| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)N(CC(=O)N1CCc2c(ccs2)[C@H]1c3ccc(cc3)C(C)(C)C)S(=O)(=O)c4ccc(cc4)F |
| Molar mass | 528.19167 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.2227 |
| Number of basis functions | 614 |
| Zero Point Vibrational Energy | 0.608801 |
| InChI | InChI=1/C28H34FN2O3S2/c1-19(2)31(36(33,34)23-12-10-22(29)11-13-23)18-26(32)30-16-14-25-24(15-17-35-25)27(30)20-6-8-21(9-7-20)28(3,4)5/h6-13,15,17,19,27H,14,16,18H2,1-5H3,(H,33,34)/t27-/m1/s1/f/h33H |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2306.782764 |
| Input SMILES | Fc1ccc(cc1)S(=O)(=O)N(C(C)C)CC(=O)N1CCc2c([C@H]1c1ccc(cc1)C(C)(C)C)ccs2 |
| Number of orbitals | 614 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C28H34FN2O3S2/c1-19(2)31(36(33,34)23-12-10-22(29)11-13-23)18-26(32)30-16-14-25-24(15-17-35-25)27(30)20-6-8-21(9-7-20)28(3,4)5/h6-13,15,17,19,27H,14,16,18H2,1-5H3,(H,33,34)/t27-/m1/s1 |
| Total Energy | -2306.750102 |
| Entropy | 3.437196D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2306.749158 |
| Standard InChI Key | InChIKey=WAAICRADCCTUNK-HHHXNRCGSA-N |
| Final Isomeric SMILES | CC(C)N(CC(=O)N1CCc2sccc2[C@H]1c3ccc(cc3)C(C)(C)C)[S](O)(=O)c4ccc(F)cc4 |
| SMILES | Fc1ccc(cc1)[S@](=O)(N(C(C)C)CC(=O)N1CCc2c([C@H]1c1ccc(cc1)C(C)(C)C)ccs2)O |
| Gibbs energy | -2306.851638 |
| Thermal correction to Energy | 0.641464 |
| Thermal correction to Enthalpy | 0.642408 |
| Thermal correction to Gibbs energy | 0.539928 |
