| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)C[NH+]2[C@H]3CCC[C@@H]2CC(C3)NC(=O)Nc4ccccc4F |
| Molar mass | 382.22947 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.7329 |
| Number of basis functions | 478 |
| Zero Point Vibrational Energy | 0.531029 |
| InChI | InChI=1/C23H29FN3O/c1-16-9-11-17(12-10-16)15-27-19-5-4-6-20(27)14-18(13-19)25-23(28)26-22-8-3-2-7-21(22)24/h2-3,7-12,18-20,27H,4-6,13-15H2,1H3,(H2,25,26,28)/t18-,19+,20-/f/h25-26H |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1224.82047 |
| Input SMILES | O=C(Nc1ccccc1F)NC1C[C@@H]2CCC[C@H](C1)[NH+]2Cc1ccc(cc1)C |
| Number of orbitals | 478 |
| Number of virtual orbitals | 376 |
| Standard InChI | InChI=1S/C23H29FN3O/c1-16-9-11-17(12-10-16)15-27-19-5-4-6-20(27)14-18(13-19)25-23(28)26-22-8-3-2-7-21(22)24/h2-3,7-12,18-20,27H,4-6,13-15H2,1H3,(H2,25,26,28)/t18-,19+,20- |
| Total Energy | -1224.796904 |
| Entropy | 2.767433D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1224.79596 |
| Standard InChI Key | InChIKey=LHYNUYPPNSOUNV-ACDBMABISA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)C[NH]2[C@H]3CCC[C@@H]2CC(C3)NC(=O)N[C]4[CH][CH][CH][CH][C]4F |
| SMILES | O=C(N[C]1[CH][CH][CH][CH][C]1F)N[C@@H]1C[C@@H]2CCC[C@H](C1)[NH]2C[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -1224.878471 |
| Thermal correction to Energy | 0.554596 |
| Thermal correction to Enthalpy | 0.55554 |
| Thermal correction to Gibbs energy | 0.473028 |
