| temp | 298.15 |
| method | RHF |
| smiles | c1cc(cc(c1)C(F)(F)F)c2ccc(o2)/C=N/N=C\3/NC(=O)[C@@H](S3)Cc4cc(ccc4Cl)Cl |
| mol_mass | 511.01359 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 9.58541 |
| basis_count | 535 |
| energy_zpve | 0.352033 |
| final_inchi | InChI=1/C22H14Cl2F3N3O2S/c23-15-4-6-17(24)13(9-15)10-19-20(31)29-21(33-19)30-28-11-16-5-7-18(32-16)12-2-1-3-14(8-12)22(25,26)27/h1-9,11,19H,10H2,(H,29,30,31)/b28-11+/t19-/m0/s1/f/h29H/b28-11+,30-21- |
| num_occ_orb | 130 |
| energy_at_0k | -2768.761257 |
| input_smiles | O=C1N/C(=N/N=C/c2ccc(o2)c2cccc(c2)C(F)(F)F)/S[C@H]1Cc1cc(Cl)ccc1Cl |
| num_orbitals | 535 |
| num_virt_orb | 405 |
| final_std_inchi | InChI=1S/C22H14Cl2F3N3O2S/c23-15-4-6-17(24)13(9-15)10-19-20(31)29-21(33-19)30-28-11-16-5-7-18(32-16)12-2-1-3-14(8-12)22(25,26)27/h1-9,11,19H,10H2,(H,29,30,31)/b28-11+/t19-/m0/s1 |
| energy_thermochem | -2768.734238 |
| entropy_thermochem | 3.187322D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -2768.733294 |
| final_std_inchi_key | InChIKey=QRRWGRPMSKYHMA-DXDFFPPDSA-N |
| final_isomeric_smiles | FC(F)(F)[C]1[CH][CH][CH][C]([CH]1)c2oc(cc2)/C=N/N=C3/NC(=O)[C@H](C[C]4[CH][C](Cl)[CH][CH][C]4Cl)S3 |
| final_canonical_smiles | O=C1N/C(=N/N=C/C2=[CH][CH]=C(O2)[C]2[CH][CH][CH][C]([CH]2)C(F)(F)F)/S[C@H]1C[C]1[CH][C]([CH][CH][C]1Cl)Cl |
| gibbs_energy_thermochem | -2768.828324 |
| thermal_correction_to_energy | 0.379052 |
| thermal_correction_to_enthalpy | 0.379996 |
| thermal_correction_to_gibbs_energy | 0.284966 |
