| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1[C@@H]2[C@H]([C@@](NC(=O)N2)(C(F)(F)F)O)C(=O)c3ccc(cc3)Cl)F |
| Molar mass | 416.05508 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.17535 |
| Number of basis functions | 450 |
| Zero Point Vibrational Energy | 0.315649 |
| InChI | InChI=1/C18H13ClF4N2O3/c19-11-5-1-10(2-6-11)15(26)13-14(9-3-7-12(20)8-4-9)24-16(27)25-17(13,28)18(21,22)23/h1-8,13-14,28H,(H2,24,25,27)/t13-,14+,17-/m0/s1/f/h24-25H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1879.654074 |
| Input SMILES | O=C1N[C@H](c2ccc(cc2)F)[C@H]([C@](N1)(O)C(F)(F)F)C(=O)c1ccc(cc1)Cl |
| Number of orbitals | 450 |
| Number of virtual orbitals | 344 |
| Standard InChI | InChI=1S/C18H13ClF4N2O3/c19-11-5-1-10(2-6-11)15(26)13-14(9-3-7-12(20)8-4-9)24-16(27)25-17(13,28)18(21,22)23/h1-8,13-14,28H,(H2,24,25,27)/t13-,14+,17-/m0/s1 |
| Total Energy | -1879.631627 |
| Entropy | 2.617038D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1879.630682 |
| Standard InChI Key | InChIKey=DJBWFJHVCRDNDT-VBQJREDUSA-N |
| Final Isomeric SMILES | O[C@]1(NC(=O)N[C@H]([C]2[CH][CH][C](F)[CH][CH]2)[C@H]1C(=O)[C]3[CH][CH][C](Cl)[CH][CH]3)C(F)(F)F |
| SMILES | O=C1N[C@H]([C]2[CH][CH][C]([CH][CH]2)F)[C@H]([C@](N1)(O)C(F)(F)F)C(=O)[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -1879.708709 |
| Thermal correction to Energy | 0.338096 |
| Thermal correction to Enthalpy | 0.339041 |
| Thermal correction to Gibbs energy | 0.261014 |
