| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](c1cccc(c1)OC(F)F)NC(=O)C(=O)Nc2ccccc2CC(=O)N |
| Molar mass | 391.13436 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.72393 |
| Number of basis functions | 458 |
| Zero Point Vibrational Energy | 0.394677 |
| InChI | InChI=1/C19H19F2N3O4/c1-11(12-6-4-7-14(9-12)28-19(20)21)23-17(26)18(27)24-15-8-3-2-5-13(15)10-16(22)25/h2-9,11,19H,10H2,1H3,(H2,22,25)(H,23,26)(H,24,27)/t11-/m1/s1/f/h23-24H,22H2 |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1391.918789 |
| Input SMILES | NC(=O)Cc1ccccc1NC(=O)C(=O)N[C@@H](c1cccc(c1)OC(F)F)C |
| Number of orbitals | 458 |
| Number of virtual orbitals | 356 |
| Standard InChI | InChI=1S/C19H19F2N3O4/c1-11(12-6-4-7-14(9-12)28-19(20)21)23-17(26)18(27)24-15-8-3-2-5-13(15)10-16(22)25/h2-9,11,19H,10H2,1H3,(H2,22,25)(H,23,26)(H,24,27)/t11-/m1/s1 |
| Total Energy | -1391.893937 |
| Entropy | 2.934194D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1391.892993 |
| Standard InChI Key | InChIKey=FDXQYAGHTOPANP-LLVKDONJSA-N |
| Final Isomeric SMILES | C[C@@H](NC(=O)C(=O)N[C]1[CH][CH][CH][CH][C]1CC(N)=O)[C]2[CH][CH][CH][C]([CH]2)OC(F)F |
| SMILES | NC(=O)C[C]1[CH][CH][CH][CH][C]1NC(=O)[C]([NH][C@@H]([C]1[CH][CH][CH][C]([CH]1)OC(F)F)C)=O |
| Gibbs energy | -1391.980476 |
| Thermal correction to Energy | 0.419529 |
| Thermal correction to Enthalpy | 0.420473 |
| Thermal correction to Gibbs energy | 0.33299 |
