| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(c1)OCC(=O)N2Cc3ccc(o3)C(=O)N4CCN(CC4)c5cccc(c5)C(F)(F)F |
| Molar mass | 499.17189 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.46161 |
| Number of basis functions | 588 |
| Zero Point Vibrational Energy | 0.507161 |
| InChI | InChI=1/C26H24F3N3O4/c1-17-5-7-21-23(13-17)35-16-24(33)32(21)15-20-6-8-22(36-20)25(34)31-11-9-30(10-12-31)19-4-2-3-18(14-19)26(27,28)29/h2-8,13-14H,9-12,15-16H2,1H3 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -1759.174442 |
| Input SMILES | Cc1ccc2c(c1)OCC(=O)N2Cc1ccc(o1)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F |
| Number of orbitals | 588 |
| Number of virtual orbitals | 458 |
| Standard InChI | InChI=1S/C26H24F3N3O4/c1-17-5-7-21-23(13-17)35-16-24(33)32(21)15-20-6-8-22(36-20)25(34)31-11-9-30(10-12-31)19-4-2-3-18(14-19)26(27,28)29/h2-8,13-14H,9-12,15-16H2,1H3 |
| Total Energy | -1759.14549 |
| Entropy | 3.287003D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1759.144546 |
| Standard InChI Key | InChIKey=OZALNVBZJTZMJV-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]2[C]([CH]1)OCC(=O)N2Cc3oc(cc3)C(=O)N4CCN(CC4)[C]5[CH][CH][CH][C]([CH]5)C(F)(F)F |
| SMILES | C[C]1[CH][CH][C]2[C]([CH]1)OCC(=O)N2CC1=[CH][CH]=C(O1)C(=O)N1CC[N@](CC1)[C]1[CH][CH][CH][C]([CH]1)C(F)(F)F |
| Gibbs energy | -1759.242548 |
| Thermal correction to Energy | 0.536112 |
| Thermal correction to Enthalpy | 0.537057 |
| Thermal correction to Gibbs energy | 0.439055 |
