| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)[C@H](C(=O)OCc1cc(cc2c1OCOC2)[N+](=O)[O-])NC(=O)c3c(cccc3F)F |
| Molar mass | 450.12386 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.26842 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.428987 |
| InChI | InChI=1/C21H20F2N2O7/c1-11(2)18(24-20(26)17-15(22)4-3-5-16(17)23)21(27)31-9-13-7-14(25(28)29)6-12-8-30-10-32-19(12)13/h3-7,11,18H,8-10H2,1-2H3,(H,24,26)/t18-/m1/s1/f/h24H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1638.164753 |
| Input SMILES | CC([C@H](C(=O)OCc1cc(cc2c1OCOC2)[N+](=O)[O-])NC(=O)c1c(F)cccc1F)C |
| Number of orbitals | 520 |
| Number of virtual orbitals | 403 |
| Standard InChI | InChI=1S/C21H20F2N2O7/c1-11(2)18(24-20(26)17-15(22)4-3-5-16(17)23)21(27)31-9-13-7-14(25(28)29)6-12-8-30-10-32-19(12)13/h3-7,11,18H,8-10H2,1-2H3,(H,24,26)/t18-/m1/s1 |
| Total Energy | -1638.137085 |
| Entropy | 3.120946D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1638.13614 |
| Standard InChI Key | InChIKey=OVYUDAWPXZIHDB-GOSISDBHSA-N |
| Final Isomeric SMILES | CC(C)[C@@H](NC(=O)[C]1[C](F)[CH][CH][CH][C]1F)C(=O)OC[C]2[CH][C]([CH][C]3COCO[C]23)N([O])[O] |
| SMILES | CC([C@H](C(=O)OC[C]1[CH][C]([CH][C]2[C]1OCOC2)[N]([O])[O])NC(=O)[C]1[C]([CH][CH][CH][C]1F)F)C |
| Gibbs energy | -1638.229191 |
| Thermal correction to Energy | 0.456655 |
| Thermal correction to Enthalpy | 0.4576 |
| Thermal correction to Gibbs energy | 0.364549 |
