| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CCOc1cccc(c1)[C@H]2c3c(=O)c4cc(ccc4oc3C(=O)N2c5ccc(cn5)Cl)F |
| Molar mass | 462.07826 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.8099 |
| Number of basis functions | 531 |
| Zero Point Vibrational Energy | 0.387575 |
| InChI | InChI=1/C25H16ClFN2O4/c1-2-10-32-17-5-3-4-14(11-17)22-21-23(30)18-12-16(27)7-8-19(18)33-24(21)25(31)29(22)20-9-6-15(26)13-28-20/h2-9,11-13,22H,1,10H2/t22-/m0/s1 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1922.893465 |
| Input SMILES | C=CCOc1cccc(c1)[C@@H]1N(c2ccc(cn2)Cl)C(=O)c2c1c(=O)c1c(o2)ccc(c1)F |
| Number of orbitals | 531 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C25H16ClFN2O4/c1-2-10-32-17-5-3-4-14(11-17)22-21-23(30)18-12-16(27)7-8-19(18)33-24(21)25(31)29(22)20-9-6-15(26)13-28-20/h2-9,11-13,22H,1,10H2/t22-/m0/s1 |
| Total Energy | -1922.868119 |
| Entropy | 2.880530D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1922.867175 |
| Standard InChI Key | InChIKey=GDPXXGQRDUFBIC-QFIPXVFZSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]2OC3=C([C@H]([C]4[CH][CH][CH][C]([CH]4)OCC=C)N([C]5[CH][CH][C](Cl)[CH][N]5)C3=O)C(=O)[C]2[CH]1 |
| SMILES | C=CCO[C]1[CH][CH][CH][C]([CH]1)[C@@H]1N([C]2[CH][CH][C]([CH][N]2)Cl)C(=O)C2=C1C(=O)[C]1[C]([CH][CH][C]([CH]1)F)O2 |
| Gibbs energy | -1922.953058 |
| Thermal correction to Energy | 0.412922 |
| Thermal correction to Enthalpy | 0.413866 |
| Thermal correction to Gibbs energy | 0.327983 |
