| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)NC(=O)C[C@@H](N2C(=O)C[NH+]3CCN(CC3)Cc4ccc(s4)Cl)C(F)(F)F |
| Molar mass | 487.11824 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.13454 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.468555 |
| InChI | InChI=1/C21H23ClF3N4O2S/c22-18-6-5-14(32-18)12-27-7-9-28(10-8-27)13-20(31)29-16-4-2-1-3-15(16)26-19(30)11-17(29)21(23,24)25/h1-6,17,28H,7-13H2,(H,26,30)/t17-/m1/s1/f/h26H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2330.808197 |
| Input SMILES | O=C1Nc2ccccc2N([C@H](C1)C(F)(F)F)C(=O)C[NH+]1CCN(CC1)Cc1ccc(s1)Cl |
| Number of orbitals | 534 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C21H23ClF3N4O2S/c22-18-6-5-14(32-18)12-27-7-9-28(10-8-27)13-20(31)29-16-4-2-1-3-15(16)26-19(30)11-17(29)21(23,24)25/h1-6,17,28H,7-13H2,(H,26,30)/t17-/m1/s1 |
| Total Energy | -2330.781462 |
| Entropy | 3.015060D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2330.780517 |
| Standard InChI Key | InChIKey=VNQVEWCQEWUWKY-QGZVFWFLSA-N |
| Final Isomeric SMILES | FC(F)(F)[C@H]1CC(=O)N[C]2[CH][CH][CH][CH][C]2N1C(=O)C[NH]3CCN(CC3)Cc4sc(Cl)cc4 |
| SMILES | O=C1C[C@@H]([N]([C](=O)C[NH]2CCN(CC2)CC2=[CH][CH]=C(S2)Cl)[C]2[C]([CH][CH][CH][CH]2)N1)C(F)(F)F |
| Gibbs energy | -2330.870411 |
| Thermal correction to Energy | 0.49529 |
| Thermal correction to Enthalpy | 0.496234 |
| Thermal correction to Gibbs energy | 0.406341 |
