| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](C)N([C@@H]1CCS(=O)(=O)C1)C(=O)COC(=O)c2ccc(o2)c3cccc(c3)C(F)(F)F |
| Molar mass | 487.12764 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.25262 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.47888 |
| InChI | InChI=1/C22H24F3NO6S/c1-3-14(2)26(17-9-10-33(29,30)13-17)20(27)12-31-21(28)19-8-7-18(32-19)15-5-4-6-16(11-15)22(23,24)25/h4-8,11,14,17H,3,9-10,12-13H2,1-2H3/t14-,17-/m1/s1 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2046.008379 |
| Input SMILES | CC[C@H](N([C@@H]1CCS(=O)(=O)C1)C(=O)COC(=O)c1ccc(o1)c1cccc(c1)C(F)(F)F)C |
| Number of orbitals | 547 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C22H24F3NO6S/c1-3-14(2)26(17-9-10-33(29,30)13-17)20(27)12-31-21(28)19-8-7-18(32-19)15-5-4-6-16(11-15)22(23,24)25/h4-8,11,14,17H,3,9-10,12-13H2,1-2H3/t14-,17-/m1/s1 |
| Total Energy | -2045.978895 |
| Entropy | 3.305417D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2045.97795 |
| Standard InChI Key | InChIKey=WKDGZXWIVBYYRM-RHSMWYFYSA-N |
| Final Isomeric SMILES | CC[C@@H](C)N([C@@H]1CC[S]([O])(=O)C1)C(=O)COC(=O)c2oc(cc2)[C]3[CH][CH][CH][C]([CH]3)C(F)(F)F |
| SMILES | CC[C@H](N([C@@H]1CC[S@@](=O)([O])C1)C(=O)COC(=O)C1=[CH][CH]=C(O1)[C]1[CH][CH][CH][C]([CH]1)C(F)(F)F)C |
| Gibbs energy | -2046.076501 |
| Thermal correction to Energy | 0.508364 |
| Thermal correction to Enthalpy | 0.509308 |
| Thermal correction to Gibbs energy | 0.410758 |
