| temp | 298.15 |
| method | RHF |
| smiles | CCCOc1ccc(cc1C)C(=O)C2=C(C(=O)N([C@@H]2c3ccc(cc3)Cl)CCCN4CCOCC4)[O-] |
| mol_mass | 511.19998 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 9.98568 |
| basis_count | 608 |
| energy_zpve | 0.601643 |
| final_inchi | InChI=1/C28H32ClN2O5/c1-3-15-36-23-10-7-21(18-19(23)2)26(32)24-25(20-5-8-22(29)9-6-20)31(28(34)27(24)33)12-4-11-30-13-16-35-17-14-30/h5-10,18,25H,3-4,11-17H2,1-2H3/t25-/m1/s1 |
| num_occ_orb | 136 |
| energy_at_0k | -2021.057743 |
| input_smiles | CCCOc1ccc(cc1C)C(=O)C1=C([O-])C(=O)N([C@@H]1c1ccc(cc1)Cl)CCCN1CCOCC1 |
| num_orbitals | 608 |
| num_virt_orb | 472 |
| final_std_inchi | InChI=1S/C28H32ClN2O5/c1-3-15-36-23-10-7-21(18-19(23)2)26(32)24-25(20-5-8-22(29)9-6-20)31(28(34)27(24)33)12-4-11-30-13-16-35-17-14-30/h5-10,18,25H,3-4,11-17H2,1-2H3/t25-/m1/s1 |
| energy_thermochem | -2021.024841 |
| entropy_thermochem | 3.538051D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -2021.023896 |
| final_std_inchi_key | InChIKey=DLAYZSMJKIBZGB-RUZDIDTESA-N |
| final_isomeric_smiles | CCCO[C]1[CH][CH][C]([CH][C]1C)C(=O)[C]2[C@@H]([C]3[CH][CH][C](Cl)[CH][CH]3)N(CCCN4CCOCC4)C(=O)C2=O |
| final_canonical_smiles | CCCO[C]1[CH][CH][C]([CH][C]1C)[C]([C]1[C](=O)C(=O)N([C@@H]1[C]1[CH][CH][C]([CH][CH]1)Cl)CCCN1CCOCC1)=O |
| gibbs_energy_thermochem | -2021.129383 |
| thermal_correction_to_energy | 0.634545 |
| thermal_correction_to_enthalpy | 0.635489 |
| thermal_correction_to_gibbs_energy | 0.530003 |
