NBO analysis has been the most commonly used method to evaluate the stability of a molecular system (E2) based on the level of delocalization of charge through a bonding-antibonding interaction between the electron donor (i) and acceptor(j) orbitals. NBO analysis provides a localized interpretation of the input wave function for any given DFT computational level by approximating to the solutions of Schrodinger's equation. The analyzed wave functions are transformed into a complete orthonormal set of 1-center (NAO) and 2-center (NBO) localized orbitals which describes the total N-electron density and other chemical properties acquired by the maximum occupancy orbitals which converge the quickest. . NBOs are calculated based on the diagonal element of the Fock matrix, represented by