| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COC(=O)CCC1=NO[C@@](C1)([C@@H](c2ccc(c(c2)Cl)Cl)OCc3ccc(cc3)F)C(=O)[O-] |
| Molar mass | 482.05735 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.5408 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.408117 |
| InChI | InChI=1/C22H19Cl2FNO6/c1-30-19(27)9-7-16-11-22(21(28)29,32-26-16)20(14-4-8-17(23)18(24)10-14)31-12-13-2-5-15(25)6-3-13/h2-6,8,10,20H,7,9,11-12H2,1H3/t20-,22+/m1/s1 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2365.775204 |
| Input SMILES | COC(=O)CCC1=NO[C@](C1)(C(=O)[O-])[C@@H](c1ccc(c(c1)Cl)Cl)OCc1ccc(cc1)F |
| Number of orbitals | 526 |
| Number of virtual orbitals | 401 |
| Standard InChI | InChI=1S/C22H19Cl2FNO6/c1-30-19(27)9-7-16-11-22(21(28)29,32-26-16)20(14-4-8-17(23)18(24)10-14)31-12-13-2-5-15(25)6-3-13/h2-6,8,10,20H,7,9,11-12H2,1H3/t20-,22+/m1/s1 |
| Total Energy | -2365.746679 |
| Entropy | 3.226262D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2365.745735 |
| Standard InChI Key | InChIKey=LBMBMZLEWGULNR-IRLDBZIGSA-N |
| Final Isomeric SMILES | COC(=O)CCC1=NO[C@](C1)([C]([O])[O])[C@H](OC[C]2[CH][CH][C](F)[CH][CH]2)[C]3[CH][CH][C](Cl)[C](Cl)[CH]3 |
| SMILES | COC(=O)CCC1=NO[C@](C1)([C]([O])[O])[C@@H]([C]1[CH][CH][C]([C]([CH]1)Cl)Cl)OC[C]1[CH][CH][C]([CH][CH]1)F |
| Gibbs energy | -2365.841926 |
| Thermal correction to Energy | 0.436642 |
| Thermal correction to Enthalpy | 0.437587 |
| Thermal correction to Gibbs energy | 0.341395 |
