| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)[C@](c1ccc(c(c1)C)N[C@@](C(=O)OCC)(C(F)(F)F)NC(=O)C)(C(F)(F)F)O |
| Molar mass | 488.13821 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.87822 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.445885 |
| InChI | InChI=1/C19H22F6N2O6/c1-5-32-14(29)16(31,18(20,21)22)12-7-8-13(10(3)9-12)27-17(19(23,24)25,26-11(4)28)15(30)33-6-2/h7-9,27,31H,5-6H2,1-4H3,(H,26,28)/t16-,17+/m1/s1/f/h26H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1886.631496 |
| Input SMILES | CCOC(=O)[C@@](C(F)(F)F)(Nc1ccc(cc1C)[C@](C(F)(F)F)(C(=O)OCC)O)NC(=O)C |
| Number of orbitals | 539 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C19H22F6N2O6/c1-5-32-14(29)16(31,18(20,21)22)12-7-8-13(10(3)9-12)27-17(19(23,24)25,26-11(4)28)15(30)33-6-2/h7-9,27,31H,5-6H2,1-4H3,(H,26,28)/t16-,17+/m1/s1 |
| Total Energy | -1886.598968 |
| Entropy | 3.394600D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1886.598024 |
| Standard InChI Key | InChIKey=MMPFIHNQKYQBSV-SJORKVTESA-N |
| Final Isomeric SMILES | CCOC(=O)[C@](O)([C]1[CH][CH][C](N[C@@](NC(C)=O)(C(=O)OCC)C(F)(F)F)[C](C)[CH]1)C(F)(F)F |
| SMILES | CCOC(=O)[C@@](C(F)(F)F)(N[C]1[CH][CH][C]([CH][C]1C)[C@](C(F)(F)F)(C(=O)OCC)O)NC(=O)C |
| Gibbs energy | -1886.699234 |
| Thermal correction to Energy | 0.478412 |
| Thermal correction to Enthalpy | 0.479357 |
| Thermal correction to Gibbs energy | 0.378147 |
