| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c2c(c1)O/C(=C\c3ccc(cc3)OC(=O)[C@H](C)Oc4ccccc4F)/C2=O)C |
| Molar mass | 432.1373 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.62432 |
| Number of basis functions | 522 |
| Zero Point Vibrational Energy | 0.441372 |
| InChI | InChI=1/C26H21FO5/c1-15-12-16(2)24-22(13-15)32-23(25(24)28)14-18-8-10-19(11-9-18)31-26(29)17(3)30-21-7-5-4-6-20(21)27/h4-14,17H,1-3H3/b23-14-/t17-/m0/s1 |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1470.117254 |
| Input SMILES | O=C([C@@H](Oc1ccccc1F)C)Oc1ccc(cc1)/C=C/1\Oc2c(C1=O)c(C)cc(c2)C |
| Number of orbitals | 522 |
| Number of virtual orbitals | 409 |
| Standard InChI | InChI=1S/C26H21FO5/c1-15-12-16(2)24-22(13-15)32-23(25(24)28)14-18-8-10-19(11-9-18)31-26(29)17(3)30-21-7-5-4-6-20(21)27/h4-14,17H,1-3H3/b23-14-/t17-/m0/s1 |
| Total Energy | -1470.090171 |
| Entropy | 3.104880D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1470.089226 |
| Standard InChI Key | InChIKey=ONCGUWUMAVEWNI-PGECNJAHSA-N |
| Final Isomeric SMILES | C[C]1[CH][C](C)[C]2[C]([CH]1)O\C(=C/[C]3[CH][CH][C]([CH][CH]3)OC(=O)[C@H](C)O[C]4[CH][CH][CH][CH][C]4F)C2=O |
| SMILES | O=C([C@@H](O[C]1[CH][CH][CH][CH][C]1F)C)O[C]1[CH][CH][C]([CH][CH]1)/C=C/1\O[C]2[C]([C]([CH][C]([CH]2)C)C)C1=O |
| Gibbs energy | -1470.181798 |
| Thermal correction to Energy | 0.468456 |
| Thermal correction to Enthalpy | 0.4694 |
| Thermal correction to Gibbs energy | 0.376828 |
