| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN1[C@@H](C(=C(C1=O)[O-])C(=O)c2ccc(cc2)F)c3ccc(c(c3)OCC)OCC=C |
| Molar mass | 452.18733 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.12038 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.518437 |
| InChI | InChI=1/C26H27FNO5/c1-4-7-14-28-23(18-10-13-20(33-15-5-2)21(16-18)32-6-3)22(25(30)26(28)31)24(29)17-8-11-19(27)12-9-17/h5,8-13,16,23H,2,4,6-7,14-15H2,1,3H3/t23-/m1/s1 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1527.971518 |
| Input SMILES | CCCCN1C(=O)C(=C([C@H]1c1ccc(c(c1)OCC)OCC=C)C(=O)c1ccc(cc1)F)[O-] |
| Number of orbitals | 549 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C26H27FNO5/c1-4-7-14-28-23(18-10-13-20(33-15-5-2)21(16-18)32-6-3)22(25(30)26(28)31)24(29)17-8-11-19(27)12-9-17/h5,8-13,16,23H,2,4,6-7,14-15H2,1,3H3/t23-/m1/s1 |
| Total Energy | -1527.940796 |
| Entropy | 3.317592D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1527.939852 |
| Standard InChI Key | InChIKey=KAOSXBMCPMQBAF-HSZRJFAPSA-N |
| Final Isomeric SMILES | CCCCN1[C@H]([C]2[CH][CH][C](OCC=C)[C]([CH]2)OCC)[C](C(=O)[C]3[CH][CH][C](F)[CH][CH]3)C(=O)C1=O |
| SMILES | CCCCN1C(=O)[C]([C]([C](=O)[C]2[CH][CH][C]([CH][CH]2)F)[C@H]1[C]1[CH][CH][C]([C]([CH]1)OCC)OCC=C)=O |
| Gibbs energy | -1528.038766 |
| Thermal correction to Energy | 0.549158 |
| Thermal correction to Enthalpy | 0.550103 |
| Thermal correction to Gibbs energy | 0.451188 |
