| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1cc(c(cc1OC)OC)[C@@H]2CC(=O)Nc3c2n(cc3C(=O)[O-])c4cccc(c4)F |
| Molar mass | 439.13054 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.19766 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.430544 |
| InChI | InChI=1/C23H20FN2O6/c1-30-17-10-19(32-3)18(31-2)8-14(17)15-9-20(27)25-21-16(23(28)29)11-26(22(15)21)13-6-4-5-12(24)7-13/h4-8,10-11,15H,9H2,1-3H3,(H,25,27)/t15-/m0/s1/f/h25H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1539.706726 |
| Input SMILES | COc1cc(OC)c(cc1[C@@H]1CC(=O)Nc2c1n(cc2C(=O)[O-])c1cccc(c1)F)OC |
| Number of orbitals | 520 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C23H20FN2O6/c1-30-17-10-19(32-3)18(31-2)8-14(17)15-9-20(27)25-21-16(23(28)29)11-26(22(15)21)13-6-4-5-12(24)7-13/h4-8,10-11,15H,9H2,1-3H3,(H,25,27)/t15-/m0/s1 |
| Total Energy | -1539.679783 |
| Entropy | 2.974945D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1539.678839 |
| Standard InChI Key | InChIKey=KVYCYIAFCMTINF-HNNXBMFYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C](OC)[C]([CH][C]1OC)[C@@H]2CC(=O)Nc3c(cn([C]4[CH][CH][CH][C](F)[CH]4)c23)C([O])=O |
| SMILES | CO[C]1[CH][C]([C]([CH][C]1[C@@H]1CC(=O)N[C]2=C1N(C=[C]2[C]([O])=O)[C]1[CH][CH][CH][C]([CH]1)F)OC)OC |
| Gibbs energy | -1539.767537 |
| Thermal correction to Energy | 0.457487 |
| Thermal correction to Enthalpy | 0.458431 |
| Thermal correction to Gibbs energy | 0.369734 |
