| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)/C=C/C(=O)C2=C(C(=O)N([C@H]2c3cccc(c3)F)CCCCCC(=O)[O-])[O-] |
| Molar mass | 435.1482 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.82458 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.451294 |
| InChI | InChI=1/C25H22FNO5/c26-19-11-7-10-18(16-19)23-22(20(28)14-13-17-8-3-1-4-9-17)24(31)25(32)27(23)15-6-2-5-12-21(29)30/h1,3-4,7-11,13-14,16,23H,2,5-6,12,15H2/b14-13+/t23-/m0/s1 |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1487.275349 |
| Input SMILES | [O-]C(=O)CCCCCN1[C@@H](c2cccc(c2)F)C(=C(C1=O)[O-])C(=O)/C=C/c1ccccc1 |
| Number of orbitals | 524 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C25H22FNO5/c26-19-11-7-10-18(16-19)23-22(20(28)14-13-17-8-3-1-4-9-17)24(31)25(32)27(23)15-6-2-5-12-21(29)30/h1,3-4,7-11,13-14,16,23H,2,5-6,12,15H2/b14-13+/t23-/m0/s1 |
| Total Energy | -1487.24746 |
| Entropy | 3.179473D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1487.246516 |
| Standard InChI Key | InChIKey=RIWPLSZERDMBCQ-ZVQQDINOSA-N |
| Final Isomeric SMILES | [O][C]([O])CCCCCN1[C@@H]([C]2[CH][CH][CH][C](F)[CH]2)[C](C(=O)\C=C\[C]3[CH][CH][CH][CH][CH]3)C(=O)C1=O |
| SMILES | [O][C]([O])CCCCCN1[C@@H]([C]2[CH][CH][CH][C]([CH]2)F)[C]([C](=O)C1=O)[C](=O)/C=C/[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1487.341312 |
| Thermal correction to Energy | 0.479183 |
| Thermal correction to Enthalpy | 0.480127 |
| Thermal correction to Gibbs energy | 0.385331 |
