| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC(=O)N1CCN(C[C@H]1C)CC2=C([C@@H](NC(=O)N2CC)c3ccc(cc3)C(F)(F)F)C(=O)OCC |
| Molar mass | 510.24539 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.66706 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.615767 |
| InChI | InChI=1/C25H33F3N4O4/c1-5-20(33)32-13-12-30(14-16(32)4)15-19-21(23(34)36-7-3)22(29-24(35)31(19)6-2)17-8-10-18(11-9-17)25(26,27)28/h8-11,16,22H,5-7,12-15H2,1-4H3,(H,29,35)/t16-,22+/m1/s1/f/h29H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1780.919627 |
| Input SMILES | CCOC(=O)C1=C(CN2CCN([C@@H](C2)C)C(=O)CC)N(C(=O)N[C@H]1c1ccc(cc1)C(F)(F)F)CC |
| Number of orbitals | 606 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C25H33F3N4O4/c1-5-20(33)32-13-12-30(14-16(32)4)15-19-21(23(34)36-7-3)22(29-24(35)31(19)6-2)17-8-10-18(11-9-17)25(26,27)28/h8-11,16,22H,5-7,12-15H2,1-4H3,(H,29,35)/t16-,22+/m1/s1 |
| Total Energy | -1780.886155 |
| Entropy | 3.528559D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1780.885211 |
| Standard InChI Key | InChIKey=DECMINLERDOOCH-ZHRRBRCNSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(CN2CCN([C@H](C)C2)C(=O)CC)N(CC)C(=O)N[C@H]1[C]3[CH][CH][C]([CH][CH]3)C(F)(F)F |
| SMILES | CCOC(=O)C1=C(CN2CCN([C@@H](C2)C)C(=O)CC)N(CC)C(=O)N[C@H]1[C]1[CH][CH][C]([CH][CH]1)C(F)(F)F |
| Gibbs energy | -1780.990415 |
| Thermal correction to Energy | 0.649239 |
| Thermal correction to Enthalpy | 0.650183 |
| Thermal correction to Gibbs energy | 0.544979 |
