| Ligand | µ (Dipole moment) | HOMO energy (eV) | LUMO energy (eV) | LUMO-HOMO gap | η (Hardness) | S (Softness) |
| Nicotine | 3.27 | −334.990 | −253.010 | 81.98 | 40.99 | 0.024 |
| Pantoprazole | 4.29 | −306.933 | −247.713 | 59.22 | 29.61 | 0.033 |