| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(cc(c1)C(F)(F)F)C[NH+](Cc2cccn2Cc3ccc(cc3)F)C4CCCCC4 |
| Molar mass | 445.22669 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.22569 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.549054 |
| InChI | InChI=1/C26H29F4N2/c27-23-13-11-20(12-14-23)17-31-15-5-10-25(31)19-32(24-8-2-1-3-9-24)18-21-6-4-7-22(16-21)26(28,29)30/h4-7,10-16,24,32H,1-3,8-9,17-19H2 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1507.379546 |
| Input SMILES | Fc1ccc(cc1)Cn1cccc1C[NH+](C1CCCCC1)Cc1cccc(c1)C(F)(F)F |
| Number of orbitals | 538 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C26H29F4N2/c27-23-13-11-20(12-14-23)17-31-15-5-10-25(31)19-32(24-8-2-1-3-9-24)18-21-6-4-7-22(16-21)26(28,29)30/h4-7,10-16,24,32H,1-3,8-9,17-19H2 |
| Total Energy | -1507.352995 |
| Entropy | 3.077444D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1507.352051 |
| Standard InChI Key | InChIKey=VAKOQWJZXIYFRS-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][CH]1)CN2C=C[CH][C]2C[NH](C[C]3[CH][CH][CH][C]([CH]3)C(F)(F)F)C4CCCCC4 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)C[N]1[CH]=[CH][CH][C]1C[NH](C1CCCCC1)C[C]1[CH][CH][CH][C]([CH]1)C(F)(F)F |
| Gibbs energy | -1507.443805 |
| Thermal correction to Energy | 0.575605 |
| Thermal correction to Enthalpy | 0.57655 |
| Thermal correction to Gibbs energy | 0.484795 |
