| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)Oc1ccc2c(c1)OC(=C([C@@H]2c3ccc(cc3)C(=O)OC)C#N)N)Oc4ccccc4F |
| Molar mass | 488.13836 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.25508 |
| Number of basis functions | 582 |
| Zero Point Vibrational Energy | 0.4663 |
| InChI | InChI=1/C27H21FN2O6/c1-15(34-22-6-4-3-5-21(22)28)26(31)35-18-11-12-19-23(13-18)36-25(30)20(14-29)24(19)16-7-9-17(10-8-16)27(32)33-2/h3-13,15,24H,30H2,1-2H3/t15-,24+/m0/s1 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1691.72903 |
| Input SMILES | N#CC1=C(N)Oc2c([C@H]1c1ccc(cc1)C(=O)OC)ccc(c2)OC(=O)[C@@H](Oc1ccccc1F)C |
| Number of orbitals | 582 |
| Number of virtual orbitals | 455 |
| Standard InChI | InChI=1S/C27H21FN2O6/c1-15(34-22-6-4-3-5-21(22)28)26(31)35-18-11-12-19-23(13-18)36-25(30)20(14-29)24(19)16-7-9-17(10-8-16)27(32)33-2/h3-13,15,24H,30H2,1-2H3/t15-,24+/m0/s1 |
| Total Energy | -1691.698716 |
| Entropy | 3.356498D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1691.697772 |
| Standard InChI Key | InChIKey=VKWDBXXTBKTKQJ-IZHWHUGBSA-N |
| Final Isomeric SMILES | COC(=O)[C]1[CH][CH][C]([CH][CH]1)[C@@H]2[C]3[CH][CH][C]([CH][C]3OC(=C2C#N)N)OC(=O)[C@H](C)O[C]4[CH][CH][CH][CH][C]4F |
| SMILES | N#CC1=C(N)O[C]2[C]([CH][CH][C]([CH]2)OC(=O)[C@@H](O[C]2[CH][CH][CH][CH][C]2F)C)[C@H]1[C]1[CH][CH][C]([CH][CH]1)C(=O)OC |
| Gibbs energy | -1691.797846 |
| Thermal correction to Energy | 0.496613 |
| Thermal correction to Enthalpy | 0.497557 |
| Thermal correction to Gibbs energy | 0.397484 |
