| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)S(=O)(=O)[C@H](CCC(=O)Nc2cccc(c2)C(F)(F)F)c3c(cc(cn3)C(F)(F)F)Cl |
| Molar mass | 550.05526 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.72446 |
| Number of basis functions | 582 |
| Zero Point Vibrational Energy | 0.403675 |
| InChI | InChI=1/C23H19ClF6N2O3S/c24-18-12-15(23(28,29)30)13-31-21(18)19(36(34,35)17-7-2-1-3-8-17)9-10-20(33)32-16-6-4-5-14(11-16)22(25,26)27/h1-8,11-13,19,34-35H,9-10H2,(H,32,33)/t19-/m1/s1/f/h32H |
| Number of occupied orbitals | 140 |
| Energy at 0K | -2667.563166 |
| Input SMILES | O=C(Nc1cccc(c1)C(F)(F)F)CC[C@@H](S(=O)(=O)c1ccccc1)c1ncc(cc1Cl)C(F)(F)F |
| Number of orbitals | 582 |
| Number of virtual orbitals | 442 |
| Standard InChI | InChI=1S/C23H19ClF6N2O3S/c24-18-12-15(23(28,29)30)13-31-21(18)19(36(34,35)17-7-2-1-3-8-17)9-10-20(33)32-16-6-4-5-14(11-16)22(25,26)27/h1-8,11-13,19,34-35H,9-10H2,(H,32,33)/t19-/m1/s1 |
| Total Energy | -2667.53266 |
| Entropy | 3.488479D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2667.531716 |
| Standard InChI Key | InChIKey=KUOMHARXNOSIJM-LJQANCHMSA-N |
| Final Isomeric SMILES | O[S](O)([C@H](CCC(=O)Nc1cccc(c1)C(F)(F)F)c2ncc(cc2Cl)C(F)(F)F)c3ccccc3 |
| SMILES | O=C(Nc1cccc(c1)C(F)(F)F)CC[C@@H](S(c1ccccc1)(O)O)c1ncc(cc1Cl)C(F)(F)F |
| Gibbs energy | -2667.635725 |
| Thermal correction to Energy | 0.434181 |
| Thermal correction to Enthalpy | 0.435126 |
| Thermal correction to Gibbs energy | 0.331116 |
