| temp | 298.15 |
| method | RHF |
| smiles | CCCCN1[C@@H](c2c(n[nH]c2C1=O)c3ccccc3O)c4ccc(c(c4)OC)OCc5ccccc5 |
| mol_mass | 483.21581 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 10.94705 |
| basis_count | 598 |
| energy_zpve | 0.572262 |
| final_inchi | InChI=1/C29H29N3O4/c1-3-4-16-32-28(25-26(30-31-27(25)29(32)34)21-12-8-9-13-22(21)33)20-14-15-23(24(17-20)35-2)36-18-19-10-6-5-7-11-19/h5-15,17,28,33H,3-4,16,18H2,1-2H3,(H,30,31)/t28-/m1/s1/f/h31H |
| num_occ_orb | 128 |
| energy_at_0k | -1577.261918 |
| input_smiles | CCCCN1[C@H](c2ccc(c(c2)OC)OCc2ccccc2)c2c(C1=O)[nH]nc2c1ccccc1O |
| num_orbitals | 598 |
| num_virt_orb | 470 |
| final_std_inchi | InChI=1S/C29H29N3O4/c1-3-4-16-32-28(25-26(30-31-27(25)29(32)34)21-12-8-9-13-22(21)33)20-14-15-23(24(17-20)35-2)36-18-19-10-6-5-7-11-19/h5-15,17,28,33H,3-4,16,18H2,1-2H3,(H,30,31)/t28-/m1/s1 |
| energy_thermochem | -1577.231288 |
| entropy_thermochem | 3.365655D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1577.230344 |
| final_std_inchi_key | InChIKey=WJJOVPWGSOYCQP-MUUNZHRXSA-N |
| final_isomeric_smiles | CCCCN1[C@H]([C]2[CH][CH][C](OC[C]3[CH][CH][CH][CH][CH]3)[C]([CH]2)OC)[C]4[C]([N]N[C]4C1=O)[C]5[CH][CH][CH][CH][C]5O |
| final_canonical_smiles | CCCCN1C(=O)[C]2[C]([C]([N][NH]2)[C]2[CH][CH][CH][CH][C]2O)[C@H]1[C]1[CH][CH][C]([C]([CH]1)OC)OC[C]1[CH][CH][CH][CH][CH]1 |
| gibbs_energy_thermochem | -1577.330691 |
| thermal_correction_to_energy | 0.602893 |
| thermal_correction_to_enthalpy | 0.603837 |
| thermal_correction_to_gibbs_energy | 0.50349 |
