| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCNC(=O)[C@@]1(C[C@H]([C@H]([C@H](C1)OCc2cccc(c2)OC(F)(F)F)O)O)OCc3ccccc3C#N |
| Molar mass | 508.18212 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.4325 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.538483 |
| InChI | InChI=1/C25H27F3N2O6/c1-2-30-23(33)24(35-15-18-8-4-3-7-17(18)13-29)11-20(31)22(32)21(12-24)34-14-16-6-5-9-19(10-16)36-25(26,27)28/h3-10,20-22,31-32H,2,11-12,14-15H2,1H3,(H,30,33)/t20-,21+,22-,24+/m1/s1/f/h30H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1818.296931 |
| Input SMILES | CCNC(=O)[C@]1(OCc2ccccc2C#N)C[C@@H](O)[C@H]([C@H](C1)OCc1cccc(c1)OC(F)(F)F)O |
| Number of orbitals | 594 |
| Number of virtual orbitals | 461 |
| Standard InChI | InChI=1S/C25H27F3N2O6/c1-2-30-23(33)24(35-15-18-8-4-3-7-17(18)13-29)11-20(31)22(32)21(12-24)34-14-16-6-5-9-19(10-16)36-25(26,27)28/h3-10,20-22,31-32H,2,11-12,14-15H2,1H3,(H,30,33)/t20-,21+,22-,24+/m1/s1 |
| Total Energy | -1818.264535 |
| Entropy | 3.553815D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1818.263591 |
| Standard InChI Key | InChIKey=AHMOIPIQEFFKSV-GBAAUQCPSA-N |
| Final Isomeric SMILES | CCNC(=O)[C@@]1(C[C@@H](O)[C@@H](O)[C@H](C1)OCc2cccc(OC(F)(F)F)c2)OCc3ccccc3C#N |
| SMILES | CCNC(=O)[C@]1(OCc2ccccc2C#N)C[C@@H](O)[C@H]([C@H](C1)OCc1cccc(c1)OC(F)(F)F)O |
| Gibbs energy | -1818.369548 |
| Thermal correction to Energy | 0.570879 |
| Thermal correction to Enthalpy | 0.571823 |
| Thermal correction to Gibbs energy | 0.465866 |
