| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)ccc(c2CNc3ccc(c(c3)C(=O)[O-])N4CCOCC4)OCc5ccccc5F |
| Molar mass | 485.18766 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.11982 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.535252 |
| InChI | InChI=1/C29H26FN2O4/c30-26-8-4-2-6-21(26)19-36-28-12-9-20-5-1-3-7-23(20)25(28)18-31-22-10-11-27(24(17-22)29(33)34)32-13-15-35-16-14-32/h1-12,17,31H,13-16,18-19H2 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1620.586347 |
| Input SMILES | [O-]C(=O)c1cc(NCc2c(OCc3ccccc3F)ccc3c2cccc3)ccc1N1CCOCC1 |
| Number of orbitals | 592 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C29H26FN2O4/c30-26-8-4-2-6-21(26)19-36-28-12-9-20-5-1-3-7-23(20)25(28)18-31-22-10-11-27(24(17-22)29(33)34)32-13-15-35-16-14-32/h1-12,17,31H,13-16,18-19H2 |
| Total Energy | -1620.558052 |
| Entropy | 3.137313D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1620.557107 |
| Standard InChI Key | InChIKey=BVBWEQDLGBOJDA-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O][C]([O])[C]1[CH][C]([CH][CH][C]1N2CCOCC2)NC[C]3[C](OC[C]4[CH][CH][CH][CH][C]4F)C=C[C]5C=CC=C[C]35 |
| SMILES | [O][C]([O])[C]1[CH][C]([CH][CH][C]1N1CCOCC1)NC[C]1[C]([CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2)OC[C]1[CH][CH][CH][CH][C]1F |
| Gibbs energy | -1620.650646 |
| Thermal correction to Energy | 0.563548 |
| Thermal correction to Enthalpy | 0.564492 |
| Thermal correction to Gibbs energy | 0.470954 |
