| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c(n(n1)c2ccccc2)Oc3ccc(cc3)F)C[NH+](CC4CC4)C[C@@H](CCC=C)O |
| Molar mass | 450.25568 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.67767 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.601777 |
| InChI | InChI=1/C27H33FN3O2/c1-3-4-10-24(32)18-30(17-21-11-12-21)19-26-20(2)29-31(23-8-6-5-7-9-23)27(26)33-25-15-13-22(28)14-16-25/h3,5-9,13-16,21,24,30,32H,1,4,10-12,17-19H2,2H3/t24-/m1/s1 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1453.27705 |
| Input SMILES | C=CCC[C@H](C[NH+](Cc1c(C)nn(c1Oc1ccc(cc1)F)c1ccccc1)CC1CC1)O |
| Number of orbitals | 561 |
| Number of virtual orbitals | 441 |
| Standard InChI | InChI=1S/C27H33FN3O2/c1-3-4-10-24(32)18-30(17-21-11-12-21)19-26-20(2)29-31(23-8-6-5-7-9-23)27(26)33-25-15-13-22(28)14-16-25/h3,5-9,13-16,21,24,30,32H,1,4,10-12,17-19H2,2H3/t24-/m1/s1 |
| Total Energy | -1453.24659 |
| Entropy | 3.333289D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1453.245646 |
| Standard InChI Key | InChIKey=ZBOFJTMAGDPDPK-XMMPIXPASA-N |
| Final Isomeric SMILES | C[C]1[N]N([C]2[CH][CH][CH][CH][CH]2)[C](O[C]3[CH][CH][C](F)[CH][CH]3)[C]1C[NH](C[C@H](O)CCC=C)CC4CC4 |
| SMILES | C=CCC[C@H](C[NH](C[C]1[C]([N][N@@]([C]1O[C]1[CH][CH][C]([CH][CH]1)F)[C]1[CH][CH][CH][CH][CH]1)C)CC1CC1)O |
| Gibbs energy | -1453.345028 |
| Thermal correction to Energy | 0.632237 |
| Thermal correction to Enthalpy | 0.633181 |
| Thermal correction to Gibbs energy | 0.533799 |
