| TD-DFT/B3LYP/ 6-311G++(d,p) |
2-Nitrophenol |
2,6-Nitrophenol |
2,4,6-Nitrophenol |
| Etotal (Hartree) |
512.10 |
534.23 |
568.59 |
| EHOMO (eV) |
7.447 |
7.809 |
8.363 |
| ELUMO (eV) |
2.683 |
3.680 |
4.296 |
| ΔEHOMO-LUMO gap (eV) |
4.763 |
4.129 |
4.067 |
| EHOMO-1 (eV) |
7.856 |
8.133 |
8.865 |
| ELUMO+1 (eV) |
1.329 |
3.001 |
3.910 |
| DEHOMO-1-LUMO+1 gap (eV) |
6.527 |
5.132 |
4.955 |
| Chemical hardness (h) |
2.381 |
2.064 |
2.033 |
| Electronegativity (c) |
2.632 |
2.985 |
3.315 |
| Chemical potential (µ) |
-5.065 |
-5.744 |
-6.329 |
| Chemical softness(S) |
0.419 |
0.484 |
0.491 |
| Electrophilicity index (ω) |
5.387 |
7.476 |
9.851 |
| Dipole moment |
5.065 |
4.896 |
1.837 |
|
