| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COC(=O)C[C@@H](C(=O)OC)NC(=O)N1CCc2c([nH+]c[nH]2)[C@H]1c3ccccc3OC(F)(F)F |
| Molar mass | 471.14914 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.95822 |
| Number of basis functions | 539 |
| Zero Point Vibrational Energy | 0.463292 |
| InChI | InChI=1/C20H22F3N4O6/c1-31-15(28)9-13(18(29)32-2)26-19(30)27-8-7-12-16(25-10-24-12)17(27)11-5-3-4-6-14(11)33-20(21,22)23/h3-6,10,13,17,24-25H,7-9H2,1-2H3,(H,26,30)/t13-,17+/m0/s1/f/h26H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1734.894294 |
| Input SMILES | COC(=O)[C@@H](NC(=O)N1CCc2c([C@H]1c1ccccc1OC(F)(F)F)[nH+]c[nH]2)CC(=O)OC |
| Number of orbitals | 539 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C20H22F3N4O6/c1-31-15(28)9-13(18(29)32-2)26-19(30)27-8-7-12-16(25-10-24-12)17(27)11-5-3-4-6-14(11)33-20(21,22)23/h3-6,10,13,17,24-25H,7-9H2,1-2H3,(H,26,30)/t13-,17+/m0/s1 |
| Total Energy | -1734.865495 |
| Entropy | 3.143585D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1734.86455 |
| Standard InChI Key | InChIKey=AHDFSWAVGWJFHD-SUMWQHHRSA-N |
| Final Isomeric SMILES | COC(=O)C[C@H](NC(=O)N1CCC2=C(N[CH]N2)[C@H]1[C]3[CH][CH][CH][CH][C]3OC(F)(F)F)C(=O)OC |
| SMILES | COC(=O)[C@@H](NC(=O)N1CCC2=C([C@H]1[C]1[CH][CH][CH][CH][C]1OC(F)(F)F)[NH][CH][NH]2)CC(=O)OC |
| Gibbs energy | -1734.958276 |
| Thermal correction to Energy | 0.492092 |
| Thermal correction to Enthalpy | 0.493036 |
| Thermal correction to Gibbs energy | 0.39931 |
