DFT computation results of C. roseus phytochemicals.
| S. no | HOMO (eV) | LUMO (eV) | ΔEHOMO–LUMO (eV) | χ (eV) | η (eV) | σ (eV) | ω | Δ |
|---|---|---|---|---|---|---|---|---|
| 1 | 6.2228 | 2.2146 | 4.0081 | 4.2187 | 2.0041 | 0.4990 | 4.4402 | 0.1544 |
| 2 | 6.2227 | 2.2741 | 3.9486 | 4.2484 | 1.9743 | 0.5065 | 4.5709 | 0.1533 |
| 3 | 5.9344 | 2.2087 | 3.6292 | 4.07155 | 1.8628 | 0.5368 | 4.4496 | 0.1652 |
| 4 | 5.8901 | 2.1475 | 3.5972 | 4.0188 | 1.8713 | 0.5343 | 4.3153 | 0.1680 |
| M. Alkaloids | 6.4034 | 2.3838 | 4.0196 | 4.3936 | 2.0098 | 0.4975 | 4.8023 | 0.1446 |
| Indole-P | 5.5962 | 1.2577 | 4.3385 | 3.4269 | 2.1692 | 0.4609 | 2.7068 | 0.6422 |
| Flavonoid-P | 5.2330 | 0.3752 | 4.8578 | 2.8041 | 2.4289 | 0.4117 | 1.6186 | 0.8299 |