The molecular electrostatic potential (MESP) at a specific point P(x,y,z) near a molecule represents the force exerted on a positively charged particle, such as a proton, located at point P due to the electrical charge distribution generated by the molecule's electrons and nuclei. This potential is commonly utilized to identify regions with high electron density. The analysis of electrostatic potential V(r) that arises from the interplay of a molecule's nuclei and electrons, we can derive essential quantities such as atomic charges, bond orders, free valences, frontier electron densities, and transition state energies, thereby providing a comprehensive understanding of the intricate nature of chemical species. The electrostatic potential, V(r) is intricately linked to the total charge density ρ(r) via