| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)[C@@]3([C@@H]([C@@H]4CCC[NH+]4[C@@]35c6cc(ccc6NC5=O)F)C(=O)c7ccc(cc7)F)C(=O)N2 |
| Molar mass | 486.16292 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.72936 |
| Number of basis functions | 584 |
| Zero Point Vibrational Energy | 0.491307 |
| InChI | InChI=1/C28H22F2N3O3/c29-16-9-7-15(8-10-16)24(34)23-22-6-3-13-33(22)28(19-14-17(30)11-12-21(19)32-26(28)36)27(23)18-4-1-2-5-20(18)31-25(27)35/h1-2,4-5,7-12,14,22-23,33H,3,6,13H2,(H,31,35)(H,32,36)/t22-,23-,27+,28+/m0/s1/f/h31-32H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1659.27719 |
| Input SMILES | Fc1ccc(cc1)C(=O)[C@@H]1[C@@H]2CCC[NH+]2[C@@]2([C@]31C(=O)Nc1c3cccc1)C(=O)Nc1c2cc(F)cc1 |
| Number of orbitals | 584 |
| Number of virtual orbitals | 458 |
| Standard InChI | InChI=1S/C28H22F2N3O3/c29-16-9-7-15(8-10-16)24(34)23-22-6-3-13-33(22)28(19-14-17(30)11-12-21(19)32-26(28)36)27(23)18-4-1-2-5-20(18)31-25(27)35/h1-2,4-5,7-12,14,22-23,33H,3,6,13H2,(H,31,35)(H,32,36)/t22-,23-,27+,28+/m0/s1 |
| Total Energy | -1659.251376 |
| Entropy | 2.793393D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1659.250432 |
| Standard InChI Key | InChIKey=XMHIUDKILJESKX-WLGONLEPSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][CH]1)C(=O)[C@@H]2[C@@H]3CCC[NH]3[C@@]4([C]5[CH][C](F)[CH][CH][C]5NC4=O)[C@]26[C]7[CH][CH][CH][CH][C]7NC6=O |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)C(=O)[C@@H]1[C@@H]2CCC[N@@H]2[C@@]2([C@]31C(=O)N[C]1[C]3[CH][CH][CH][CH]1)C(=O)N[C]1[C]2[CH][C]([CH][CH]1)F |
| Gibbs energy | -1659.333717 |
| Thermal correction to Energy | 0.517121 |
| Thermal correction to Enthalpy | 0.518065 |
| Thermal correction to Gibbs energy | 0.43478 |
