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Quantum chemical parameters of DHPAMP calculated using DFT.
| Quantum chemical parameters | Values |
|---|---|
| Total energy Etot (eV) | -37,393.74736 |
| EHOMO (eV) | −5.89970 |
| ELUMO (eV) | −0.26122 |
| ΔEgap(ELUMO-EHOMO) (eV) | 5.63848 |
| Dipôle moment (µ) (debye) | 4.8495 |
| Hardness (η) | 2.81924 |
| Softness (σ) | 0.45612 |
| Electronegativity (χ) | 3.08046 |
| Electrophilicity (ω) | 1.68294 |
