| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc2c(cc1F)CC[C@@H](O2)[C@@H](C[NH2+]C[C@@H]([C@H]3CCc4cc(ccc4O3)F)O)O |
| Molar mass | 406.18299 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.87005 |
| Number of basis functions | 487 |
| Zero Point Vibrational Energy | 0.494425 |
| InChI | InChI=1/C22H26F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,26-27H,1-2,5-6,11-12,25H2/t17-,18+,21-,22-/m1/s1 |
| Number of occupied orbitals | 107 |
| Energy at 0K | -1400.313249 |
| Input SMILES | O[C@H]([C@H]1CCc2c(O1)ccc(c2)F)C[NH2+]C[C@H]([C@H]1CCc2c(O1)ccc(c2)F)O |
| Number of orbitals | 487 |
| Number of virtual orbitals | 380 |
| Standard InChI | InChI=1S/C22H26F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,26-27H,1-2,5-6,11-12,25H2/t17-,18+,21-,22-/m1/s1 |
| Total Energy | -1400.288977 |
| Entropy | 2.778098D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1400.288033 |
| Standard InChI Key | InChIKey=PQKLELRRSJLJQI-GMQQQROESA-N |
| Final Isomeric SMILES | O[C@@H](C[NH2]C[C@@H](O)[C@H]1CC[C]2[CH][C](F)[CH][CH][C]2O1)[C@H]3CC[C]4[CH][C](F)[CH][CH][C]4O3 |
| SMILES | O[C@H]([C@H]1CC[C]2[C]([CH][CH][C]([CH]2)F)O1)C[NH2]C[C@H]([C@H]1CC[C]2[C]([CH][CH][C]([CH]2)F)O1)O |
| Gibbs energy | -1400.370862 |
| Thermal correction to Energy | 0.518696 |
| Thermal correction to Enthalpy | 0.519641 |
| Thermal correction to Gibbs energy | 0.436812 |
