| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(c1)[C@]3(C(=C(N(C4=C3C(=O)CC(C4)(C)C)c5ccc(cc5)C(F)(F)F)N)C#N)C(=O)N2 |
| Molar mass | 492.17731 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.9084 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.490842 |
| InChI | InChI=1/C27H23F3N4O2/c1-14-4-9-19-17(10-14)26(24(36)33-19)18(13-31)23(32)34(16-7-5-15(6-8-16)27(28,29)30)20-11-25(2,3)12-21(35)22(20)26/h4-10H,11-12,32H2,1-3H3,(H,33,36)/t26-/m1/s1/f/h33H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1701.227367 |
| Input SMILES | N#CC1=C(N)N(c2ccc(cc2)C(F)(F)F)C2=C([C@@]31C(=O)Nc1c3cc(C)cc1)C(=O)CC(C2)(C)C |
| Number of orbitals | 586 |
| Number of virtual orbitals | 458 |
| Standard InChI | InChI=1S/C27H23F3N4O2/c1-14-4-9-19-17(10-14)26(24(36)33-19)18(13-31)23(32)34(16-7-5-15(6-8-16)27(28,29)30)20-11-25(2,3)12-21(35)22(20)26/h4-10H,11-12,32H2,1-3H3,(H,33,36)/t26-/m1/s1 |
| Total Energy | -1701.197471 |
| Entropy | 3.193996D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1701.196527 |
| Standard InChI Key | InChIKey=ZHNSDDGFMODTFX-AREMUKBSSA-N |
| Final Isomeric SMILES | Cc1ccc2NC(=O)[C@]3(c2c1)C(=C(N)N(c4ccc(cc4)C(F)(F)F)C5=C3C(=O)CC(C)(C)C5)C#N |
| SMILES | N#CC1=C(N)N(c2ccc(cc2)C(F)(F)F)C2=C([C@@]31C(=O)Nc1c3cc(C)cc1)C(=O)CC(C2)(C)C |
| Gibbs energy | -1701.291756 |
| Thermal correction to Energy | 0.520738 |
| Thermal correction to Enthalpy | 0.521682 |
| Thermal correction to Gibbs energy | 0.426453 |
