Table 6 Molecular properties of FBA
Quantum chemical property | FBA |
|---|---|
Molecular surface area (Å2) | 198.52 |
Energy (au) | –621.65 |
EHOMO (eV) | −8.85 |
ELUMO (eV) | 2.38 |
ELUMO-HOMO (eV) | 11.23 |
Dipole moment (debye) | 2.62 |
Solvation (kJ/mol) | −36.42 |
Volume (Å3) | 176.38 |
Polarizability | 53.04 |
Group | Cs |
η (eV) | 5.62 |