| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](C(=O)Nc1ccc(cc1C(F)(F)F)[N+](=O)[O-])OC(=O)CNC(=O)c2ccc(cc2)Cl |
| Molar mass | 473.06015 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.72963 |
| Number of basis functions | 514 |
| Zero Point Vibrational Energy | 0.361197 |
| InChI | InChI=1/C19H15ClF3N3O6/c1-10(32-16(27)9-24-18(29)11-2-4-12(20)5-3-11)17(28)25-15-7-6-13(26(30)31)8-14(15)19(21,22)23/h2-8,10H,9H2,1H3,(H,24,29)(H,25,28)/t10-/m1/s1/f/h24-25H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -2098.158774 |
| Input SMILES | O=C(O[C@@H](C(=O)Nc1ccc(cc1C(F)(F)F)[N+](=O)[O-])C)CNC(=O)c1ccc(cc1)Cl |
| Number of orbitals | 514 |
| Number of virtual orbitals | 393 |
| Standard InChI | InChI=1S/C19H15ClF3N3O6/c1-10(32-16(27)9-24-18(29)11-2-4-12(20)5-3-11)17(28)25-15-7-6-13(26(30)31)8-14(15)19(21,22)23/h2-8,10H,9H2,1H3,(H,24,29)(H,25,28)/t10-/m1/s1 |
| Total Energy | -2098.130928 |
| Entropy | 3.194198D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2098.129984 |
| Standard InChI Key | InChIKey=ICPNDFXNZFTGRX-SNVBAGLBSA-N |
| Final Isomeric SMILES | C[C@@H](OC(=O)CNC(=O)[C]1[CH][CH][C](Cl)[CH][CH]1)C(=O)N[C]2[CH][CH][C]([CH][C]2C(F)(F)F)N([O])[O] |
| SMILES | O=C(O[C@@H](C(=O)N[C]1[CH][CH][C]([CH][C]1C(F)(F)F)[N]([O])[O])C)CNC(=O)[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2098.225219 |
| Thermal correction to Energy | 0.389043 |
| Thermal correction to Enthalpy | 0.389988 |
| Thermal correction to Gibbs energy | 0.294752 |
