Basis Set Calculations Research Articles

Hartree-fock roothaan calculations using optimized huzinaga orbitals on small molecules

We present the ground-state solution of some small molecules using the Hartree–Fock Roothaan method with the optimized Huzinaga basis set. Unlike the previously used least-square methods, the contraction coefficients and exponents of Huzinaga-parameterized primitive Gaussian functions for minimal basis sets are energy-optimized at the atomic level for each molecule. Consequently, as an alternative to and in comparison with standard parameterization, the optimized orbitals significantly improve the total energy and the equilibrium bond length with substantial enhancement shown for heavier nuclei. Despite similar computational cost, the application of our scheme leads to much improved minimal-basis-set Hartree–Fock calculations with less required parameters to match the large basis set calculations. Furthermore, the localization of the electrons near the nuclei which is missing with the standard parameterization is observed with the current scheme.

Using single and double laser pulses on the molecular Ni4@C48H36 system to design integrated nanospintronic units.

The accomplishment of long-distance spin transfer scenarios between several magnetic centers is a big challenge for building and supporting spin-logic units for developing future all-optical magnetic unit operations. Using high-level quantum chemistry theory CCSD and EOM-CCSD, we systematically study the ultrafast laser-induced spin-dynamics process on a carbon-based material, to which four magnetic centers are attached. We show that the CCSD method with the 6-31G basis set calculation is sensitive to the C-Ni bond length. The spin density distribution, which is computed using EOM-CCSD with LanL2DZ+ECP calculations, Mulliken population analysis, including spin-orbit-coupling (SOC) and a magnetic field, fulfills the requirements for achieving spin dynamics processes. Different local spin-flip and spin-transfer processes are accomplished within the subpicosecond regime. The impact of the propagation direction of the laser pulse by switching their polar and the azimuthal angles in spherical coordinates on the spin dynamics processes is analyzed. Double laser pulses with time delay δt ≥ 200 × FWHM yield in a realistic magnetic field gradient selectively a lateral resolution, which corresponds to distances smaller than the CMOS scale (2 nm in 2024) while our system size is comparable to the CMOS scale. Here Λ and V processes with two quasi-degenerate intermediate levels are used. We propose a model of an integrated spin-logic processor created from an array of individual spin-logic blocks, which are realized by four magnetic centers Ni. The findings of this study demonstrate the enormous potential of using laser-induced spin dynamics as the fundamental mechanism for future molecular magnetic technology.

Molecular Docking and DFT Calculations of Anthracene: Insights from Quantum Chemical Methods

AbstractThe molecular structure and spectroscopic data of (2E)‐1‐(Anthracen‐9‐yl)‐3‐(4‐nitrophenyl)prop‐2‐en‐1‐one are obtained from DFT (B3LYP) with 6‐31G(d,p) and 6‐31G+(d,p) basis set calculations. The geometry of the molecule is fully optimized, vibrational spectra are calculated and fundamental vibrations are assigned on the basis of potential energy distribution (PED) of the vibrational modes. Molecular parameters such as bond length and bond angle are calculated with the same level of theory. The intramolecular charge transfer is calculated by means of natural bond orbital analysis (NBO). Besides, the molecular electrostatic potential (MEP), HOMO ‐ LUMO, Fukui functions, RDG and ELF are performed. The biological effect is made on the basis of prediction of molecular docking results.

Simple Composite Approach to Efficiently Estimate Basis Set Limit CCSD(T) Harmonic Frequencies and Reaction Thermochemistry.

We introduce a simple strategy that combines the G3(MP2) composite method and explicitly correlated coupled cluster CCSD(T)-F12 method to efficiently estimate complete basis set CCSD(T) molecular geometries and harmonic vibrational frequencies at the cost of a double-ζ basis set calculation. Based on a large test set of 61 neutral, ionic, and open-shell molecules, and additionally 31 molecules in the HFREQ2014 data set, we demonstrate that this composite strategy has an average accuracy of 2 cm-1 or better relative to complete basis set CCSD(T) values. Using this approach, we estimated 696 CCSD(T)/CBS reaction energies of small to medium-sized systems containing up to 6 heavy atoms and confirmed existing approximations that use small basis set density functional theory methods [e.g., M06-2X/6-31+G(d)] to calculate thermal contributions to reaction enthalpies and Gibbs free energies that are accurate to within 0.2 kcal mol-1 on average.

Nitrogen as a probable problematic factor of computational chemistry: A benchmarking study

In the present study, theoretical IR frequencies and geometric parameters of triamterene, furosemide, and triamterene-furosemide salt were investigated. ORCA software was handled for commonly used BLYP, B3LYP, and HF (combined with various basis sets including 6-31G**, def2-SVP, cc-pVDZ, and pcseg-1 basis sets) calculations. Theoretical IR frequencies and geometric parameters of triamterene and furosemide were compared with the corresponding experimental data. In addition, theoretical geometric parameters of triamterene-furosemide salt were, as well, compared with the corresponding experimental data. Based on these comparisons, the performances of computational methods/basis sets were measured. As a result of this study, it was discovered that the studied computational approaches were generally successful in the prediction of molecular geometries and IR frequencies of the target molecules. When IR and geometry data were more deeply investigated, it was observed that there were problems specific to nitrogen atoms. The computed geometry and IR of amine and sulphonamide nitrogen atoms’ bonds strongly disagreed with the experimental data. Similar disagreements were also observed for sulphur, oxygen, and cyclic hydrogen atoms but the level of disagreements was lower.

Hydrogen bonding guest-water interactions in pinacolone, tert-butyl amine, and tert-butylmethyl ether: a theoretical study on energetics, structure, and topological +

In guest-host interactions, guest molecules used for hydrogen bonding potential of clathrate hydrate cages are involved as "promoters" for hydrogen or methane storage. Among the promoter molecules, there are pinacolone and tert-butylmethyl ether containing oxygen atom, and tert-butyl amine among those containing nitrogen atom. The dimer and trimer interactions of these molecules with the water clusters were investigated. The cooperativity effect, which is a measure of the hydrogen bonding of these oxygen and nitrogen-containing complexes, was calculated and these complexes were analyzed. Moreover, molecular electrostatic potential (MEP) analysis was performed to determine intermolecular interactions. Clusters of several molecules may seem like a non-significant state of matter; however, in systematic studies with small clusters, important results can be obtained. Therefore, it is very useful to work with clusters to understand the properties of the dense phase, and this study aimed to examine the properties of structures, energies, infrared vibration frequencies, and topological parameters, which develop as a result of the interaction of structures in different clusters with water molecules. The MP2 level was performed using aug-cc-pVDZ basis set calculations for this study. Tight converting criteria were used in the optimization step. Harmonic vibrational modes were calculated at the MP2/aug-cc-pVDZ level. Each minima obtained from the MP2 level was subjected to single-point energy calculations using CCSD(T) levels with the aug-cc-pVDZ basis set by the Gaussian16 package program suite. Thetopological analyseswere performed withnon-covalent interaction (NCI). MEP surface of the complex was also composed by Gaussian program using the optimized geometry at a MP2/aug-cc-pvdz level.

Size-Reduced Basis Set Calculation of Accurate Isotropic Nuclear Magnetic Shieldings Using CTOCD-GRRO and GPRO Methods in Amino Acids and Oligopeptides

The origin-independent magnetically induced CTOCD-GRRO and -GPRO (after continuous transformation of the origin of the current density-gradient of ρ and gradient of a power of ρ) current densities are shown to vary linearly with respect to their own defining α and β parameters. The same is reflected in the connected magnetic properties, in particular the magnetic shielding. This is exploited to find values for α and β that, using small basis sets, provide isotropic nuclear magnetic shieldings matching an accurate prediction, chosen as the complete basis set limit. An application to the 20 naturally occurring amino acids shows that different nuclei require different values of the parameters, which have been determined at the BHandHLYP/6-31+G(d,p) level with or without consideration of diversified chemical environments. Using CTOCD-GRRO and -GPRO methods, equipped with the optimized parameters at this low-cost level of calculation, 1H, 13C, 15N, and 17O magnetic shielding constants in glutathione, ophthalmic acid, and thyrotropin-releasing hormone are predicted with nearly the same accuracy as that of much more expensive calculations.

DFT and TD-DFT study of hydrogen bonded complexes of aspartic acid and n water (n = 1 and 2)

Hydrogen bonds (HB) influence the conformational preferences of biomolecules and their optical and electronic properties. The directional interaction of molecules of water can be a prototype to understand the effects of HBs on biomolecules. Among the neurotransmitters (NT), L-aspartic acid (ASP) stands out due to its importance in health and as a precursor of several biomolecules. As it presents different functional groups and readily forms inter- and intramolecular HBs, ASP can be considered a prototype for understanding the behavior of NTs when interacting by HB with other substances. Although several theoretical studies have been performed in the past on isolated ASP and its formed complexes with water, both in gas and liquid phases, using DFT and TD-DFT formalisms, these works did not perform large basis set calculations or study electronic transitions of ASP-water complexes. We investigated the HB interactions in complexes of ASP and water molecules. The results show that the interactions between the carboxylic groups of ASP with water molecules, forming cyclic structures with two HBs, lead to more stable and less polar complexes than other conformers formed between water and the NH2 group. It was observed that there is a relationship between the deviation in the UV-Vis absorption band of the ASP and the interactions of water with the HOMO and LUMO orbitals with the stabilization/destabilization of the S1 state to the S0 of the complexes. However, in some cases, such as 1:1 complex ASP-W2, this analysis may be inaccurate due to small changes in ΔE. We studied the landscapes of the ground state surface of different conformers of isolated L-ASP and the L-ASP-(H2O)n complexes (n = 1 and 2) using the DFT formalism, with the B3LYP functional, and six different basis sets: 6-31 + + G(d,p), 6-311 + + G(d,p), D95 + + (d,p), D95V + + (d,p), cc-pVDZ, and, cc-pVTZ basis sets. The cc-pVTZ basis set provides the minimum energy of all conformers, and therefore, we performed the analysis with this basis set. We evaluated the stabilization of the ASP and complexes using the minimum ground state energy, corrected by the zero point energy and the interaction energy between the ASP and the water molecules. We also calculated the vertical electronic transitions S1 ← S0, and their properties using the TD-DFT formalism at B3LYP/cc-pVTZ level with the optimized geometries for S0 state with the same basis set. For the analysis of the vertical transitions of isolated ASP and the ASP-(H2O)n complexes, we calculated the electrostatic energy in the S0 and S1 states. We performed the calculations with the Gaussian 09 software package. We used the VMD software package to visualize the geometries and shapes of the molecule and complexes.

All-Electron Plane-Wave Electronic Structure Calculations.

We demonstrate the use of the plane wave basis for all-electron electronic structure calculations. The approach relies on the definition of an analytic, norm-conserving, regularized Coulomb potential, and a scalable implementation of the plane wave method capable of handling large energy cutoffs (up to 80 kRy in the examples shown). The method is applied to the computation of electronic properties of isolated atoms as well as the diamond and silicon crystals, MgO, solid argon, and a configuration of 64 water molecules extracted from a first-principles molecular dynamics simulation. The computed energies, band gaps, ionic forces, and stress tensors provide reference results for the validation of pseudopotentials and/or localized basis sets. A calculation of the all-electron band structure of diamond and silicon using the SCAN meta-GGA density functional allows for a validation of calculations based on pseudopotentials derived using the PBE exchange-correlation functional. In the case of (H2O)64, the computed ionic forces provide a reference from which the errors incurred in pseudopotential calculations and in localized Gaussian basis sets calculations can be estimated.

Benchmarking computational chemistry approaches on iminodiacetic acid

In the present study, theoretical harmonic vibrational frequencies (IR and Raman), carbon and proton NMR chemical shifts, geometric parameters, atomic charges (only for heteroatoms), reactivity indices (eLUMO, eHOMO, electronegativity, and hardness), and thermodynamical data (inner energy, enthalpy, Gibbs free energy, and entropy) of iminodiacetic acid (IDA) molecule have been investigated. We utilized ORCA software for B3LYP and HF (combined with Pople and Karlsruhe basis sets) calculations and MOPAC2016 software for semi-empirical calculations (AM1, PM3, and PM6). Theoretical vibrational frequencies and carbon and proton NMR chemical shifts have been compared with the corresponding experimental data. Although there was a strong correlation between the experimental and computational vibrational frequencies at low frequencies (<2200 cm−1), the computational predictions of vibrational frequencies were unsuccessful at high frequencies (>2200 cm−1). Distinctly, the studied computational approaches appeared to perform better in the prediction of carbon and proton NMR chemical shifts. Theoretical vibrational frequencies were also compared to each other to understand the impact of method choice (HF vs B3LYP D3 vs semi-empirical methods), dispersion correction (B3LYP D3 vs B3LYP), water solvation (SMD supplemented vs non-supplemented calculations), the family of basis set (Pople vs Karlsruhe basis sets), numbers of zeta (double vs triple zeta), polarization function (polarized vs nonpolarized basis sets), and diffusion function (diffusion supplemented vs non-supplemented basis sets). Moreover, geometric parameters, heteroatom charges, reactivity indices, and thermodynamical data produced by distinct computational approaches, as well, were compared to each other. Based on these comparisons, we detected critical factors (such as water solvation) acting on the computation of geometries, energies, and charges.

Investigation of Propyphenazone Molecule by Quantum Chemical Methods

Computational chemistry approaches were used to manage the phenazone molecule. The phenazone molecule was optimized at the 3-21G (d) level. The structural parameters were investigated. IR and NMR techniques, which are spectroscopic approaches, were used to determine the structure. The highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy, hardness (η), softness (σ), chemical potential (μ), electronegativity (χ), electrophilicity index (ω), nucleophilicity index (ε), the electron accepting power (ω+), electron-donating power (ω-), and polarizability of the propyphenazone molecule were investigated.&#x0D; NMR spectra for 1H and 13C, as well as UV-Vis spectra, were obtained. HOMO-LUMO and molecular electrostatic potential (MEP) analyses were carried out. The theoretical calculations for the molecular structure and spectroscopy were done using the Gaussian 09 software with HF and 3-211G (d) basis set calculations. The GaussSum 3 software was used to compute the density of state (DOS).

Study of the Electrochemical Behavior of N-Substituted-4-Piperidones Curcumin Analogs: A Combined Experimental and Theoretical Approach

The electrochemical behavior of N-methyl- and N-benzyl-4-piperidone curcumin analogs were studied experimentally and theoretically. The studied compounds present different substituents at the para position in the phenyl rings (-H, -Br, -Cl, -CF3, and -OCH3). We assessed their electrochemical behavior by differential pulse and cyclic voltammetry, while we employed density functional theory (DFT) M06 and M06-2x functionals along with 6-311+G(d,p) basis set calculations to study them theoretically. The results showed that compounds suffer a two-electron irreversible oxidation in the range of 0.72 to 0.86 V, with surface concentrations ranging from 1.72 × 10-7 to 5.01 × 10-7 mol/cm2. The results also suggested that the process is diffusion-controlled for all compounds. M06 DFT calculations showed a better performance than M06-2x to obtain oxidation potentials. We found a good correlation between the experimental and theoretical oxidation potential for N-benzyl-4-piperidones (R2 = 0.9846), while the correlation was poor for N-methyl-4-piperidones (R2 = 0.3786), suggesting that the latter suffer a more complex oxidation process. Calculations of the BDEs for labile C-H bonds in the compounds suggested that neither of the two series of compounds has a different tendency for a proton-coupled electron transfer (PCET) oxidation process. It is proposed that irreversible behavior is due to possible dimerization of the compounds by Shono-type oxidation.

The synthesis and photoelectrical performances of perylenediimide-based devices as an interface layer in metal-organic-semiconductors

The symmetric and asymmetric perylenediimide (PDI)-based organic ligands Ph-PDI-Ph (1), Pyr-PDI-Pyr (2), and Pyr-PDI-Ph (3) were synthesized. Au/(Pyr-PDI-Ph)/p-Si (D1), and Au/(Ph-PDI-Ph)/p-Si (D2) devices were fabricated using thermal evaporation and their photodiode performances were examined under the irradiation of 100 mW.cm−2 at −2 V. In addition to the analysis of photodiode performances, the electrical properties depending on temperature and frequency of these structures were calculated using three different methods, which are the thermionic emission, Norde function, and Cheung&Cheung function. Furthermore, the molecular geometry, electronic absorption spectra, HOMO-LUMO and MEP surface analysis of the molecules mentioned were computed using the DFT/B3LYP method with 6-31 G (d,p) basis set and DFT calculations supported both the non-planar structures or propeller structures and compatibility of the theoretical results with the experimental data. The results supported that the fabricated D1 and D2 devices can form a basis for practical applications in optoelectronic device applications, especially photodiodes and photodetectors.

Synthesis, characterization, vibrational analysis and computational studies of a new Schiff base from pentafluoro benzaldehyde and sulfanilamide

This work presents the characterization of (E)-4-(((perfluorophenyl)methylene)amino)benzenesulfonamide (PFNI) by spectral techniques and quantum chemical calculations. The structure was investigated by FT-IR, UV–Vis and NMR techniques. The geometrical parameters and energies have been obtained from Density functional theory (DFT) B3LYP (cc-pVDZ) basis set calculation. The geometry of the molecule was fully optimized, vibrational spectra were calculated and fundamental vibrations were assigned on the basis of potential energy distribution (PED) of the vibrational modes, calculated with VEDA program. 1H and 13C NMR chemical shifts of the molecule were calculated using Gauge-independent atomic orbital method (GIAO). The electronic properties such as excitation energies, wavelength performed by Time dependent density functional theory (TD-DFT) results complements with the experimental findings. NBO analysis has been performed for analyzing charge delocalization throughout the molecule. The calculation results were applied to simulate spectra of the title compound, which show excellent agreement with observed spectra. To provide information about the interactions between staphylococcus aureus (4EMW) protein and the novel compound theoretically, docking studies were carried out using autodock-4.

Spectroscopic and Quantum Chemical Studies on the Structure of 3-chloro-2-{(2Z)-2-[1-(4 methoxyphenyl)ethylidene]hydrazinyl}pyridine

3-chloro-2-{(2Z)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl}pyridine (HL) was prepared and its structure elucidated by LC/MS-MS, 1H and 13C-NMR, UV-Vis, elemental analysis, FT-Raman and FT-IR. All theoretical calculations and optimized geometry were obtained from the 6-31G(d,p) basis set calculations. Calculated and scaled data of the molecule were compared with the observed FT-Raman and FT-IR spectroscopic data. The theoretical chemical shifts of the HL were performed in chloroform by using the same level with the GIAO method. The UV-Vis analyses of the HL were carried out at three different concentrations in chloroform and ethanol solvents and between 240-440 nm; the calculations of UV-Vis spectra analyses were performed via the TD-DFT method. The charge transfer and hyperconjugative and conjugative interactions were analyzed using the NBO analysis. Furthermore, frontier molecular orbitals (FMOs) and molecular electrostatic potential (MEP) were also measured using the same method. This work provides a comprehensive electronic properties, vibration analysis and structural information of the title compund.

Investigation of Electronic Structural, Thermodynamic Properties, Spectroscopic Analysis (FT-IR, FT-RAMAN, UV-Vis) of Nitromethane

In the present work, the computational investigation of Electronic molecular structural, Thermochemistry, Spectroscopical analysis: (FT-IR, FT-RAMAN, UV-Vis) of Nitromethane (CH3NO2) are performed by Gaussian and the calculations are compared with the existing experimental and theoretical data available for the molecule. Optimized structure, fundamental scaled and unscaled vibrational frequencies, Mulliken charges are modeled using HF method, DFT (Density Functional Theory), and different basis sets. Study of thermodynamic functions: partition function, thermal energy, entropy, and specific heat capacity of the Nitromethane as a function of temperatures and MEP (molecular electrostatic potential) are obtained using density functional theory, B3LYP/ Basis Set-1 (6-311++G(d,p) ). The B3LYP/ Basis Set-1 (6-311++G(d,p)) basis sets calculations used here matches well with the experimental infrared spectra data over the other calculations. The oscillator strength and energy calculations alongwith spectroscopic analysis in terms of UV-Visible spectrum on the optimized structure of Nitromethane using TD-DFT, time-dependent DFT are performed in this paper.

Spectroscopic (FTIR, UV-Vis, NMR) investigations, DFT predictions of global reactivity descriptors and efficient corrosion inhibitors of N-carbobenzoxy-L-ValineSuccinimidyl Ester

The stable conformation of molecular structure, vibrational frequencies and electronic absorption spectra of N-Carbobenzoxy-L-Valine-Succinimidyl Ester were established using DFT/B3LYP/6-311G basis set calculations. The compound was characterized by spectroscopic profiling employing FT-IR, UV–Visible and NMR spectra both experimentally and theoretically. The HOMO–LUMO analysis was carried out with different applied electric fields. Molecular Electrostatic Potential (MEP), First order hyperpolarizability, and Fukui functions calculation were also performed. The global reactivity descriptors were calculated to establish the relationship between the descriptors and corrosion inhibition efficiency. Molecular orbital calculations reveal that the molecule may be bioactive based on its global reactivity.

Molecular docking and computational studies investigation on a bioactive anti-cancer drug: Thiazole derivatives

In the present work, the 1-Benzyl-3-[2-(3-(4-chlorophenyl)-5-[4-(propan-2-yl)phenyl]-4,5-dihydro-1H-pyrazol-1-yl)-4-oxo-4,5-dihydro-1,3-thiazol-5(4H)-ylidene]-2,3-dihydro-1H-indol-2-one (BCPOT) anticancer candidates to treatment of breast cancer based on B3LYP level 6-31G(d,p) and LanL2DZ basis sets calculations and molecular docking. BCPOT have been proposed as potential stabilization energies, and topological properties have been evaluated as a function of acceptors and donor groups present in their structures. Detailed interpretation of the vibrational spectral assignments has been carried out using the Potential energy distribution (PED) analysis. The evaluation of the Fukui functions has also been carried out to describe the activity of the sites in the title compound. The non-covalent interaction (NCI) of the molecule has been explained by a reduced density gradient. Molecular electrostatic potential explains the nucleophilic and electrophilic reaction of the molecule. Molecular orbital interaction has been explained by Frontier molecular orbitals. For a better prediction of the anticancer properties of the proposed compound, molecular docking calculations are performed by using four structures of breast cancer activity. Docking results have been discussed based on binding affinities and the interaction types among ligands and different amino acid residues, indicating the powerful ability of ligands in front of the novel cancer disease.

A path integral ground state approach for asymmetric top rotors with nuclear spin symmetry: Application to water chains

A path integral ground state (PIGS) approach for the simulation of asymmetric top rotors is presented. The method is based on Monte Carlo sampling of angular degrees of freedom. A symmetry-adapted rotational density matrix is used to account for nuclear spin statistics. To illustrate the method, ground-state properties of collections of para-water molecules confined to a one-dimensional lattice are computed. Those include energetic and structural observables. An advantage of the PIGS method is that expectation values can be obtained directly since the square of the wavefunction is sampled during a simulation. To benchmark the method, ground state energies and orientational distributions are computed using exact diagonalization for a single para-water molecule in an external field using a finite basis of symmetric top eigenfunctions. Benchmark results are also provided for N = 2 para-water molecules pinned to lattice sites at various distances to sample the crossover from hydrogen bonding to the dipole-dipole interaction regime. Excellent agreement between the PIGS results and the finite basis set calculations is observed. A thorough analysis of the convergence in terms of the imaginary time propagation length and systematic Trotter error is performed. The PIGS approach is then applied to a chain of N = 11 water molecules, and an equation of state is constructed in terms of the intermolecular separation. Ordering effects are also studied, and a transition between hydrogen bonding to dipole-dipole alignment is observed. The method is scalable and can also be applied in higher dimensions.

Conformational & spectroscopic characterization, charge analysis and molecular docking profiles of chromone-3-carboxylic acid using a quantum hybrid computational method

The Spectroscopic profile of Chromone-3-Carboxylic Acid (abbreviated as C3CA) was examined using FT-IR, FT-Raman, UV, 1H and 13C NMR techniques. The geometrical parameters and energies attained from DFT/B3LYP method with 6–311++G (d,p) basis sets calculations. The geometry of the molecule was fully optimized, vibrational spectra were calculated and assigned the fundamental vibrations on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. The XRD data obtained from the computed geometric parameters shows that there is little deviation in the structure due to the substitution of the COOH group in the molecule. Using NBO study, the delocalization of the electron and the corresponding attraction between the orbitals shows that the lone pair transition has higher stabilization energy when compared with remaining atoms. The 1H and 13C NMR chemical shifts are calculated using GIAO method and the experimental chemical shifts were analysed with theoretical values which reflects better coincidence. The electronic properties, HOMO and LUMO energies, are performed with TD-DFT reproduces good with the experimental findings. Besides, frontier molecular orbitals (FMO), the high reactive nature of the molecule is identified with MEP and global reactivity descriptor analysis are performed. In addition, the molecular docking study was conducted, and results of the docking study identified the sugar phosphatase inhibitor activity of the target molecule (C3CA).