| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)[C@@H]2[C@@H]3CC=C[C@@H]3c4cc(ccc4N2)S(=O)(=O)Nc5cc(ccc5Cl)Cl)F |
| Molar mass | 488.05283 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.03522 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.414756 |
| InChI | InChI=1/C24H19Cl2FN2O2S/c25-14-8-10-20(26)23(12-14)29-32(30,31)15-9-11-22-19(13-15)16-5-3-6-17(16)24(28-22)18-4-1-2-7-21(18)27/h1-5,7-13,16-17,24,28-29H,6H2/t16-,17+,24-/m0/s1 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2593.927679 |
| Input SMILES | Clc1ccc(c(c1)NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](N2)c1ccccc1F)Cl |
| Number of orbitals | 530 |
| Number of virtual orbitals | 404 |
| Standard InChI | InChI=1S/C24H19Cl2FN2O2S/c25-14-8-10-20(26)23(12-14)29-32(30,31)15-9-11-22-19(13-15)16-5-3-6-17(16)24(28-22)18-4-1-2-7-21(18)27/h1-5,7-13,16-17,24,28-29H,6H2/t16-,17+,24-/m0/s1 |
| Total Energy | -2593.902829 |
| Entropy | 2.823914D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2593.901885 |
| Standard InChI Key | InChIKey=VSDRVZITBMZKAQ-SRGWNRLKSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][CH][CH][C]1[C@H]2N[C]3[CH][CH][C]([CH][C]3[C@H]4C=CC[C@@H]24)[S](=O)(=O)N[C]5[CH][C](Cl)[CH][CH][C]5Cl |
| SMILES | Cl[C]1[CH][CH][C]([C]([CH]1)NS(=O)(=O)[C]1[CH][CH][C]2[C]([CH]1)[C@H]1C=CC[C@H]1[C@H](N2)[C]1[CH][CH][CH][CH][C]1F)Cl |
| Gibbs energy | -2593.98608 |
| Thermal correction to Energy | 0.439606 |
| Thermal correction to Enthalpy | 0.44055 |
| Thermal correction to Gibbs energy | 0.356354 |
