| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)[C@H]1[C@@H](NC(=O)N[C@@]1(C(F)(F)F)O)c2ccc(c(c2)OC)OCc3ccc(cc3F)F |
| Molar mass | 474.12141 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.87495 |
| Number of basis functions | 533 |
| Zero Point Vibrational Energy | 0.417316 |
| InChI | InChI=1/C21H19F5N2O5/c1-10(29)17-18(27-19(30)28-20(17,31)21(24,25)26)11-4-6-15(16(7-11)32-2)33-9-12-3-5-13(22)8-14(12)23/h3-8,17-18,31H,9H2,1-2H3,(H2,27,28,30)/t17-,18-,20+/m0/s1/f/h27-28H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1786.297965 |
| Input SMILES | COc1cc(ccc1OCc1ccc(cc1F)F)[C@@H]1NC(=O)N[C@]([C@H]1C(=O)C)(O)C(F)(F)F |
| Number of orbitals | 533 |
| Number of virtual orbitals | 411 |
| Standard InChI | InChI=1S/C21H19F5N2O5/c1-10(29)17-18(27-19(30)28-20(17,31)21(24,25)26)11-4-6-15(16(7-11)32-2)33-9-12-3-5-13(22)8-14(12)23/h3-8,17-18,31H,9H2,1-2H3,(H2,27,28,30)/t17-,18-,20+/m0/s1 |
| Total Energy | -1786.269289 |
| Entropy | 3.108402D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1786.268345 |
| Standard InChI Key | InChIKey=FWNVRFUUGMOKRR-CMKODMSKSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1OC[C]2[CH][CH][C](F)[CH][C]2F)[C@@H]3NC(=O)N[C@@](O)([C@H]3C(C)=O)C(F)(F)F |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC[C]1[CH][CH][C]([CH][C]1F)F)[C@@H]1NC(=O)N[C@]([C@H]1C(=O)C)(O)C(F)(F)F |
| Gibbs energy | -1786.361022 |
| Thermal correction to Energy | 0.445992 |
| Thermal correction to Enthalpy | 0.446936 |
| Thermal correction to Gibbs energy | 0.354259 |
