| temp | 298.15 |
| method | RHF |
| smiles | Cc1ccc(cc1)[C@H](C)NC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)COc4cccc(c4)Cl |
| mol_mass | 470.22104 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 10.47711 |
| basis_count | 565 |
| energy_zpve | 0.605181 |
| final_inchi | InChI=1/C26H33ClN3O3/c1-18-6-8-20(9-7-18)19(2)29-25(32)23-15-30(17-26(23)10-12-28-13-11-26)24(31)16-33-22-5-3-4-21(27)14-22/h3-9,14,19,23H,10-13,15-17,28H2,1-2H3,(H,29,32)/t19-,23-/m0/s1/f/h29H |
| num_occ_orb | 125 |
| energy_at_0k | -1850.429109 |
| input_smiles | O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)COc1cccc(c1)Cl)N[C@H](c1ccc(cc1)C)C |
| num_orbitals | 565 |
| num_virt_orb | 440 |
| final_std_inchi | InChI=1S/C26H33ClN3O3/c1-18-6-8-20(9-7-18)19(2)29-25(32)23-15-30(17-26(23)10-12-28-13-11-26)24(31)16-33-22-5-3-4-21(27)14-22/h3-9,14,19,23H,10-13,15-17,28H2,1-2H3,(H,29,32)/t19-,23-/m0/s1 |
| energy_thermochem | -1850.399145 |
| entropy_thermochem | 3.340164D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1850.3982 |
| final_std_inchi_key | InChIKey=CFNFVRYQUMETTM-CVDCTZTESA-N |
| final_isomeric_smiles | C[C]1[CH][CH][C]([CH][CH]1)[C@H](C)NC(=O)[C@@H]2CN(CC23CC[NH2]CC3)C(=O)CO[C]4[CH][CH][CH][C](Cl)[CH]4 |
| final_canonical_smiles | O=C(N1C[C@H](C2(C1)CC[NH2]CC2)[C]([NH][C@H]([C]1[CH][CH][C]([CH][CH]1)C)C)=O)CO[C]1[CH][CH][CH][C]([CH]1)Cl |
| gibbs_energy_thermochem | -1850.497787 |
| thermal_correction_to_energy | 0.635146 |
| thermal_correction_to_enthalpy | 0.63609 |
| thermal_correction_to_gibbs_energy | 0.536503 |
