Molecular descriptor total interaction energy

H-bonding is an important, but not the sole, interatomic interaction. Thus, total energy is usually calculated as the sum of steric, electrostatic, H-bonding and other components of interatomic interactions. A similar situation holds with QSAR studies of any property (activity) where H-bond parameters are used in combination with other descriptors. For example, five molecular descriptors are applied in the solvation equation of Kamlet-Taft-Abraham excess of molecular refraction (Rj), which models dispersion force interactions arising from the polarizability of n- and n-electrons the solute polarity/polarizability (ir ) due to solute-solvent interactions between bond dipoles and induced dipoles overall or summation H-bond acidity (2a ) overall or summation H-bond basicity (2(3 ) and McGowan volume (VJ [53] ... 

A set of - molecular descriptors including the molecular surface area and empirically derived descriptors accounting for dispersion, polar and hydrogen bonding interactions [Grigoras, 1990]. They were proposed to empirically express the molecular surface energy using atomic contributions to the total molecular surface. The molecular surface interaction terms are ... 

Quantum chemical descriptors give information about the electronic structure of the molecule. They are obtained by molecular orbital calculations and they mainly describe electronic interaction These includes, the energy of the highest occupied molecular orbital, Ehomo, which is a quantitative measure for the chemical reactivity of the compound-ionization potential of a molecule, the energy of the lowest imoccupied molecular orbital, EiuMOr which accounts for the electron affinity, refractivity, and total energy. The Ehomo-Elumo gap or ionization potential can be important descriptors for predicting how molecules will react. 

---