| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Fc5ccc(C(N3CCN(Cc2ccc(c1ccccc1C#N)cc2)CC3)c4ccc(F)cc4)cc5 |
| Molar mass | 479.2173 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.92229 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.548683 |
| InChI | InChI=1/C31H27F2N3/c32-28-13-9-25(10-14-28)31(26-11-15-29(33)16-12-26)36-19-17-35(18-20-36)22-23-5-7-24(8-6-23)30-4-2-1-3-27(30)21-34/h1-16,31H,17-20,22H2 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1551.301474 |
| Input SMILES | N#Cc1ccccc1c1ccc(cc1)CN1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F |
| Number of orbitals | 594 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C31H27F2N3/c32-28-13-9-25(10-14-28)31(26-11-15-29(33)16-12-26)36-19-17-35(18-20-36)22-23-5-7-24(8-6-23)30-4-2-1-3-27(30)21-34/h1-16,31H,17-20,22H2 |
| Total Energy | -1551.274461 |
| Entropy | 3.000335D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -1551.273517 |
| Standard InChI Key | InChIKey=WDHBXSBNUQDWLT-UHFFFAOYSA-N |
| Final Isomeric SMILES | Fc1ccc(cc1)C(N2CCN(CC2)Cc3ccc(cc3)c4ccccc4C#N)c5ccc(F)cc5 |
| SMILES | N#Cc1ccccc1c1ccc(cc1)CN1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F |
| Gibbs energy | -1551.362972 |
| Thermal correction to Energy | 0.575696 |
| Thermal correction to Enthalpy | 0.57664 |
| Thermal correction to Gibbs energy | 0.487185 |
