| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1[C@H]2[C@H]3CC=C[C@H]3c4cc(cc5c4N2C[C@H]6[C@@H]5C=CC6)C(=O)NCC(=O)[O-])F |
| Molar mass | 443.1771 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.61426 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.494354 |
| InChI | InChI=1/C27H24FN2O3/c28-18-9-7-15(8-10-18)25-21-6-2-5-20(21)23-12-17(27(33)29-13-24(31)32)11-22-19-4-1-3-16(19)14-30(25)26(22)23/h1-2,4-5,7-12,16,19-21,25H,3,6,13-14H2,(H,29,33)/t16-,19-,20+,21-,25-/m0/s1/f/h29H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1468.887 |
| Input SMILES | [O-]C(=O)CNC(=O)c1cc2[C@@H]3C=CC[C@@H]3[C@@H](N3c2c(c1)[C@H]1C=CC[C@H]1C3)c1ccc(cc1)F |
| Number of orbitals | 543 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C27H24FN2O3/c28-18-9-7-15(8-10-18)25-21-6-2-5-20(21)23-12-17(27(33)29-13-24(31)32)11-22-19-4-1-3-16(19)14-30(25)26(22)23/h1-2,4-5,7-12,16,19-21,25H,3,6,13-14H2,(H,29,33)/t16-,19-,20+,21-,25-/m0/s1 |
| Total Energy | -1468.86218 |
| Entropy | 2.793292D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1468.861235 |
| Standard InChI Key | InChIKey=HKHYWCYJLADEOV-DVNZQXEZSA-N |
| Final Isomeric SMILES | [O]C(=O)CNC(=O)[C]1[CH][C]2[C]3[C]([CH]1)[C@@H]4C=CC[C@@H]4[C@H]([C]5[CH][CH][C](F)[CH][CH]5)N3C[C@@H]6CC=C[C@H]26 |
| SMILES | O=[C]([O])C[NH][C](=O)[C]1[CH][C]2[C]3[C]([CH]1)[C@H]1C=CC[C@H]1C[N@]3[C@H]([C@@H]1[C@H]2C=CC1)[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -1468.944517 |
| Thermal correction to Energy | 0.519174 |
| Thermal correction to Enthalpy | 0.520118 |
| Thermal correction to Gibbs energy | 0.436837 |
