| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)c1ccc(cc1)c2ccc(o2)[C@@H]3[C@@H]([C@@](NC(=O)N3)(C(F)(F)F)O)C(=O)c4cccs4 |
| Molar mass | 478.08103 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.94024 |
| Number of basis functions | 533 |
| Zero Point Vibrational Energy | 0.393137 |
| InChI | InChI=1/C22H17F3N2O5S/c1-11(28)12-4-6-13(7-5-12)14-8-9-15(32-14)18-17(19(29)16-3-2-10-33-16)21(31,22(23,24)25)27-20(30)26-18/h2-10,17-18,31H,1H3,(H2,26,27,30)/t17-,18-,21+/m1/s1/f/h26-27H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2021.666837 |
| Input SMILES | O=C1N[C@H](c2ccc(o2)c2ccc(cc2)C(=O)C)[C@@H]([C@](N1)(O)C(F)(F)F)C(=O)c1cccs1 |
| Number of orbitals | 533 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C22H17F3N2O5S/c1-11(28)12-4-6-13(7-5-12)14-8-9-15(32-14)18-17(19(29)16-3-2-10-33-16)21(31,22(23,24)25)27-20(30)26-18/h2-10,17-18,31H,1H3,(H2,26,27,30)/t17-,18-,21+/m1/s1 |
| Total Energy | -2021.639212 |
| Entropy | 3.054872D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2021.638267 |
| Standard InChI Key | InChIKey=KZLUMMBAIZJELT-OPYAIIAOSA-N |
| Final Isomeric SMILES | CC(=O)[C]1[CH][CH][C]([CH][CH]1)c2oc(cc2)[C@H]3NC(=O)N[C@](O)([C@H]3C(=O)c4sccc4)C(F)(F)F |
| SMILES | O=C1N[C@H](C2=[CH][CH]=C(O2)[C]2[CH][CH][C]([CH][CH]2)C(=O)C)[C@@H]([C@](N1)(O)C(F)(F)F)C(=O)C1=[CH][CH]=[CH]S1 |
| Gibbs energy | -2021.729348 |
| Thermal correction to Energy | 0.420762 |
| Thermal correction to Enthalpy | 0.421706 |
| Thermal correction to Gibbs energy | 0.330626 |
