| temp | 298.15 |
| method | RHF |
| smiles | Cc1c(c2ccccc2[nH]1)[C@H](c3ccc4c(c3)OCO4)N5CC[NH+](CC5)Cc6ccccc6 |
| mol_mass | 440.2338 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 9.83874 |
| basis_count | 555 |
| energy_zpve | 0.575653 |
| final_inchi | InChI=1/C28H30N3O2/c1-20-27(23-9-5-6-10-24(23)29-20)28(22-11-12-25-26(17-22)33-19-32-25)31-15-13-30(14-16-31)18-21-7-3-2-4-8-21/h2-12,17,28-30H,13-16,18-19H2,1H3/t28-/m0/s1 |
| num_occ_orb | 117 |
| energy_at_0k | -1390.064679 |
| input_smiles | Cc1[nH]c2c(c1[C@H](c1ccc3c(c1)OCO3)N1CC[NH+](CC1)Cc1ccccc1)cccc2 |
| num_orbitals | 555 |
| num_virt_orb | 438 |
| final_std_inchi | InChI=1S/C28H30N3O2/c1-20-27(23-9-5-6-10-24(23)29-20)28(22-11-12-25-26(17-22)33-19-32-25)31-15-13-30(14-16-31)18-21-7-3-2-4-8-21/h2-12,17,28-30H,13-16,18-19H2,1H3/t28-/m0/s1 |
| energy_thermochem | -1390.038547 |
| entropy_thermochem | 2.922086D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1390.037603 |
| final_std_inchi_key | InChIKey=HOJBHMLTOVTZIS-NDEPHWFRSA-N |
| final_isomeric_smiles | CC1=C([C]2[CH][CH][CH][CH][C]2N1)[C@H]([C]3[CH][CH][C]4OCO[C]4[CH]3)N5CC[NH](CC5)C[C]6[CH][CH][CH][CH][CH]6 |
| final_canonical_smiles | CC1=[C]([C]2[C]([CH][CH][CH][CH]2)N1)[C@H]([C]1[CH][CH][C]2[C]([CH]1)OCO2)N1CC[NH](CC1)C[C]1[CH][CH][CH][CH][CH]1 |
| gibbs_energy_thermochem | -1390.124725 |
| thermal_correction_to_energy | 0.601786 |
| thermal_correction_to_enthalpy | 0.60273 |
| thermal_correction_to_gibbs_energy | 0.515608 |
