| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)C2(CCCC2)C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCC[C@@H](C4)C(=O)[O-])F |
| Molar mass | 473.15465 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.09208 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.510835 |
| InChI | InChI=1/C24H26FN2O5S/c25-21-8-2-1-7-20(21)24(13-3-4-14-24)23(30)26-18-9-11-19(12-10-18)33(31,32)27-15-5-6-17(16-27)22(28)29/h1-2,7-12,17H,3-6,13-16H2,(H,26,30)/t17-/m0/s1/f/h26H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1903.619458 |
| Input SMILES | [O-]C(=O)[C@H]1CCCN(C1)S(=O)(=O)c1ccc(cc1)NC(=O)C1(CCCC1)c1ccccc1F |
| Number of orbitals | 551 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C24H26FN2O5S/c25-21-8-2-1-7-20(21)24(13-3-4-14-24)23(30)26-18-9-11-19(12-10-18)33(31,32)27-15-5-6-17(16-27)22(28)29/h1-2,7-12,17H,3-6,13-16H2,(H,26,30)/t17-/m0/s1 |
| Total Energy | -1903.591919 |
| Entropy | 3.065269D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1903.590975 |
| Standard InChI Key | InChIKey=DRWRSTQNNVDBAP-KRWDZBQOSA-N |
| Final Isomeric SMILES | [O][C]([O])[C@H]1CCCN(C1)[S]([O])(=O)[C]2[CH][CH][C]([CH][CH]2)NC(=O)C3(CCCC3)[C]4[CH][CH][CH][CH][C]4F |
| SMILES | O=C(C1(CCCC1)[C]1[CH][CH][CH][CH][C]1F)N[C]1[CH][CH][C]([CH][CH]1)[S@@]([O])(=O)N1CCC[C@@H](C1)[C]([O])[O] |
| Gibbs energy | -1903.682366 |
| Thermal correction to Energy | 0.538374 |
| Thermal correction to Enthalpy | 0.539319 |
| Thermal correction to Gibbs energy | 0.447928 |
