| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](c1ccc(cc1F)F)NC(=O)Nc2cccc(c2)Cn3ccnc3C(C)C |
| Molar mass | 398.19182 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.44229 |
| Number of basis functions | 483 |
| Zero Point Vibrational Energy | 0.463233 |
| InChI | InChI=1/C22H24F2N4O/c1-14(2)21-25-9-10-28(21)13-16-5-4-6-18(11-16)27-22(29)26-15(3)19-8-7-17(23)12-20(19)24/h4-12,14-15H,13H2,1-3H3,(H2,26,27,29)/t15-/m1/s1/f/h26-27H |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1338.175797 |
| Input SMILES | O=C(N[C@@H](c1ccc(cc1F)F)C)Nc1cccc(c1)Cn1ccnc1C(C)C |
| Number of orbitals | 483 |
| Number of virtual orbitals | 378 |
| Standard InChI | InChI=1S/C22H24F2N4O/c1-14(2)21-25-9-10-28(21)13-16-5-4-6-18(11-16)27-22(29)26-15(3)19-8-7-17(23)12-20(19)24/h4-12,14-15H,13H2,1-3H3,(H2,26,27,29)/t15-/m1/s1 |
| Total Energy | -1338.150067 |
| Entropy | 2.977226D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1338.149123 |
| Standard InChI Key | InChIKey=ZYTBBISRHSEYMK-OAHLLOKOSA-N |
| Final Isomeric SMILES | CC(C)[C]1[N]C=CN1C[C]2[CH][CH][CH][C]([CH]2)NC(=O)N[C@H](C)[C]3[CH][CH][C](F)[CH][C]3F |
| SMILES | O=C(N[C@@H]([C]1[CH][CH][C]([CH][C]1F)F)C)N[C]1[CH][CH][CH][C]([CH]1)CN1C=[CH][N][C]1C(C)C |
| Gibbs energy | -1338.237889 |
| Thermal correction to Energy | 0.488963 |
| Thermal correction to Enthalpy | 0.489907 |
| Thermal correction to Gibbs energy | 0.401141 |
