The compound (4-chlorophenyl)-N-(4-methylphenyl) nitrone (4CPNMPN) has been selected as one of the new nitrone derivative for our study. The molecular structure of the compound was investigated based on frontier orbital analysis and natural bond orbital (NBO) theory. The present work also focuses on the inhibition efficiency of the compound. It is an attempt to find the correlation between the molecular structure of the compound and possible behaviour like corrosion inhibitors. The NBO analysis and the values of electric dipole moment (μ) of the investigated molecule were computed using DFT calculations. The molecule orbital contributions were studied by using the total (TDOS) density of states. The strong evidences that the compound can be used as an efficient nonlinear optical (NLO) of 4CPNMPN were demonstrated by considerable polarizability and hyperpolarizability values obtained at DFT levels.