| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)C(F)(F)F)C[NH+](Cc2ccc(cc2)C(F)(F)F)Cc3[nH+]c(co3)C(=O)[O-] |
| Molar mass | 459.11434 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.47276 |
| Number of basis functions | 514 |
| Zero Point Vibrational Energy | 0.391101 |
| InChI | InChI=1/C21H17F6N2O3/c22-20(23,24)15-6-4-13(5-7-15)9-29(11-18-28-17(12-32-18)19(30)31)10-14-2-1-3-16(8-14)21(25,26)27/h1-8,12,28-29H,9-11H2 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1734.591431 |
| Input SMILES | [O-]C(=O)c1coc([nH+]1)C[NH+](Cc1cccc(c1)C(F)(F)F)Cc1ccc(cc1)C(F)(F)F |
| Number of orbitals | 514 |
| Number of virtual orbitals | 397 |
| Standard InChI | InChI=1S/C21H17F6N2O3/c22-20(23,24)15-6-4-13(5-7-15)9-29(11-18-28-17(12-32-18)19(30)31)10-14-2-1-3-16(8-14)21(25,26)27/h1-8,12,28-29H,9-11H2 |
| Total Energy | -1734.565264 |
| Entropy | 3.130203D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1734.56432 |
| Standard InChI Key | InChIKey=JLXKSDAKSXPJHH-UHFFFAOYSA-N |
| Final Isomeric SMILES | [O]C(=O)C1=CO[C](C[NH](C[C]2[CH][CH][C]([CH][CH]2)C(F)(F)F)C[C]3[CH][CH][CH][C]([CH]3)C(F)(F)F)N1 |
| SMILES | O=[C]([O])C1=C[O][C]([NH]1)C[NH](C[C]1[CH][CH][CH][C]([CH]1)C(F)(F)F)C[C]1[CH][CH][C]([CH][CH]1)C(F)(F)F |
| Gibbs energy | -1734.657647 |
| Thermal correction to Energy | 0.417268 |
| Thermal correction to Enthalpy | 0.418212 |
| Thermal correction to Gibbs energy | 0.324886 |
