| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)S(=O)(=O)CNC(=O)[C@H](c2ccccc2O)N(c3ccccc3Cl)C(=O)C=C(C)C |
| Molar mass | 526.13292 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.71305 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.533081 |
| InChI | InChI=1/C26H30F4N3O3/c1-17(36-21-8-6-20(27)7-9-21)14-32-23(34)22-15-33(16-25(22)10-12-31-13-11-25)24(35)18-2-4-19(5-3-18)26(28,29)30/h2-9,17,22H,10-16,31H2,1H3,(H,32,34)/t17-,22+/m0/s1/f/h32H |
| Number of occupied orbitals | 138 |
| Energy at 0K | -2377.775401 |
| Input SMILES | CC(=CC(=O)N(c1ccccc1Cl)[C@@H](c1ccccc1O)C(=O)NCS(=O)(=O)c1ccc(cc1)C)C |
| Number of orbitals | 602 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C26H30F4N3O3/c1-17(36-21-8-6-20(27)7-9-21)14-32-23(34)22-15-33(16-25(22)10-12-31-13-11-25)24(35)18-2-4-19(5-3-18)26(28,29)30/h2-9,17,22H,10-16,31H2,1H3,(H,32,34)/t17-,22+/m0/s1 |
| Total Energy | -2377.742313 |
| Entropy | 3.491129D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2377.741369 |
| Standard InChI Key | InChIKey=ANEUFCYWCGYXDB-HTAPYJJXSA-N |
| Final Isomeric SMILES | CC(C)=CC(=O)N([C@H](C(=O)NC[S](O)(=O)c1ccc(C)cc1)c2ccccc2O)c3ccccc3Cl |
| SMILES | CC(=CC(=O)N(c1ccccc1Cl)[C@@H](c1ccccc1O)C(=O)NC[S@@](=O)(c1ccc(cc1)C)O)C |
| Gibbs energy | -2377.845457 |
| Thermal correction to Energy | 0.566169 |
| Thermal correction to Enthalpy | 0.567113 |
| Thermal correction to Gibbs energy | 0.463024 |
