| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)Oc1ccc(cc1)S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N3CCN(CC3)c4ccc(cc4)F |
| Molar mass | 496.15019 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.08746 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.542889 |
| InChI | InChI=1/C23H29FN2O5S2/c1-17(2)31-20-7-9-21(10-8-20)33(29,30)23-16-32(27,28)15-22(23)26-13-11-25(12-14-26)19-5-3-18(24)4-6-19/h3-10,17,22-23H,11-16H2,1-2H3/t22-,23-/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -2264.810074 |
| Input SMILES | CC(Oc1ccc(cc1)S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1N1CCN(CC1)c1ccc(cc1)F)C |
| Number of orbitals | 561 |
| Number of virtual orbitals | 430 |
| Standard InChI | InChI=1S/C23H29FN2O5S2/c1-17(2)31-20-7-9-21(10-8-20)33(29,30)23-16-32(27,28)15-22(23)26-13-11-25(12-14-26)19-5-3-18(24)4-6-19/h3-10,17,22-23H,11-16H2,1-2H3/t22-,23-/m0/s1 |
| Total Energy | -2264.781158 |
| Entropy | 3.162972D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2264.780214 |
| Standard InChI Key | InChIKey=LAIYGCLHTJBRJU-GOTSBHOMSA-N |
| Final Isomeric SMILES | CC(C)O[C]1[CH][CH][C]([CH][CH]1)[S]([O])(=O)[C@H]2C[S]([O])(=O)C[C@@H]2N3CCN(CC3)[C]4[CH][CH][C](F)[CH][CH]4 |
| SMILES | CC(O[C]1[CH][CH][C]([CH][CH]1)[S@@]([O])(=O)[C@H]1C[S@](=O)([O])C[C@@H]1[N@@]1CC[N@](CC1)[C]1[CH][CH][C]([CH][CH]1)F)C |
| Gibbs energy | -2264.874518 |
| Thermal correction to Energy | 0.571805 |
| Thermal correction to Enthalpy | 0.57275 |
| Thermal correction to Gibbs energy | 0.478445 |
