| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(cc(c1OC(F)F)C)[C@@H]2C(=C(C(=O)N2c3ccc(cc3)CC(=O)[O-])[O-])C(=O)c4ccco4 |
| Molar mass | 495.11296 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.0597 |
| Number of basis functions | 578 |
| Zero Point Vibrational Energy | 0.435608 |
| InChI | InChI=1/C26H19F2NO7/c1-13-10-16(11-14(2)24(13)36-26(27)28)21-20(22(32)18-4-3-9-35-18)23(33)25(34)29(21)17-7-5-15(6-8-17)12-19(30)31/h3-11,21,26H,12H2,1-2H3/t21-/m1/s1 |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1772.567787 |
| Input SMILES | [O-]C(=O)Cc1ccc(cc1)N1[C@H](c2cc(C)c(c(c2)C)OC(F)F)C(=C(C1=O)[O-])C(=O)c1ccco1 |
| Number of orbitals | 578 |
| Number of virtual orbitals | 449 |
| Standard InChI | InChI=1S/C26H19F2NO7/c1-13-10-16(11-14(2)24(13)36-26(27)28)21-20(22(32)18-4-3-9-35-18)23(33)25(34)29(21)17-7-5-15(6-8-17)12-19(30)31/h3-11,21,26H,12H2,1-2H3/t21-/m1/s1 |
| Total Energy | -1772.537436 |
| Entropy | 3.344323D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1772.536492 |
| Standard InChI Key | InChIKey=BHZJXCVRULPCPZ-OAQYLSRUSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([CH][C](C)[C]1OC(F)F)[C@@H]2[C](C(=O)C(=O)N2[C]3[CH][CH][C]([CH][CH]3)CC([O])=O)C(=O)c4occc4 |
| SMILES | FC(O[C]1[C]([CH][C]([CH][C]1C)[C@H]1N([C]2[CH][CH][C]([CH][CH]2)C[C]([O])=O)C(=O)[C]([C]1[C](=O)C1=[CH][CH]=CO1)=O)C)F |
| Gibbs energy | -1772.636203 |
| Thermal correction to Energy | 0.465959 |
| Thermal correction to Enthalpy | 0.466903 |
| Thermal correction to Gibbs energy | 0.367192 |
