| temp | 298.15 |
| method | RHF |
| smiles | c1ccc2c(c1)ccc(c2C[NH2+]CCNc3ccc(cc3)[N+](=O)[O-])OCc4ccc(cc4)F |
| mol_mass | 446.188 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 10.2284 |
| basis_count | 545 |
| energy_zpve | 0.508187 |
| final_inchi | InChI=1/C26H25FN3O3/c27-21-8-5-19(6-9-21)18-33-26-14-7-20-3-1-2-4-24(20)25(26)17-28-15-16-29-22-10-12-23(13-11-22)30(31)32/h1-14,29H,15-18,28H2 |
| num_occ_orb | 117 |
| energy_at_0k | -1485.675253 |
| input_smiles | Fc1ccc(cc1)COc1ccc2c(c1C[NH2+]CCNc1ccc(cc1)[N+](=O)[O-])cccc2 |
| num_orbitals | 545 |
| num_virt_orb | 428 |
| final_std_inchi | InChI=1S/C26H25FN3O3/c27-21-8-5-19(6-9-21)18-33-26-14-7-20-3-1-2-4-24(20)25(26)17-28-15-16-29-22-10-12-23(13-11-22)30(31)32/h1-14,29H,15-18,28H2 |
| energy_thermochem | -1485.648308 |
| entropy_thermochem | 3.098038D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1485.647363 |
| final_std_inchi_key | InChIKey=VBDNBGXZTLRHPW-UHFFFAOYSA-N |
| final_isomeric_smiles | [O]N([O])[C]1[CH][CH][C]([CH][CH]1)NCC[NH2]C[C]2[C]([CH][CH][C]3C=CC=C[C]23)OC[C]4[CH][CH][C](F)[CH][CH]4 |
| final_canonical_smiles | F[C]1[CH][CH][C]([CH][CH]1)CO[C]1[CH][CH][C]2[C]([C]1C[NH2]CCN[C]1[CH][CH][C]([CH][CH]1)[N]([O])[O])[CH]=[CH][CH]=[CH]2 |
| gibbs_energy_thermochem | -1485.739731 |
| thermal_correction_to_energy | 0.535133 |
| thermal_correction_to_enthalpy | 0.536077 |
| thermal_correction_to_gibbs_energy | 0.443709 |
