| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C2=C([C@@H](NC(=O)N2)c3ccc(cc3)OC(F)F)c4[nH]c5ccccc5n4 |
| Molar mass | 432.13978 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.67004 |
| Number of basis functions | 516 |
| Zero Point Vibrational Energy | 0.412914 |
| InChI | InChI=1/C24H18F2N4O2/c25-23(26)32-16-12-10-15(11-13-16)21-19(22-27-17-8-4-5-9-18(17)28-22)20(29-24(31)30-21)14-6-2-1-3-7-14/h1-13,21,23H,(H,27,28)(H2,29,30,31)/t21-/m0/s1/f/h27,29-30H |
| Number of occupied orbitals | 112 |
| Energy at 0K | -1485.353638 |
| Input SMILES | FC(Oc1ccc(cc1)[C@@H]1NC(=O)NC(=C1c1nc2c([nH]1)cccc2)c1ccccc1)F |
| Number of orbitals | 516 |
| Number of virtual orbitals | 404 |
| Standard InChI | InChI=1S/C24H18F2N4O2/c25-23(26)32-16-12-10-15(11-13-16)21-19(22-27-17-8-4-5-9-18(17)28-22)20(29-24(31)30-21)14-6-2-1-3-7-14/h1-13,21,23H,(H,27,28)(H2,29,30,31)/t21-/m0/s1 |
| Total Energy | -1485.32944 |
| Entropy | 2.885829D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1485.328496 |
| Standard InChI Key | InChIKey=CZHNDEWIBYVIKE-NRFANRHFSA-N |
| Final Isomeric SMILES | FC(F)O[C]1[CH][CH][C]([CH][CH]1)[C@@H]2NC(=O)NC(=C2C3=N[C]4[CH][CH][CH][CH][C]4N3)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O=C1N[C@@H]([C]2[CH][CH][C]([CH][CH]2)OC(F)F)C(=C(N1)[C]1[CH][CH][CH][CH][CH]1)C1=[N][C]2[C]([CH][CH][CH][CH]2)N1 |
| Gibbs energy | -1485.414537 |
| Thermal correction to Energy | 0.437111 |
| Thermal correction to Enthalpy | 0.438056 |
| Thermal correction to Gibbs energy | 0.352015 |
