| temp | 298.15 |
| method | RHF |
| smiles | C[C@H](CNC(=O)[C@H]1CN(CC12CC[NH2+]CC2)C(=O)CCC3CCCC3)Oc4ccccc4Cl |
| mol_mass | 476.268 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 11.92502 |
| basis_count | 577 |
| energy_zpve | 0.681181 |
| final_inchi | InChI=1/C26H39ClN3O3/c1-19(33-23-9-5-4-8-22(23)27)16-29-25(32)21-17-30(18-26(21)12-14-28-15-13-26)24(31)11-10-20-6-2-3-7-20/h4-5,8-9,19-21H,2-3,6-7,10-18,28H2,1H3,(H,29,32)/t19-,21-/m1/s1/f/h29H |
| num_occ_orb | 128 |
| energy_at_0k | -1853.867633 |
| input_smiles | C[C@@H](Oc1ccccc1Cl)CNC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)CCC1CCCC1 |
| num_orbitals | 577 |
| num_virt_orb | 449 |
| final_std_inchi | InChI=1S/C26H39ClN3O3/c1-19(33-23-9-5-4-8-22(23)27)16-29-25(32)21-17-30(18-26(21)12-14-28-15-13-26)24(31)11-10-20-6-2-3-7-20/h4-5,8-9,19-21H,2-3,6-7,10-18,28H2,1H3,(H,29,32)/t19-,21-/m1/s1 |
| energy_thermochem | -1853.836629 |
| entropy_thermochem | 3.328291D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1853.835685 |
| final_std_inchi_key | InChIKey=MCZZMJDNKKBBPU-TZIWHRDSSA-N |
| final_isomeric_smiles | C[C@H](CNC(=O)[C@H]1CN(CC12CC[NH2]CC2)C(=O)CCC3CCCC3)O[C]4[CH][CH][CH][CH][C]4Cl |
| final_canonical_smiles | C[C@@H](O[C]1[CH][CH][CH][CH][C]1Cl)CNC(=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)CCC1CCCC1 |
| gibbs_energy_thermochem | -1853.934918 |
| thermal_correction_to_energy | 0.712185 |
| thermal_correction_to_enthalpy | 0.713129 |
| thermal_correction_to_gibbs_energy | 0.613896 |
