| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC[C@@H](C[NH+](Cc1c(nn(c1Oc2cccc(c2)F)c3ccccc3)C)CC(C)C)O |
| Molar mass | 454.28698 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.99631 |
| Number of basis functions | 569 |
| Zero Point Vibrational Energy | 0.650093 |
| InChI | InChI=1/C27H37FN3O2/c1-5-6-14-24(32)18-30(17-20(2)3)19-26-21(4)29-31(23-12-8-7-9-13-23)27(26)33-25-15-10-11-22(28)16-25/h7-13,15-16,20,24,30,32H,5-6,14,17-19H2,1-4H3/t24-/m0/s1 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1455.628744 |
| Input SMILES | CCCC[C@@H](C[NH+](Cc1c(C)nn(c1Oc1cccc(c1)F)c1ccccc1)CC(C)C)O |
| Number of orbitals | 569 |
| Number of virtual orbitals | 447 |
| Standard InChI | InChI=1S/C27H37FN3O2/c1-5-6-14-24(32)18-30(17-20(2)3)19-26-21(4)29-31(23-12-8-7-9-13-23)27(26)33-25-15-10-11-22(28)16-25/h7-13,15-16,20,24,30,32H,5-6,14,17-19H2,1-4H3/t24-/m0/s1 |
| Total Energy | -1455.596673 |
| Entropy | 3.427268D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1455.595728 |
| Standard InChI Key | InChIKey=SWBHVQCRUNFGII-DEOSSOPVSA-N |
| Final Isomeric SMILES | CCCC[C@H](O)C[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)CC(C)C |
| SMILES | CCCC[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)CC(C)C)O |
| Gibbs energy | -1455.697912 |
| Thermal correction to Energy | 0.682164 |
| Thermal correction to Enthalpy | 0.683108 |
| Thermal correction to Gibbs energy | 0.580925 |
