| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)NS(=O)(=O)c2ccc(cc2)NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)[O-])C(F)(F)F |
| Molar mass | 467.08885 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.65535 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.399811 |
| InChI | InChI=1/C21H18F3N2O5S/c22-21(23,24)13-4-3-5-15(12-13)26-32(30,31)16-10-8-14(9-11-16)25-19(27)17-6-1-2-7-18(17)20(28)29/h1-5,8-12,17-18,26H,6-7H2,(H,25,27)/t17-,18+/m1/s1/f/h25H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1984.381221 |
| Input SMILES | O=C([C@@H]1CC=CC[C@@H]1C(=O)[O-])Nc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(F)(F)F |
| Number of orbitals | 520 |
| Number of virtual orbitals | 399 |
| Standard InChI | InChI=1S/C21H18F3N2O5S/c22-21(23,24)13-4-3-5-15(12-13)26-32(30,31)16-10-8-14(9-11-16)25-19(27)17-6-1-2-7-18(17)20(28)29/h1-5,8-12,17-18,26H,6-7H2,(H,25,27)/t17-,18+/m1/s1 |
| Total Energy | -1984.355208 |
| Entropy | 3.006607D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1984.354264 |
| Standard InChI Key | InChIKey=JOKHCYXWQUHBSL-MSOLQXFVSA-N |
| Final Isomeric SMILES | [O]C(=O)[C@H]1CC=CC[C@H]1C(=O)N[C]2[CH][CH][C]([CH][CH]2)[S](=O)(=O)N[C]3[CH][CH][CH][C]([CH]3)C(F)(F)F |
| SMILES | O=C([C@@H]1CC=CC[C@@H]1[C]([O])=O)N[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N[C]1[CH][CH][CH][C]([CH]1)C(F)(F)F |
| Gibbs energy | -1984.443906 |
| Thermal correction to Energy | 0.425824 |
| Thermal correction to Enthalpy | 0.426768 |
| Thermal correction to Gibbs energy | 0.337126 |
