| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)COc2ccc(cc2)c3c4c([nH]n3)OC(=C([C@@H]4c5ccccc5C(F)(F)F)C#N)N |
| Molar mass | 488.14601 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.08447 |
| Number of basis functions | 578 |
| Zero Point Vibrational Energy | 0.445444 |
| InChI | InChI=1/C27H23F3N4O2/c28-27(29,30)21-9-5-4-8-19(21)22-20(14-31)25(32)36-26-23(22)24(33-34-26)17-10-12-18(13-11-17)35-15-16-6-2-1-3-7-16/h1-13,22-24,26,33-34H,15,32H2/t22-,23-,24+,26-/m0/s1 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1698.871249 |
| Input SMILES | N#CC1=C(N)Oc2c([C@H]1c1ccccc1C(F)(F)F)c(n[nH]2)c1ccc(cc1)OCc1ccccc1 |
| Number of orbitals | 578 |
| Number of virtual orbitals | 452 |
| Standard InChI | InChI=1S/C27H23F3N4O2/c28-27(29,30)21-9-5-4-8-19(21)22-20(14-31)25(32)36-26-23(22)24(33-34-26)17-10-12-18(13-11-17)35-15-16-6-2-1-3-7-16/h1-13,22-24,26,33-34H,15,32H2/t22-,23-,24+,26-/m0/s1 |
| Total Energy | -1698.843344 |
| Entropy | 3.101325D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1698.8424 |
| Standard InChI Key | InChIKey=XZVSXGOLBRVSFD-SRNFOCHHSA-N |
| Final Isomeric SMILES | NC1=C(C#N)[C@@H]([C@@H]2[C@@H](NN[C@@H]2c3ccc(OCc4ccccc4)cc3)O1)c5ccccc5C(F)(F)F |
| SMILES | N#CC1=C(N)O[C@H]2[C@@H]([C@H]1c1ccccc1C(F)(F)F)[C@H](NN2)c1ccc(cc1)OCc1ccccc1 |
| Gibbs energy | -1698.934866 |
| Thermal correction to Energy | 0.47335 |
| Thermal correction to Enthalpy | 0.474294 |
| Thermal correction to Gibbs energy | 0.381828 |
