temp | 298.15 |
method | RHF |
smiles | Cc1ccc(cc1)C2=NN=C[C@@H]2C[NH+]3CCC(CC3)C(c4ccccc4)(c5ccccc5)O |
mol_mass | 438.25454 |
pressure | 1 |
basis_set | 6-31G(d) |
homo_lumo | 10.25017 |
basis_count | 559 |
energy_zpve | 0.597637 |
final_inchi | InChI=1/C29H32N3O/c1-22-12-14-23(15-13-22)28-24(20-30-31-28)21-32-18-16-27(17-19-32)29(33,25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-15,20,24,27,32-33H,16-19,21H2,1H3/t24-/m1/s1 |
num_occ_orb | 117 |
energy_at_0k | -1354.174283 |
input_smiles | Cc1ccc(cc1)C1=NN=C[C@@H]1C[NH+]1CCC(CC1)C(c1ccccc1)(c1ccccc1)O |
num_orbitals | 559 |
num_virt_orb | 442 |
final_std_inchi | InChI=1S/C29H32N3O/c1-22-12-14-23(15-13-22)28-24(20-30-31-28)21-32-18-16-27(17-19-32)29(33,25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-15,20,24,27,32-33H,16-19,21H2,1H3/t24-/m1/s1 |
energy_thermochem | -1354.147101 |
entropy_thermochem | 3.018045D-04 |
num_imaginary_freq | 0 |
enthalpy_thermochem | -1354.146157 |
final_std_inchi_key | InChIKey=FXTPHTZNFNQJOW-XMMPIXPASA-N |
final_isomeric_smiles | C[C]1[CH][CH][C]([CH][CH]1)C2=NN=C[C@@H]2C[NH]3CC[C@H](CC3)C(O)([C]4[CH][CH][CH][CH][CH]4)[C]5[CH][CH][CH][CH][CH]5 |
final_canonical_smiles | C[C]1[CH][CH][C]([CH][CH]1)C1=NN=C[C@@H]1C[NH]1CC[C@H](CC1)C([C]1[CH][CH][CH][CH][CH]1)([C]1[CH][CH][CH][CH][CH]1)O |
gibbs_energy_thermochem | -1354.23614 |
thermal_correction_to_energy | 0.624819 |
thermal_correction_to_enthalpy | 0.625763 |
thermal_correction_to_gibbs_energy | 0.535781 |