| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCOc1ccc(cc1OC)[C@@H]2c3ccc(cc3OC(=C2C#N)N)OC(=O)c4ccccc4F |
| Molar mass | 488.17475 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.94269 |
| Number of basis functions | 590 |
| Zero Point Vibrational Energy | 0.515917 |
| InChI | InChI=1/C28H25FN2O5/c1-3-4-13-34-23-12-9-17(14-25(23)33-2)26-20-11-10-18(15-24(20)36-27(31)21(26)16-30)35-28(32)19-7-5-6-8-22(19)29/h5-12,14-15,26H,3-4,13,31H2,1-2H3/t26-/m1/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1656.985963 |
| Input SMILES | CCCCOc1ccc(cc1OC)[C@H]1C(=C(N)Oc2c1ccc(c2)OC(=O)c1ccccc1F)C#N |
| Number of orbitals | 590 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C28H25FN2O5/c1-3-4-13-34-23-12-9-17(14-25(23)33-2)26-20-11-10-18(15-24(20)36-27(31)21(26)16-30)35-28(32)19-7-5-6-8-22(19)29/h5-12,14-15,26H,3-4,13,31H2,1-2H3/t26-/m1/s1 |
| Total Energy | -1656.954625 |
| Entropy | 3.467583D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1656.953681 |
| Standard InChI Key | InChIKey=FPLRKLOVDZXGOT-AREMUKBSSA-N |
| Final Isomeric SMILES | CCCCOc1ccc(cc1OC)[C@@H]2c3ccc(OC(=O)c4ccccc4F)cc3OC(=C2C#N)N |
| SMILES | CCCCOc1ccc(cc1OC)[C@H]1C(=C(N)Oc2c1ccc(c2)OC(=O)c1ccccc1F)C#N |
| Gibbs energy | -1657.057067 |
| Thermal correction to Energy | 0.547256 |
| Thermal correction to Enthalpy | 0.5482 |
| Thermal correction to Gibbs energy | 0.444814 |
