| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1[C@H](CC(=O)[O-])NC(=O)[C@@H]2CC(=O)N(C2)c3ccc4c(c3)OCCO4)F |
| Molar mass | 427.13054 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.10243 |
| Number of basis functions | 505 |
| Zero Point Vibrational Energy | 0.427061 |
| InChI | InChI=1/C22H20FN2O6/c23-15-3-1-13(2-4-15)17(11-21(27)28)24-22(29)14-9-20(26)25(12-14)16-5-6-18-19(10-16)31-8-7-30-18/h1-6,10,14,17H,7-9,11-12H2,(H,24,29)/t14-,17+/m1/s1/f/h24H |
| Number of occupied orbitals | 112 |
| Energy at 0K | -1501.9009 |
| Input SMILES | [O-]C(=O)C[C@@H](c1ccc(cc1)F)NC(=O)[C@@H]1CC(=O)N(C1)c1ccc2c(c1)OCCO2 |
| Number of orbitals | 505 |
| Number of virtual orbitals | 393 |
| Standard InChI | InChI=1S/C22H20FN2O6/c23-15-3-1-13(2-4-15)17(11-21(27)28)24-22(29)14-9-20(26)25(12-14)16-5-6-18-19(10-16)31-8-7-30-18/h1-6,10,14,17H,7-9,11-12H2,(H,24,29)/t14-,17+/m1/s1 |
| Total Energy | -1501.875841 |
| Entropy | 2.935167D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1501.874897 |
| Standard InChI Key | InChIKey=JYTOSLDAFNHHFV-PBHICJAKSA-N |
| Final Isomeric SMILES | [O]C(=O)C[C@H](NC(=O)[C@H]1CN([C]2[CH][CH][C]3OCCO[C]3[CH]2)C(=O)C1)[C]4[CH][CH][C](F)[CH][CH]4 |
| SMILES | O=C([C@@H]1CC(=O)N(C1)[C]1[CH][CH][C]2[C]([CH]1)OCCO2)N[C@H]([C]1[CH][CH][C]([CH][CH]1)F)C[C]([O])=O |
| Gibbs energy | -1501.962409 |
| Thermal correction to Energy | 0.45212 |
| Thermal correction to Enthalpy | 0.453064 |
| Thermal correction to Gibbs energy | 0.365552 |
