| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@H](NC(=O)N1)c2ccc(c(c2)OC)OC([C@H](C(F)(F)F)F)(F)F)C(=O)OCC(C)C |
| Molar mass | 484.14329 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.69645 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.450672 |
| InChI | InChI=1/C20H22F6N2O5/c1-9(2)8-32-16(29)14-10(3)27-18(30)28-15(14)11-5-6-12(13(7-11)31-4)33-20(25,26)17(21)19(22,23)24/h5-7,9,15,17H,8H2,1-4H3,(H2,27,28,30)/t15-,17+/m1/s1/f/h27-28H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1849.618747 |
| Input SMILES | COc1cc(ccc1OC([C@H](C(F)(F)F)F)(F)F)[C@H]1NC(=O)NC(=C1C(=O)OCC(C)C)C |
| Number of orbitals | 539 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C20H22F6N2O5/c1-9(2)8-32-16(29)14-10(3)27-18(30)28-15(14)11-5-6-12(13(7-11)31-4)33-20(25,26)17(21)19(22,23)24/h5-7,9,15,17H,8H2,1-4H3,(H2,27,28,30)/t15-,17+/m1/s1 |
| Total Energy | -1849.587797 |
| Entropy | 3.349421D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1849.586853 |
| Standard InChI Key | InChIKey=BLUVZMJOEROUSZ-WBVHZDCISA-N |
| Final Isomeric SMILES | CO[C]1[CH][C]([CH][CH][C]1OC(F)(F)[C@@H](F)C(F)(F)F)[C@H]2NC(=O)NC(=C2C(=O)OCC(C)C)C |
| SMILES | CO[C]1[CH][C]([CH][CH][C]1OC([C@H](C(F)(F)F)F)(F)F)[C@H]1NC(=O)NC(=C1C(=O)OCC(C)C)C |
| Gibbs energy | -1849.686716 |
| Thermal correction to Energy | 0.481623 |
| Thermal correction to Enthalpy | 0.482567 |
| Thermal correction to Gibbs energy | 0.382704 |
