The calculated quantum chemical parameters, obtained from DFT theory.
| Parameter (au) | Value |
|---|---|
| Energy of the highest occupied molecular orbital (EHOMO) | −0.229 |
| Energy of the lowest unoccupied molecular orbital (ELUMO) | −0.037 |
| Energy gap (ΔE) | 0.192 |
| Dipole moment (Debye) | 8.210 |
| Chemical hardness (η) | 0.096 |
| Chemical softness (σ) | 10.410 |
| Chemical potential (μ) | −0.133 |
| Electronegativity (χ) | 0.133 |
| Electron affinity (A) | 0.037 |
| Ionization potential (I) | 0.229 |
| Electrophilicity index (ω) | 0.092 |
| Maximum charge transfer index (ΔNmax) | 1.385 |
| Total energy (Et) | −909.39 |
| Volume (cm3 mol−1) | 139.15 |