| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C[C@H](C(=O)OC)NC(=O)N1CCc2c([nH+]c[nH]2)[C@H]1c3ccccc3OC(F)(F)F |
| Molar mass | 455.19062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.30814 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.50677 |
| InChI | InChI=1/C21H26F3N4O4/c1-12(2)10-15(19(29)31-3)27-20(30)28-9-8-14-17(26-11-25-14)18(28)13-6-4-5-7-16(13)32-21(22,23)24/h4-7,11-12,15,18,25-26H,8-10H2,1-3H3,(H,27,30)/t15-,18-/m1/s1/f/h27H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1625.300759 |
| Input SMILES | COC(=O)[C@H](NC(=O)N1CCc2c([C@H]1c1ccccc1OC(F)(F)F)[nH+]c[nH]2)CC(C)C |
| Number of orbitals | 532 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C21H26F3N4O4/c1-12(2)10-15(19(29)31-3)27-20(30)28-9-8-14-17(26-11-25-14)18(28)13-6-4-5-7-16(13)32-21(22,23)24/h4-7,11-12,15,18,25-26H,8-10H2,1-3H3,(H,27,30)/t15-,18-/m1/s1 |
| Total Energy | -1625.272066 |
| Entropy | 3.151467D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1625.271122 |
| Standard InChI Key | InChIKey=KOOIGUNEBXELOO-CRAIPNDOSA-N |
| Final Isomeric SMILES | COC(=O)[C@@H](CC(C)C)NC(=O)N1CCC2=C(N[CH]N2)[C@H]1[C]3[CH][CH][CH][CH][C]3OC(F)(F)F |
| 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(C)C |
| Gibbs energy | -1625.365083 |
| Thermal correction to Energy | 0.535463 |
| Thermal correction to Enthalpy | 0.536407 |
| Thermal correction to Gibbs energy | 0.442446 |
