| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@H]2C[C@@]([C@@H]([C@@H](C2(C#N)C#N)c3ccccc3)C(=O)C(F)(F)F)(C(F)(F)F)O |
| Molar mass | 466.1116 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.974 |
| Number of basis functions | 527 |
| Zero Point Vibrational Energy | 0.381723 |
| InChI | InChI=1/C23H16F6N2O2/c24-22(25,26)19(32)18-17(15-9-5-2-6-10-15)20(12-30,13-31)16(14-7-3-1-4-8-14)11-21(18,33)23(27,28)29/h1-10,16-18,33H,11H2/t16-,17+,18+,21-/m1/s1 |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1735.141835 |
| Input SMILES | N#CC1(C#N)[C@H](C[C@]([C@@H]([C@@H]1c1ccccc1)C(=O)C(F)(F)F)(O)C(F)(F)F)c1ccccc1 |
| Number of orbitals | 527 |
| Number of virtual orbitals | 408 |
| Standard InChI | InChI=1S/C23H16F6N2O2/c24-22(25,26)19(32)18-17(15-9-5-2-6-10-15)20(12-30,13-31)16(14-7-3-1-4-8-14)11-21(18,33)23(27,28)29/h1-10,16-18,33H,11H2/t16-,17+,18+,21-/m1/s1 |
| Total Energy | -1735.115131 |
| Entropy | 2.883817D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1735.114186 |
| Standard InChI Key | InChIKey=OFYBRSREMVRCFU-OEMYIYORSA-N |
| Final Isomeric SMILES | O[C@@]1(C[C@H]([C]2[CH][CH][CH][CH][CH]2)C(C#N)(C#N)[C@@H]([C]3[CH][CH][CH][CH][CH]3)[C@H]1C(=O)C(F)(F)F)C(F)(F)F |
| SMILES | N#CC1(C#N)[C@H](C[C@]([C@@H]([C@@H]1[C]1[CH][CH][CH][CH][CH]1)C(=O)C(F)(F)F)(O)C(F)(F)F)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1735.200167 |
| Thermal correction to Energy | 0.408428 |
| Thermal correction to Enthalpy | 0.409372 |
| Thermal correction to Gibbs energy | 0.323392 |
