| temp | 298.15 |
| method | RHF |
| smiles | Cc1cc(ccc1NC(=O)C2CC[NH+](CC2)Cc3ccc(c(c3)Cl)Cl)CSc4ccccc4 |
| mol_mass | 499.13777 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 9.59112 |
| basis_count | 565 |
| energy_zpve | 0.548909 |
| final_inchi | InChI=1/C27H29Cl2N2OS/c1-19-15-21(18-33-23-5-3-2-4-6-23)8-10-26(19)30-27(32)22-11-13-31(14-12-22)17-20-7-9-24(28)25(29)16-20/h2-10,15-16,22,31H,11-14,17-18H2,1H3,(H,30,32)/f/h30H |
| num_occ_orb | 131 |
| energy_at_0k | -2538.845031 |
| input_smiles | O=C(C1CC[NH+](CC1)Cc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1C)CSc1ccccc1 |
| num_orbitals | 565 |
| num_virt_orb | 434 |
| final_std_inchi | InChI=1S/C27H29Cl2N2OS/c1-19-15-21(18-33-23-5-3-2-4-6-23)8-10-26(19)30-27(32)22-11-13-31(14-12-22)17-20-7-9-24(28)25(29)16-20/h2-10,15-16,22,31H,11-14,17-18H2,1H3,(H,30,32) |
| energy_thermochem | -2538.815809 |
| entropy_thermochem | 3.329700D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -2538.814865 |
| final_std_inchi_key | InChIKey=BYFSCGRGIVAQBK-UHFFFAOYSA-N |
| final_isomeric_smiles | C[C]1[CH][C]([CH][CH][C]1NC(=O)C2CC[NH](CC2)C[C]3[CH][CH][C](Cl)[C](Cl)[CH]3)CS[C]4[CH][CH][CH][CH][CH]4 |
| final_canonical_smiles | O=C([C@@H]1CC[NH](CC1)C[C]1[CH][CH][C]([C]([CH]1)Cl)Cl)N[C]1[CH][CH][C]([CH][C]1C)CS[C]1[CH][CH][CH][CH][CH]1 |
| gibbs_energy_thermochem | -2538.91414 |
| thermal_correction_to_energy | 0.578131 |
| thermal_correction_to_enthalpy | 0.579075 |
| thermal_correction_to_gibbs_energy | 0.4798 |
