Quantum descriptors



Dipolar moment

Energy of the HOMO

Energy of the LUMO

Acidity by hydrogen bonding [16]

Basicity by hydrogen bonding [16]

Chemical elecrtonegativity [17]

Chemical hardness [17]

Chemical softness [17]

Smallestnegative charge of the molecule

Larger positive charge of the hydrogenatoms of the molecule

Sum of absolutes values of net electrical charges of Mulliken