| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCC[C@H](CC)C(=O)N([C@@H](c1ccc(cc1)C(F)(F)F)C(=O)NC(C)(C)CC(C)(C)C)C(C)(C)C |
| Molar mass | 512.35896 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.43278 |
| Number of basis functions | 634 |
| Zero Point Vibrational Energy | 0.780347 |
| InChI | InChI=1/C29H47F3N2O2/c1-11-13-14-20(12-2)25(36)34(27(6,7)8)23(21-15-17-22(18-16-21)29(30,31)32)24(35)33-28(9,10)19-26(3,4)5/h15-18,20,23H,11-14,19H2,1-10H3,(H,33,35)/t20-,23-/m0/s1/f/h33H |
| Number of occupied orbitals | 139 |
| Energy at 0K | -1681.738169 |
| Input SMILES | CCCC[C@@H](C(=O)N(C(C)(C)C)[C@H](C(=O)NC(CC(C)(C)C)(C)C)c1ccc(cc1)C(F)(F)F)CC |
| Number of orbitals | 634 |
| Number of virtual orbitals | 495 |
| Standard InChI | InChI=1S/C29H47F3N2O2/c1-11-13-14-20(12-2)25(36)34(27(6,7)8)23(21-15-17-22(18-16-21)29(30,31)32)24(35)33-28(9,10)19-26(3,4)5/h15-18,20,23H,11-14,19H2,1-10H3,(H,33,35)/t20-,23-/m0/s1 |
| Total Energy | -1681.699775 |
| Entropy | 3.804260D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1681.698831 |
| Standard InChI Key | InChIKey=DCUYOVVICUTSRT-REWPJTCUSA-N |
| Final Isomeric SMILES | CCCC[C@H](CC)[C]([O])N([C@@H]([C]1[CH][CH][C]([CH][CH]1)C(F)(F)F)C(=O)NC(C)(C)CC(C)(C)C)C(C)(C)C |
| SMILES | CCCC[C@@H]([C]([O])N(C(C)(C)C)[C@@H]([C]1[CH][CH][C]([CH][CH]1)C(F)(F)F)[C]([NH]C(CC(C)(C)C)(C)C)=O)CC |
| Gibbs energy | -1681.812255 |
| Thermal correction to Energy | 0.818741 |
| Thermal correction to Enthalpy | 0.819685 |
| Thermal correction to Gibbs energy | 0.706261 |
