| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCOc1ccc(cc1OC)[C@@H]2c3c(=O)c4cc(ccc4oc3C(=O)N2CCO)F |
| Molar mass | 441.15877 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.55656 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.481085 |
| InChI | InChI=1/C24H24FNO6/c1-3-4-11-31-18-7-5-14(12-19(18)30-2)21-20-22(28)16-13-15(25)6-8-17(16)32-23(20)24(29)26(21)9-10-27/h5-8,12-13,21,27H,3-4,9-11H2,1-2H3/t21-/m1/s1 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1525.379331 |
| Input SMILES | OCCN1C(=O)c2c([C@H]1c1ccc(c(c1)OC)OCCCC)c(=O)c1c(o2)ccc(c1)F |
| Number of orbitals | 528 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C24H24FNO6/c1-3-4-11-31-18-7-5-14(12-19(18)30-2)21-20-22(28)16-13-15(25)6-8-17(16)32-23(20)24(29)26(21)9-10-27/h5-8,12-13,21,27H,3-4,9-11H2,1-2H3/t21-/m1/s1 |
| Total Energy | -1525.351201 |
| Entropy | 3.077344D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1525.350256 |
| Standard InChI Key | InChIKey=WWLYDHGZRMJBCC-OAQYLSRUSA-N |
| Final Isomeric SMILES | CCCCO[C]1[CH][CH][C]([CH][C]1OC)[C@H]2N(CCO)C(=O)C3=C2C(=O)[C]4[CH][C](F)[CH][CH][C]4O3 |
| SMILES | CCCCO[C]1[CH][CH][C]([CH][C]1OC)[C@H]1N(CCO)C(=O)C2=C1C(=O)[C]1[C]([CH][CH][C]([CH]1)F)O2 |
| Gibbs energy | -1525.442007 |
| Thermal correction to Energy | 0.509215 |
| Thermal correction to Enthalpy | 0.51016 |
| Thermal correction to Gibbs energy | 0.41841 |
