| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)c1ccc(cc1)[C@@H]2[C@H]([C@@](NC(=O)N2)(C(F)(F)F)O)C(=O)c3ccc(cc3)OC |
| Molar mass | 450.17664 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.27086 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.490281 |
| InChI | InChI=1/C23H25F3N2O4/c1-21(2,3)15-9-5-13(6-10-15)18-17(19(29)14-7-11-16(32-4)12-8-14)22(31,23(24,25)26)28-20(30)27-18/h5-12,17-18,31H,1-4H3,(H2,27,28,30)/t17-,18+,22-/m0/s1/f/h27-28H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1591.747472 |
| Input SMILES | COc1ccc(cc1)C(=O)[C@@H]1[C@H](NC(=O)N[C@@]1(O)C(F)(F)F)c1ccc(cc1)C(C)(C)C |
| Number of orbitals | 530 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C23H25F3N2O4/c1-21(2,3)15-9-5-13(6-10-15)18-17(19(29)14-7-11-16(32-4)12-8-14)22(31,23(24,25)26)28-20(30)27-18/h5-12,17-18,31H,1-4H3,(H2,27,28,30)/t17-,18+,22-/m0/s1 |
| Total Energy | -1591.719253 |
| Entropy | 3.023814D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1591.718308 |
| Standard InChI Key | InChIKey=GEIKDPATVKEHLU-SVMVAKDDSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)C(=O)[C@@H]2[C@H](NC(=O)N[C@@]2(O)C(F)(F)F)[C]3[CH][CH][C]([CH][CH]3)C(C)(C)C |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)C(=O)[C@@H]1[C@H](NC(=O)N[C@@]1(O)C(F)(F)F)[C]1[CH][CH][C]([CH][CH]1)C(C)(C)C |
| Gibbs energy | -1591.808463 |
| Thermal correction to Energy | 0.5185 |
| Thermal correction to Enthalpy | 0.519444 |
| Thermal correction to Gibbs energy | 0.42929 |
