| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)[C@@H]1C([C@H]([C@@](N[C@@]1(C(F)(F)F)O)(C(F)(F)F)O)C(=O)OCC)c2ccccc2O |
| Molar mass | 489.12222 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.18298 |
| Number of basis functions | 537 |
| Zero Point Vibrational Energy | 0.438793 |
| InChI | InChI=1/C19H21F6NO7/c1-3-32-14(28)12-11(9-7-5-6-8-10(9)27)13(15(29)33-4-2)17(31,19(23,24)25)26-16(12,30)18(20,21)22/h5-8,11-13,26-27,30-31H,3-4H2,1-2H3/t11-,12-,13-,16+,17-/m0/s1 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1906.460194 |
| Input SMILES | CCOC(=O)[C@@H]1C(c2ccccc2O)[C@@H](C(=O)OCC)[C@](N[C@]1(O)C(F)(F)F)(O)C(F)(F)F |
| Number of orbitals | 537 |
| Number of virtual orbitals | 411 |
| Standard InChI | InChI=1S/C19H21F6NO7/c1-3-32-14(28)12-11(9-7-5-6-8-10(9)27)13(15(29)33-4-2)17(31,19(23,24)25)26-16(12,30)18(20,21)22/h5-8,11-13,26-27,30-31H,3-4H2,1-2H3/t11-,12-,13-,16+,17-/m0/s1 |
| Total Energy | -1906.430048 |
| Entropy | 3.143049D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1906.429103 |
| Standard InChI Key | InChIKey=KNYADTGOIGPKBV-NTLKJNNPSA-N |
| Final Isomeric SMILES | CCOC(=O)[C@@H]1[C@H]([C]2[CH][CH][CH][CH][C]2O)[C@@H](C(=O)OCC)[C@@](O)(N[C@]1(O)C(F)(F)F)C(F)(F)F |
| SMILES | CCOC(=O)[C@@H]1[C@H]([C]2[CH][CH][CH][CH][C]2O)[C@@H](C(=O)OCC)[C@](N[C@]1(O)C(F)(F)F)(O)C(F)(F)F |
| Gibbs energy | -1906.522813 |
| Thermal correction to Energy | 0.468939 |
| Thermal correction to Enthalpy | 0.469884 |
| Thermal correction to Gibbs energy | 0.376174 |
