Table 3 Energetic parameters of top hits using DFT/B3LYP/6-311G(d, p)/GD3 in the S0 gas phase.
Compound | Optimization energy (a.u.) | Dipole moment (Debye) | Polarizability (a.u.) | HOMO (eV) | LUMO (eV) | HOMO-LUMO (\(\:\varDelta\:\)eV) |
|---|---|---|---|---|---|---|
Gas phase | ||||||
5a | -2573.6 | 3.71 | 355.3 | -5.96 | -2.49 | 3.46 |
5 h | -3393.6 | 6.72 | 370.5 | -5.92 | -2.47 | 3.45 |
5 m | -2934.0 | 2.09 | 371.6 | -6.00 | -2.52 | 3.48 |
5n | -2973.3 | 3.12 | 378.6 | -5.89 | -2.46 | 3.44 |
5s | -5047.8 | 3.68 | 378.0 | -5.97 | -2.50 | 3.47 |
5t | -2672.8 | 5.81 | 357.0 | -5.92 | -2.47 | 3.45 |
5u | -5147.1 | 3.92 | 374.5 | -5.93 | -2.47 | 3.46 |
5w | -3393.6 | 6.91 | 369.8 | -5.85 | -2.72 | 3.14 |
