In presented work, the density functional theory (DFT) was employed to check the molecular behavior of N-chlorophenyl based acetamide compound in variety of solvents. Properties such as vibrational frequency, energetic parameters and MESP properties of N-chlorophenyl based acetamide were found, moreover their dihedral angle, including bond length were also studied to find the geometry of the molecule. The findings of the FTIR spectra indicated that their peaks have precise vibrational assignments. The wavenumbers of the majority of the modes fell within the expected range of the transmittance.  This study has been conducted on the electrostatic potential of the molecule to predict relative reactivates and electrophilic and nucleophilic sites. In order to calculate the atomic charges, electronic exchange interactions, changes in the molecule's energy with charge delocalization, HOMO & LUMO studies were defined. The molecular electronic potential (MEP) of the molecule was obtained in solid, mesh, and transparent forms to investigate global and local reactivity characteristics. The theoretical study was carried out to provide complete understanding of the molecule for future applications.

Keywords: UV analysis, MEP, HOMO-LUMO, vibrational study, density functional theory