| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[NH+](Cc1c(nn(c1Oc2cccc(c2)F)c3ccccc3)C)C[C@H](CCC=C)O |
| Molar mass | 438.25568 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.97808 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.594803 |
| InChI | InChI=1/C26H33FN3O2/c1-4-6-14-23(31)18-29(16-5-2)19-25-20(3)28-30(22-12-8-7-9-13-22)26(25)32-24-15-10-11-21(27)17-24/h4,7-13,15,17,23,29,31H,1,5-6,14,16,18-19H2,2-3H3/t23-/m0/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1415.453384 |
| Input SMILES | C=CCC[C@@H](C[NH+](Cc1c(C)nn(c1Oc1cccc(c1)F)c1ccccc1)CCC)O |
| Number of orbitals | 546 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C26H33FN3O2/c1-4-6-14-23(31)18-29(16-5-2)19-25-20(3)28-30(22-12-8-7-9-13-22)26(25)32-24-15-10-11-21(27)17-24/h4,7-13,15,17,23,29,31H,1,5-6,14,16,18-19H2,2-3H3/t23-/m0/s1 |
| Total Energy | -1415.423005 |
| Entropy | 3.314808D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1415.422061 |
| Standard InChI Key | InChIKey=DXKCVSYFIXQWOV-QHCPKHFHSA-N |
| Final Isomeric SMILES | CCC[NH](C[C]1[C](C)[N]N([C]2[CH][CH][CH][CH][CH]2)[C]1O[C]3[CH][CH][CH][C](F)[CH]3)C[C@@H](O)CCC=C |
| SMILES | C=CCC[C@@H](C[NH](C[C]1[C]([N][N@@]([C]1O[C]1[CH][CH][CH][C]([CH]1)F)[C]1[CH][CH][CH][CH][CH]1)C)CCC)O |
| Gibbs energy | -1415.520892 |
| Thermal correction to Energy | 0.625182 |
| Thermal correction to Enthalpy | 0.626126 |
| Thermal correction to Gibbs energy | 0.527295 |
