All the DFT calculations, including the optimization of ground-state geometry, are carried out using the Spartan 20 program. We applied the molecular mechanics' built-in Spartan 20 package to reach the interacting molecules' equilibrium geometry. We then applied single-point computations within the DFT theory to the molecular mechanically optimized equilibrium geometry using the long-range corrected hybrid density functionals, the wB97X-D functional , which includes empirical damped atom-atom dispersion corrections with 6-31G(d) basis set. The method used is efficient and cost-effective for seizing knowledge throughout biological hierarchies. We used the reaction field model for solvation (water) [the conductor-like polarizable continuum model (CPCM)], achieving a PCM (polarized continuum model) calculation .