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The molecular and biological properties of 4-Chloro-2-methylphenoxy acetic acid constructed by addition of appropriate ligands on suitable place of phenoxy acidic acid have been sumptuously interpreted in this research work. The investigation made using experimental tools such as FT-IR, FTRaman, NMR and UV-Visible spectroscopy and theoretical tool; HF and DFT quantum computations. The systematic analyses associated with molecular dynamic characteristics have been performed to explore unknown physico-chemical properties and applications. The dislocation of chemical shift of base and ligand group in downward and upward field according to the anisotropic chemical reaction was discussed deeply and the tailored chemical mechanism to induce physico-chemical properties was determined. The transformation of electro-chemical energy by inducing transitions among electronic degeneracy interaction orbitals was examined. The important CTcomplex of the molecule was found and the transitions between NBMO have been inspected. The rule of 5 (RO5) was validated for the present compound. The QSAR properties were computed and accounted for describing biological activity. The drug activity was elucidated according to the regulator and controller of the ligand groups over base system. The reduced toxicity effect was evaluated and verified by simulating VCD spectrum.