Insilico molecular modeling, docking and spectroscopic [FT-IR/FT-Raman/UV/NMR] analysis of Chlorfenson using computational calculations

In the present work, the recorded FT-IR/FT-Raman spectra of the Chlorfenson (4-Chorophenyl-4-chlorobenzenesulfonate) are analysed. The vibrational sequence pattern of the molecule related to the substitutions is intensely analysed. The 13C NMR and 1H NMR chemical shifts are calculated by using the gauge independent atomic orbital (GIAO) technique with HF/B3LYP/B3PW91 methods on same basis set. A study on the electronic properties; absorption wavelengths, excitation energy, dipole moment and frontier molecular orbital energies, are performed by HF and DFT methods. The calculated energy of Kubo gap (HOMO and LUMO) ensures that the charge transfer occurs within the molecule. Besides frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP) is executed. NLO properties and Mulliken charges of the Chlorfenson is also calculated and interpreted. The thermodynamic properties (heat capacity, entropy, and enthalpy) of the title compound at different temperatures are calculated in gas phase. Biological properties like the target receptor identification, and identification of Interacting residues, of this compound is identified and analysed by using SWISSMODEL, Castp, Hex and Pdb Sum. By using these properties, the mechanism of action of this compound on ATP Synthase of Tetranychus urticae is found and it is very much useful to develop efficient pesticides having less toxic to the environment.