| temp | 298.15 |
| method | RHF |
| smiles | C[NH+]1CCN(CC1)c2nc3c(c(n2)Oc4ccc(cc4)F)CN(CC3)Cc5ccc(cc5)C(F)(F)F |
| mol_mass | 502.223 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 11.53944 |
| basis_count | 596 |
| energy_zpve | 0.560784 |
| final_inchi | InChI=1/C26H28F4N5O/c1-33-12-14-35(15-13-33)25-31-23-10-11-34(16-18-2-4-19(5-3-18)26(28,29)30)17-22(23)24(32-25)36-21-8-6-20(27)7-9-21/h2-9,33H,10-17H2,1H3 |
| num_occ_orb | 131 |
| energy_at_0k | -1745.014513 |
| input_smiles | Fc1ccc(cc1)Oc1nc(nc2c1CN(CC2)Cc1ccc(cc1)C(F)(F)F)N1CC[NH+](CC1)C |
| num_orbitals | 596 |
| num_virt_orb | 465 |
| final_std_inchi | InChI=1S/C26H28F4N5O/c1-33-12-14-35(15-13-33)25-31-23-10-11-34(16-18-2-4-19(5-3-18)26(28,29)30)17-22(23)24(32-25)36-21-8-6-20(27)7-9-21/h2-9,33H,10-17H2,1H3 |
| energy_thermochem | -1744.985427 |
| entropy_thermochem | 3.250511D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1744.984483 |
| final_std_inchi_key | InChIKey=BHQLLMZNAKTNNJ-UHFFFAOYSA-N |
| final_isomeric_smiles | C[NH]1CCN(CC1)[C]2[N][C]3CCN(C[C]4[CH][CH][C]([CH][CH]4)C(F)(F)F)C[C]3[C]([N]2)O[C]5[CH][CH][C](F)[CH][CH]5 |
| final_canonical_smiles | C[NH]1CCN(CC1)[C]1[N][C]2[C]([C]([N]1)O[C]1[CH][CH][C]([CH][CH]1)F)CN(CC2)C[C]1[CH][CH][C]([CH][CH]1)C(F)(F)F |
| gibbs_energy_thermochem | -1745.081397 |
| thermal_correction_to_energy | 0.589869 |
| thermal_correction_to_enthalpy | 0.590814 |
| thermal_correction_to_gibbs_energy | 0.493899 |
