| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)S(=O)(=O)CNC(=O)[C@@H](c2ccccc2O)N(C(=O)c3ccc(cc3)F)C(C)(C)C |
| Molar mass | 512.17812 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.53128 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.55981 |
| InChI | InChI=1/C27H29FN2O5S/c1-18-9-15-21(16-10-18)36(34,35)17-29-25(32)24(22-7-5-6-8-23(22)31)30(27(2,3)4)26(33)19-11-13-20(28)14-12-19/h5-16,24,31H,17H2,1-4H3,(H,29,32)/t24-/m1/s1/f/h29H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2018.857969 |
| Input SMILES | Cc1ccc(cc1)S(=O)(=O)CNC(=O)[C@H](N(C(C)(C)C)C(=O)c1ccc(cc1)F)c1ccccc1O |
| Number of orbitals | 602 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C27H29FN2O5S/c1-18-9-15-21(16-10-18)36(34,35)17-29-25(32)24(22-7-5-6-8-23(22)31)30(27(2,3)4)26(33)19-11-13-20(28)14-12-19/h5-16,24,31H,17H2,1-4H3,(H,29,32)/t24-/m1/s1 |
| Total Energy | -2018.825374 |
| Entropy | 3.386919D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2018.824429 |
| Standard InChI Key | InChIKey=SIANTAVLXLXLDE-XMMPIXPASA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[S]([O])(=O)CNC(=O)[C@@H]([C]2[CH][CH][CH][CH][C]2O)N(C(=O)[C]3[CH][CH][C](F)[CH][CH]3)C(C)(C)C |
| SMILES | C[C]1[CH][CH][C]([CH][CH]1)[S@]([O])(=O)CNC(=O)[C@H](N(C(C)(C)C)C(=O)[C]1[CH][CH][C]([CH][CH]1)F)[C]1[CH][CH][CH][CH][C]1O |
| Gibbs energy | -2018.92541 |
| Thermal correction to Energy | 0.592405 |
| Thermal correction to Enthalpy | 0.593349 |
| Thermal correction to Gibbs energy | 0.492369 |
