| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C)N2C(=O)c3ccccc3/C(=C/Nc4cccc(c4)C(F)(F)F)/C2=O |
| Molar mass | 436.13986 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.71792 |
| Number of basis functions | 518 |
| Zero Point Vibrational Energy | 0.41868 |
| InChI | InChI=1/C25H19F3N2O2/c1-15-10-11-19(12-16(15)2)30-23(31)21-9-4-3-8-20(21)22(24(30)32)14-29-18-7-5-6-17(13-18)25(26,27)28/h3-14,29H,1-2H3 |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1514.371145 |
| Input SMILES | O=C1/C(=C\Nc2cccc(c2)C(F)(F)F)/c2ccccc2C(=O)N1c1ccc(c(c1)C)C |
| Number of orbitals | 518 |
| Number of virtual orbitals | 405 |
| Standard InChI | InChI=1S/C25H19F3N2O2/c1-15-10-11-19(12-16(15)2)30-23(31)21-9-4-3-8-20(21)22(24(30)32)14-29-18-7-5-6-17(13-18)25(26,27)28/h3-14,29H,1-2H3 |
| Total Energy | -1514.345602 |
| Entropy | 2.947744D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1514.344657 |
| Standard InChI Key | InChIKey=JNBOWFARIFYURZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1C)N2C(=O)[C]3[CH][CH][CH][CH][C]3C(=CN[C]4[CH][CH][CH][C]([CH]4)C(F)(F)F)C2=O |
| SMILES | O=C1/C(=[CH][NH][C]2[CH][CH][CH][C]([CH]2)C(F)(F)F)/[C]2[CH][CH][CH][CH][C]2C(=O)N1[C]1[CH][CH][C]([C]([CH]1)C)C |
| Gibbs energy | -1514.432544 |
| Thermal correction to Energy | 0.444224 |
| Thermal correction to Enthalpy | 0.445168 |
| Thermal correction to Gibbs energy | 0.357281 |
