| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC[NH+](CCCC)CCCN1[C@H](C(=C(C1=O)[O-])C(=O)c2ccc(c(c2)F)C)c3ccccc3F |
| Molar mass | 498.2694 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.28936 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.652702 |
| InChI | InChI=1/C29H36F2N2O3/c1-4-6-15-32(16-7-5-2)17-10-18-33-26(22-11-8-9-12-23(22)30)25(28(35)29(33)36)27(34)21-14-13-20(3)24(31)19-21/h8-9,11-14,19,26,32H,4-7,10,15-18H2,1-3H3/t26-/m0/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1650.805638 |
| Input SMILES | CCCC[NH+](CCCC)CCCN1C(=O)C(=C([C@@H]1c1ccccc1F)C(=O)c1ccc(c(c1)F)C)[O-] |
| Number of orbitals | 612 |
| Number of virtual orbitals | 479 |
| Standard InChI | InChI=1S/C29H36F2N2O3/c1-4-6-15-32(16-7-5-2)17-10-18-33-26(22-11-8-9-12-23(22)30)25(28(35)29(33)36)27(34)21-14-13-20(3)24(31)19-21/h8-9,11-14,19,26,32H,4-7,10,15-18H2,1-3H3/t26-/m0/s1 |
| Total Energy | -1650.771263 |
| Entropy | 3.590676D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1650.770319 |
| Standard InChI Key | InChIKey=ZDQJMDSANOXGAK-SANMLTNESA-N |
| Final Isomeric SMILES | CCCC[NH](CCCC)CCCN1[C]([O])C(=O)[C]([C@@H]1[C]2[CH][CH][CH][CH][C]2F)C(=O)[C]3[CH][CH][C](C)[C](F)[CH]3 |
| SMILES | CCCC[NH](CCCC)CCC[N]1[C]([O])[C]([C]([C](=O)[C]2[CH][CH][C]([C]([CH]2)F)C)[C@@H]1[C]1[CH][CH][CH][CH][C]1F)=O |
| Gibbs energy | -1650.877375 |
| Thermal correction to Energy | 0.687076 |
| Thermal correction to Enthalpy | 0.688021 |
| Thermal correction to Gibbs energy | 0.580964 |
