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The Fourier transform infrared (FT-IR) and Fourier transform Raman (FT-Raman) of N-(4-Chloro-3-methylphenyl)-2-phenylacetamide ( N4C3M2P ) were recorded in the regions 4000–400 cm −1 and 4000–100 cm −1 respectively, in the solid phase. The molecular structures, vibrational wave numbers, infrared intensities, Raman scattering activities were calculated using DFT method with B3LYP/6–311 + +G(d,p) basis set. Detailed interpretations of the vibrational spectra have been carried out with the aid of normal co-ordinate analysis (NCA) following the scaled quantum mechanical force field methodology. Molecular electrostatic potential (MEP) and HOMO-LUMO energy levels are also constructed. The stability of molecule has been analyzed by NBO analysis. The molecule orbital contributions were studied by using the total density of states (TDOS), the sum of α and β electron density of states (α β DOS). Fukui functions, local softness and eletrophilicity indices for selected atomic sites of the title compound are determined. To study the biological activity of the investigation molecule, molecular docking (ligand-protein) stimulations are performed by using autoDock 4.2.6. The hydrogen bond lengths and binding energy values are determined. Finally, the thermal behaviors of the N4C3M2P compound have been calculated by different temperature. [ABSTRACT FROM AUTHOR]