| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC[C@@H](C[NH+](Cc1c(nn(c1Oc2cccc(c2)F)c3ccccc3)C)CC4CC4)O |
| Molar mass | 454.2506 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.97074 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.602148 |
| InChI | InChI=1/C26H33FN3O3/c1-3-32-18-23(31)16-29(15-20-12-13-20)17-25-19(2)28-30(22-9-5-4-6-10-22)26(25)33-24-11-7-8-21(27)14-24/h4-11,14,20,23,29,31H,3,12-13,15-18H2,1-2H3/t23-/m1/s1 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1490.289477 |
| Input SMILES | CCOC[C@@H](C[NH+](Cc1c(C)nn(c1Oc1cccc(c1)F)c1ccccc1)CC1CC1)O |
| Number of orbitals | 561 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C26H33FN3O3/c1-3-32-18-23(31)16-29(15-20-12-13-20)17-25-19(2)28-30(22-9-5-4-6-10-22)26(25)33-24-11-7-8-21(27)14-24/h4-11,14,20,23,29,31H,3,12-13,15-18H2,1-2H3/t23-/m1/s1 |
| Total Energy | -1490.258924 |
| Entropy | 3.327587D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1490.25798 |
| Standard InChI Key | InChIKey=ABEVIWHMDYKWLY-HSZRJFAPSA-N |
| Final Isomeric SMILES | CCOC[C@H](O)C[NH](C[C]1[C](C)[N]N([C]2[CH][CH][CH][CH][CH]2)[C]1O[C]3[CH][CH][CH][C](F)[CH]3)CC4CC4 |
| SMILES | CCOC[C@@H](C[NH](C[C]1[C]([N][N@@]([C]1O[C]1[CH][CH][CH][C]([CH]1)F)[C]1[CH][CH][CH][CH][CH]1)C)CC1CC1)O |
| Gibbs energy | -1490.357192 |
| Thermal correction to Energy | 0.632701 |
| Thermal correction to Enthalpy | 0.633645 |
| Thermal correction to Gibbs energy | 0.534434 |
