| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](c1ccc2c(c1)CCC(=O)N2)NC(=O)[C@@H]3CC(=O)N(C3)c4cccc(c4)C(F)(F)F |
| Molar mass | 445.16133 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.73101 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.457502 |
| InChI | InChI=1/C23H22F3N3O3/c1-13(14-5-7-19-15(9-14)6-8-20(30)28-19)27-22(32)16-10-21(31)29(12-16)18-4-2-3-17(11-18)23(24,25)26/h2-5,7,9,11,13,16H,6,8,10,12H2,1H3,(H,27,32)(H,28,30)/t13-,16-/m1/s1/f/h27-28H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1569.680328 |
| Input SMILES | O=C1CCc2c(N1)ccc(c2)[C@H](NC(=O)[C@@H]1CC(=O)N(C1)c1cccc(c1)C(F)(F)F)C |
| Number of orbitals | 524 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C23H22F3N3O3/c1-13(14-5-7-19-15(9-14)6-8-20(30)28-19)27-22(32)16-10-21(31)29(12-16)18-4-2-3-17(11-18)23(24,25)26/h2-5,7,9,11,13,16H,6,8,10,12H2,1H3,(H,27,32)(H,28,30)/t13-,16-/m1/s1 |
| Total Energy | -1569.653857 |
| Entropy | 3.092437D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1569.652913 |
| Standard InChI Key | InChIKey=VPQDTUYINJQDOS-CZUORRHYSA-N |
| Final Isomeric SMILES | C[C@@H](NC(=O)[C@H]1CN([C]2[CH][CH][CH][C]([CH]2)C(F)(F)F)C(=O)C1)[C]3[CH][CH][C]4NC(=O)CC[C]4[CH]3 |
| SMILES | O=C1CC[C]2[C]([CH][CH][C]([CH]2)[C@H](NC(=O)[C@@H]2CC(=O)N(C2)[C]2[CH][CH][CH][C]([CH]2)C(F)(F)F)C)N1 |
| Gibbs energy | -1569.745114 |
| Thermal correction to Energy | 0.483972 |
| Thermal correction to Enthalpy | 0.484916 |
| Thermal correction to Gibbs energy | 0.392715 |
