| temp | 298.15 |
| method | RHF |
| smiles | CCC[C@@]1(C(=O)N(C(=O)N1)CC(=O)NCC(=O)Nc2ccc(c(c2F)F)F)c3ccccc3 |
| mol_mass | 462.15149 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 12.19877 |
| basis_count | 537 |
| energy_zpve | 0.446862 |
| final_inchi | InChI=1/C22H21F3N4O4/c1-2-10-22(13-6-4-3-5-7-13)20(32)29(21(33)28-22)12-17(31)26-11-16(30)27-15-9-8-14(23)18(24)19(15)25/h3-9H,2,10-12H2,1H3,(H,26,31)(H,27,30)(H,28,33)/t22-/m0/s1/f/h26-28H |
| num_occ_orb | 120 |
| energy_at_0k | -1660.521721 |
| input_smiles | CCC[C@]1(NC(=O)N(C1=O)CC(=O)NCC(=O)Nc1ccc(c(c1F)F)F)c1ccccc1 |
| num_orbitals | 537 |
| num_virt_orb | 417 |
| final_std_inchi | InChI=1S/C22H21F3N4O4/c1-2-10-22(13-6-4-3-5-7-13)20(32)29(21(33)28-22)12-17(31)26-11-16(30)27-15-9-8-14(23)18(24)19(15)25/h3-9H,2,10-12H2,1H3,(H,26,31)(H,27,30)(H,28,33)/t22-/m0/s1 |
| energy_thermochem | -1660.492671 |
| entropy_thermochem | 3.238135D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1660.491727 |
| final_std_inchi_key | InChIKey=NFZJXARYWOKTNF-QFIPXVFZSA-N |
| final_isomeric_smiles | CCC[C@]1(NC(=O)N(CC(=O)NCC(=O)N[C]2[CH][CH][C](F)[C](F)[C]2F)C1=O)[C]3[CH][CH][CH][CH][CH]3 |
| final_canonical_smiles | CCC[C@]1(NC(=O)N(C1=O)CC(=O)NCC(=O)N[C]1[CH][CH][C]([C]([C]1F)F)F)[C]1[CH][CH][CH][CH][CH]1 |
| gibbs_energy_thermochem | -1660.588272 |
| thermal_correction_to_energy | 0.475913 |
| thermal_correction_to_enthalpy | 0.476857 |
| thermal_correction_to_gibbs_energy | 0.380312 |
