| temp | 298.15 |
| method | RHF |
| smiles | CCOC(=O)c1ccc(cc1)Oc2c(=O)c3ccc(c(c3oc2C(F)(F)F)C[NH+]4CCCC[C@H]4C)O |
| mol_mass | 506.17905 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 9.86976 |
| basis_count | 594 |
| energy_zpve | 0.542692 |
| final_inchi | InChI=1/C26H27F3NO6/c1-3-34-25(33)16-7-9-17(10-8-16)35-23-21(32)18-11-12-20(31)19(14-30-13-5-4-6-15(30)2)22(18)36-24(23)26(27,28)29/h7-12,15,30-31H,3-6,13-14H2,1-2H3/t15-/m1/s1 |
| num_occ_orb | 132 |
| energy_at_0k | -1801.528808 |
| input_smiles | CCOC(=O)c1ccc(cc1)Oc1c(=O)c2ccc(c(c2oc1C(F)(F)F)C[NH+]1CCCC[C@H]1C)O |
| num_orbitals | 594 |
| num_virt_orb | 462 |
| final_std_inchi | InChI=1S/C26H27F3NO6/c1-3-34-25(33)16-7-9-17(10-8-16)35-23-21(32)18-11-12-20(31)19(14-30-13-5-4-6-15(30)2)22(18)36-24(23)26(27,28)29/h7-12,15,30-31H,3-6,13-14H2,1-2H3/t15-/m1/s1 |
| energy_thermochem | -1801.49784 |
| entropy_thermochem | 3.309475D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1801.496895 |
| final_std_inchi_key | InChIKey=DCGFNBKDHJNCQU-OAHLLOKOSA-N |
| final_isomeric_smiles | CCOC(=O)[C]1[CH][CH][C]([CH][CH]1)OC2=C(O[C]3[C](C[NH]4CCCC[C@H]4C)[C](O)[CH][CH][C]3C2=O)C(F)(F)F |
| final_canonical_smiles | CCOC(=O)[C]1[CH][CH][C]([CH][CH]1)OC1=C(O[C]2[C]([CH][CH][C]([C]2C[NH]2CCCC[C@H]2C)O)C1=O)C(F)(F)F |
| gibbs_energy_thermochem | -1801.595567 |
| thermal_correction_to_energy | 0.57366 |
| thermal_correction_to_enthalpy | 0.574604 |
| thermal_correction_to_gibbs_energy | 0.475933 |
