| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)C(=O)[C@H]2[C@@H](NC(=O)N[C@@]2(C(F)(F)F)O)c3ccc(o3)c4ccccc4Cl |
| Molar mass | 464.07507 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.40065 |
| Number of basis functions | 516 |
| Zero Point Vibrational Energy | 0.37893 |
| InChI | InChI=1/C22H16ClF3N2O4/c23-14-9-5-4-8-13(14)15-10-11-16(32-15)18-17(19(29)12-6-2-1-3-7-12)21(31,22(24,25)26)28-20(30)27-18/h1-11,17-18,31H,(H2,27,28,30)/t17-,18+,21-/m1/s1/f/h27-28H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -2008.218467 |
| Input SMILES | O=C1N[C@@H](c2ccc(o2)c2ccccc2Cl)[C@@H]([C@@](N1)(O)C(F)(F)F)C(=O)c1ccccc1 |
| Number of orbitals | 516 |
| Number of virtual orbitals | 397 |
| Standard InChI | InChI=1S/C22H16ClF3N2O4/c23-14-9-5-4-8-13(14)15-10-11-16(32-15)18-17(19(29)12-6-2-1-3-7-12)21(31,22(24,25)26)28-20(30)27-18/h1-11,17-18,31H,(H2,27,28,30)/t17-,18+,21-/m1/s1 |
| Total Energy | -2008.19302 |
| Entropy | 2.917022D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2008.192076 |
| Standard InChI Key | InChIKey=IOACSLMWJMVTPK-LVCYWYKZSA-N |
| Final Isomeric SMILES | O[C@@]1(NC(=O)N[C@H]([C@@H]1C(=O)[C]2[CH][CH][CH][CH][CH]2)c3oc(cc3)[C]4[CH][CH][CH][CH][C]4Cl)C(F)(F)F |
| SMILES | O=C1N[C@@H](C2=[CH][CH]=C(O2)[C]2[CH][CH][CH][CH][C]2Cl)[C@@H]([C@@](N1)(O)C(F)(F)F)C(=O)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2008.279047 |
| Thermal correction to Energy | 0.404377 |
| Thermal correction to Enthalpy | 0.405321 |
| Thermal correction to Gibbs energy | 0.318349 |
