where the total energy E(Q) is assumed as the sum of contributions from atomic energies, E(N ), bond energies, E(b), the angular term, E(a), and higher-order terms. It has to be noted that although the energies are approximated using the summation term, the DFTderived energy, depends on the atomic coordinates of the whole molecule. Therefore, this simplification asserts some limitations to the associated model. Intuitively, the major contributions to the total energy, E(Q), come in the order of