| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCn1c2ccc(cc2oc1=O)S(=O)(=O)N3CCC(CC3)CC(=O)Nc4ccc(c(c4)Cl)F |
| Molar mass | 495.1031 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.31549 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.470008 |
| InChI | InChI=1/C22H23ClFN3O5S/c1-2-27-19-6-4-16(13-20(19)32-22(27)29)33(30,31)26-9-7-14(8-10-26)11-21(28)25-15-3-5-18(24)17(23)12-15/h3-6,12-14H,2,7-11H2,1H3,(H,25,28)/f/h25H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2340.095634 |
| Input SMILES | CCn1c(=O)oc2c1ccc(c2)S(=O)(=O)N1CCC(CC1)CC(=O)Nc1ccc(c(c1)Cl)F |
| Number of orbitals | 549 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C22H23ClFN3O5S/c1-2-27-19-6-4-16(13-20(19)32-22(27)29)33(30,31)26-9-7-14(8-10-26)11-21(28)25-15-3-5-18(24)17(23)12-15/h3-6,12-14H,2,7-11H2,1H3,(H,25,28) |
| Total Energy | -2340.067422 |
| Entropy | 3.171692D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2340.066478 |
| Standard InChI Key | InChIKey=KYLQEHRYMLOKGA-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCN1[C]2[CH][CH][C]([CH][C]2OC1=O)[S](=O)(=O)N3CCC(CC3)CC(=O)N[C]4[CH][CH][C](F)[C](Cl)[CH]4 |
| SMILES | CCN1C(=O)O[C]2[C]1[CH][CH][C]([CH]2)S(=O)(=O)N1CC[C@H](CC1)CC(=O)N[C]1[CH][CH][C]([C]([CH]1)Cl)F |
| Gibbs energy | -2340.161042 |
| Thermal correction to Energy | 0.49822 |
| Thermal correction to Enthalpy | 0.499164 |
| Thermal correction to Gibbs energy | 0.404599 |
