| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1OC)C(=O)C2=C(C(=O)N([C@H]2c3cccc(c3)F)c4ccc(cc4)CC(=O)[O-])[O-] |
| Molar mass | 489.12238 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.1933 |
| Number of basis functions | 580 |
| Zero Point Vibrational Energy | 0.450146 |
| InChI | InChI=1/C27H20FNO7/c1-35-20-11-8-17(14-21(20)36-2)25(32)23-24(16-4-3-5-18(28)13-16)29(27(34)26(23)33)19-9-6-15(7-10-19)12-22(30)31/h3-11,13-14,24H,12H2,1-2H3/t24-/m0/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1711.549829 |
| Input SMILES | COc1cc(ccc1OC)C(=O)C1=C([O-])C(=O)N([C@H]1c1cccc(c1)F)c1ccc(cc1)CC(=O)[O-] |
| Number of orbitals | 580 |
| Number of virtual orbitals | 452 |
| Standard InChI | InChI=1S/C27H20FNO7/c1-35-20-11-8-17(14-21(20)36-2)25(32)23-24(16-4-3-5-18(28)13-16)29(27(34)26(23)33)19-9-6-15(7-10-19)12-22(30)31/h3-11,13-14,24H,12H2,1-2H3/t24-/m0/s1 |
| Total Energy | -1711.519757 |
| Entropy | 3.327788D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1711.518813 |
| Standard InChI Key | InChIKey=BIOFUKKUTSMKIT-DEOSSOPVSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1OC)C(=O)[C]2[C@H]([C]3[CH][CH][CH][C](F)[CH]3)N([C]4[CH][CH][C]([CH][CH]4)CC([O])=O)C(=O)C2=O |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC)[C]([C]1[C](=O)C(=O)N([C@H]1[C]1[CH][CH][CH][C]([CH]1)F)[C]1[CH][CH][C]([CH][CH]1)C[C]([O])=O)=O |
| Gibbs energy | -1711.618031 |
| Thermal correction to Energy | 0.480218 |
| Thermal correction to Enthalpy | 0.481162 |
| Thermal correction to Gibbs energy | 0.381944 |
