The stability constants (βij) and the thermodynamic parameters (ΔH°, ΔS° and ΔG°) of the complexes between diethyl phenyl (N-phenylsulfamoylamino) methyl phosphonate with Cu(II) and/or Zn(II) ions were determined by UV-visible spectrophotometric measurements in methanol at room temperature. The stable (1:2) solid-state mononuclear complexes were synthesised and characterised by FTIR, 1H-NMR, elemental analysis and magnetic moment measurements. In the DFT study, the predicted structural parameters with four exchange-correlation functionals were compared with experimental data. Their performance in predicting the vibration frequencies was also tested. Subsequently, with the best functionals thus obtained, calculations were performed on the most stable (1:2) complexes to obtain information on their structures and properties. The most stable geometrical structure, structural parameters, vibrational frequencies, UV-vis absorption spectra and global reactivity indices were carried out. The calculated results were in good agreement with the experimental findings. In order to gain further insights on the complexes properties non-linear optics (NLO), natural bond orbital (NBO), density of states (DOS) and quantum theory of atoms in molecule (QTAIM) analyses were performed. In addition, attractive bonds and van der Waals interactions were explored and visualized with reduced density gradient analysis (RDG). Finally, molecular docking was performed with Auto-Dock 4.2 to study the interactions between donors (DPSAMP or metallic complexes) and receptors [Escherichia coli (PDB code: 1HNJ) or Candida albicans (PDB code: 1H1W)].
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