| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)Nc1ccccc1C(F)(F)F)OC(=O)CNC(=O)c2c(c3ccccc3s2)Cl |
| Molar mass | 484.04714 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.63167 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.372204 |
| InChI | InChI=1/C21H16ClF3N2O4S/c1-11(19(29)27-14-8-4-3-7-13(14)21(23,24)25)31-16(28)10-26-20(30)18-17(22)12-6-2-5-9-15(12)32-18/h2-9,11H,10H2,1H3,(H,26,30)(H,27,29)/t11-/m0/s1/f/h26-27H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2367.910057 |
| Input SMILES | O=C(O[C@H](C(=O)Nc1ccccc1C(F)(F)F)C)CNC(=O)c1sc2c(c1Cl)cccc2 |
| Number of orbitals | 520 |
| Number of virtual orbitals | 396 |
| Standard InChI | InChI=1S/C21H16ClF3N2O4S/c1-11(19(29)27-14-8-4-3-7-13(14)21(23,24)25)31-16(28)10-26-20(30)18-17(22)12-6-2-5-9-15(12)32-18/h2-9,11H,10H2,1H3,(H,26,30)(H,27,29)/t11-/m0/s1 |
| Total Energy | -2367.882371 |
| Entropy | 3.154385D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2367.881426 |
| Standard InChI Key | InChIKey=HUIVWBVZUQFBNM-NSHDSACASA-N |
| Final Isomeric SMILES | C[C@H](OC(=O)CNC(=O)C1=C(Cl)[C]2[CH][CH][CH][CH][C]2S1)C(=O)N[C]3[CH][CH][CH][CH][C]3C(F)(F)F |
| SMILES | O=C(O[C@H](C(=O)N[C]1[CH][CH][CH][CH][C]1C(F)(F)F)C)CNC(=O)C1=[C]([C]2[C]([CH][CH][CH][CH]2)S1)Cl |
| Gibbs energy | -2367.975474 |
| Thermal correction to Energy | 0.39989 |
| Thermal correction to Enthalpy | 0.400835 |
| Thermal correction to Gibbs energy | 0.306787 |
