Compound

Total Energy

(Kcal/mol)

Binding Energy

(Kcal/mol)

Electronic

Energy (Kcal/mol)

Hydration

Energy (Kcal/mol)

Heat of Formation

(Kcal/mol)

HOMO

(eV)

LUMO

(eV)

L1

−49870.05

−1465.47

−236244.78

−6.61

472.77

−10.2561

−2.2363