| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(n1c2ccccc2F)C)C(=O)COC(=O)c3ccc(c(c3)OC)OCC(=O)N |
| Molar mass | 454.15401 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.04801 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.470732 |
| InChI | InChI=1/C24H23FN2O6/c1-14-10-17(15(2)27(14)19-7-5-4-6-18(19)25)20(28)12-33-24(30)16-8-9-21(22(11-16)31-3)32-13-23(26)29/h4-11H,12-13H2,1-3H3,(H2,26,29)/f/h26H2 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1579.274489 |
| Input SMILES | COc1cc(ccc1OCC(=O)N)C(=O)OCC(=O)c1cc(n(c1C)c1ccccc1F)C |
| Number of orbitals | 541 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C24H23FN2O6/c1-14-10-17(15(2)27(14)19-7-5-4-6-18(19)25)20(28)12-33-24(30)16-8-9-21(22(11-16)31-3)32-13-23(26)29/h4-11H,12-13H2,1-3H3,(H2,26,29) |
| Total Energy | -1579.244178 |
| Entropy | 3.360423D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1579.243233 |
| Standard InChI Key | InChIKey=NIBIVBRVIONBLO-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1OCC(N)=O)C(=O)OCC(=O)[C]2C=C(C)N([C]2C)[C]3[CH][CH][CH][CH][C]3F |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OCC(=O)N)C(=O)OCC(=O)[C]1[CH]=C(N([C]1C)[C]1[CH][CH][CH][CH][C]1F)C |
| Gibbs energy | -1579.343424 |
| Thermal correction to Energy | 0.501043 |
| Thermal correction to Enthalpy | 0.501988 |
| Thermal correction to Gibbs energy | 0.401797 |
