| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN1C(=C([C@@H](NC1=O)c2ccc(cc2)C(F)(F)F)C(=O)OCC)CN3CCC(CC3)C(=O)OCC |
| Molar mass | 511.22941 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.58978 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.602959 |
| InChI | InChI=1/C25H32F3N3O5/c1-4-31-19(15-30-13-11-17(12-14-30)22(32)35-5-2)20(23(33)36-6-3)21(29-24(31)34)16-7-9-18(10-8-16)25(26,27)28/h7-10,17,21H,4-6,11-15H2,1-3H3,(H,29,34)/t21-/m0/s1/f/h29H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1800.792608 |
| Input SMILES | CCOC(=O)C1=C(CN2CCC(CC2)C(=O)OCC)N(C(=O)N[C@H]1c1ccc(cc1)C(F)(F)F)CC |
| Number of orbitals | 604 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C25H32F3N3O5/c1-4-31-19(15-30-13-11-17(12-14-30)22(32)35-5-2)20(23(33)36-6-3)21(29-24(31)34)16-7-9-18(10-8-16)25(26,27)28/h7-10,17,21H,4-6,11-15H2,1-3H3,(H,29,34)/t21-/m0/s1 |
| Total Energy | -1800.759156 |
| Entropy | 3.585343D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1800.758212 |
| Standard InChI Key | InChIKey=ZMBSHERITMAWOK-NRFANRHFSA-N |
| Final Isomeric SMILES | CCOC(=O)[C@@H]1CCN(CC1)CC2=C([C@@H](NC(=O)N2CC)c3ccc(cc3)C(F)(F)F)C(=O)OCC |
| SMILES | CCOC(=O)C1=C(CN2CC[C@H](CC2)C(=O)OCC)N(C(=O)N[C@H]1c1ccc(cc1)C(F)(F)F)CC |
| Gibbs energy | -1800.865109 |
| Thermal correction to Energy | 0.63641 |
| Thermal correction to Enthalpy | 0.637354 |
| Thermal correction to Gibbs energy | 0.530458 |
