| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(n1c2ccccc2C(=O)OC)C)/C=C/3\C(=O)N(C(=O)N3)Cc4ccccc4F |
| Molar mass | 447.15943 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.66677 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.462543 |
| InChI | InChI=1/C25H22FN3O4/c1-15-12-18(16(2)29(15)22-11-7-5-9-19(22)24(31)33-3)13-21-23(30)28(25(32)27-21)14-17-8-4-6-10-20(17)26/h4-13H,14H2,1-3H3,(H,27,32)/f/h27H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1521.344336 |
| Input SMILES | COC(=O)c1ccccc1n1c(C)cc(c1C)/C=C\1/NC(=O)N(C1=O)Cc1ccccc1F |
| Number of orbitals | 539 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C25H22FN3O4/c1-15-12-18(16(2)29(15)22-11-7-5-9-19(22)24(31)33-3)13-21-23(30)28(25(32)27-21)14-17-8-4-6-10-20(17)26/h4-13H,14H2,1-3H3,(H,27,32) |
| Total Energy | -1521.31583 |
| Entropy | 3.151903D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1521.314885 |
| Standard InChI Key | InChIKey=LADTYJOQWHQUMI-UHFFFAOYSA-N |
| Final Isomeric SMILES | COC(=O)[C]1[CH][CH][CH][CH][C]1N2[C](C)[C](C=C2C)C=C3NC(=O)N(C[C]4[CH][CH][CH][CH][C]4F)C3=O |
| SMILES | COC(=O)[C]1[CH][CH][CH][CH][C]1N1C(=[CH][C]([C]1C)[CH]=C\1/NC(=O)N(C1=O)C[C]1[CH][CH][CH][CH][C]1F)C |
| Gibbs energy | -1521.408859 |
| Thermal correction to Energy | 0.491049 |
| Thermal correction to Enthalpy | 0.491994 |
| Thermal correction to Gibbs energy | 0.39802 |
