| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)C(=O)C3=C(C2=O)OC(=C([C@@H]3c4ccc(cc4)C(F)(F)F)C#N)N |
| Molar mass | 396.07218 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.45642 |
| Number of basis functions | 457 |
| Zero Point Vibrational Energy | 0.302087 |
| InChI | InChI=1/C21H11F3N2O3/c22-21(23,24)11-7-5-10(6-8-11)15-14(9-25)20(26)29-19-16(15)17(27)12-3-1-2-4-13(12)18(19)28/h1-8,15H,26H2/t15-/m0/s1 |
| Number of occupied orbitals | 101 |
| Energy at 0K | -1433.162625 |
| Input SMILES | N#CC1=C(N)OC2=C([C@H]1c1ccc(cc1)C(F)(F)F)C(=O)c1c(C2=O)cccc1 |
| Number of orbitals | 457 |
| Number of virtual orbitals | 356 |
| Standard InChI | InChI=1S/C21H11F3N2O3/c22-21(23,24)11-7-5-10(6-8-11)15-14(9-25)20(26)29-19-16(15)17(27)12-3-1-2-4-13(12)18(19)28/h1-8,15H,26H2/t15-/m0/s1 |
| Total Energy | -1433.140746 |
| Entropy | 2.611940D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1433.139802 |
| Standard InChI Key | InChIKey=CDQPVDQSEWSIGS-HNNXBMFYSA-N |
| Final Isomeric SMILES | NC1=C(C#N)[C@H]([C]2[CH][CH][C]([CH][CH]2)C(F)(F)F)C3=C(O1)C(=O)[C]4[CH][CH][CH][CH][C]4C3=O |
| SMILES | N#CC1=C(N)OC2=C([C@H]1[C]1[CH][CH][C]([CH][CH]1)C(F)(F)F)C(=O)[C]1[C]([CH][CH][CH][CH]1)C2=O |
| Gibbs energy | -1433.217677 |
| Thermal correction to Energy | 0.323967 |
| Thermal correction to Enthalpy | 0.324911 |
| Thermal correction to Gibbs energy | 0.247035 |
