| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)CN(C[C@H]1C[NH+](C[C@@H]1c2ccccc2)Cc3ccc4c(c3)OCO4)C(=O)c5ccccc5F |
| Molar mass | 489.25535 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.45236 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.639068 |
| InChI | InChI=1/C30H34FN2O3/c1-21(2)15-33(30(34)25-10-6-7-11-27(25)31)18-24-17-32(19-26(24)23-8-4-3-5-9-23)16-22-12-13-28-29(14-22)36-20-35-28/h3-14,21,24,26,32H,15-20H2,1-2H3/t24-,26-/m1/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1587.953257 |
| Input SMILES | CC(CN(C(=O)c1ccccc1F)C[C@H]1C[NH+](C[C@@H]1c1ccccc1)Cc1ccc2c(c1)OCO2)C |
| Number of orbitals | 608 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C30H34FN2O3/c1-21(2)15-33(30(34)25-10-6-7-11-27(25)31)18-24-17-32(19-26(24)23-8-4-3-5-9-23)16-22-12-13-28-29(14-22)36-20-35-28/h3-14,21,24,26,32H,15-20H2,1-2H3/t24-,26-/m1/s1 |
| Total Energy | -1587.922949 |
| Entropy | 3.293342D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1587.922005 |
| Standard InChI Key | InChIKey=GVYYAKAMIPSQBK-AOYPEHQESA-N |
| Final Isomeric SMILES | CC(C)CN(C[C@H]1C[NH](C[C@@H]1c2ccccc2)Cc3ccc4OCOc4c3)C(=O)c5ccccc5F |
| SMILES | CC(CN(C(=O)c1ccccc1F)C[C@H]1C[NH](C[C@@H]1c1ccccc1)Cc1ccc2c(c1)OCO2)C |
| Gibbs energy | -1588.020196 |
| Thermal correction to Energy | 0.669376 |
| Thermal correction to Enthalpy | 0.67032 |
| Thermal correction to Gibbs energy | 0.572129 |
