| temp | 298.15 |
| method | RHF |
| smiles | c1ccc(c(c1)c2cc3c(cc2c4ccccc4O)[C@@H]5CO[P@](=O)(NN5CC3)c6ccccc6O)O |
| mol_mass | 500.15011 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 11.19304 |
| basis_count | 594 |
| energy_zpve | 0.520661 |
| final_inchi | InChI=1/C28H25N2O5P/c31-25-9-3-1-7-19(25)22-15-18-13-14-30-24(21(18)16-23(22)20-8-2-4-10-26(20)32)17-35-36(34,29-30)28-12-6-5-11-27(28)33/h1-12,15-16,24,31-33H,13-14,17H2,(H,29,34)/t24-,36-/m0/s1/f/h29H |
| num_occ_orb | 131 |
| energy_at_0k | -1898.315758 |
| input_smiles | Oc1ccccc1c1cc2c(cc1c1ccccc1O)CCN1[C@H]2CO[P@](=O)(N1)c1ccccc1O |
| num_orbitals | 594 |
| num_virt_orb | 463 |
| final_std_inchi | InChI=1S/C28H25N2O5P/c31-25-9-3-1-7-19(25)22-15-18-13-14-30-24(21(18)16-23(22)20-8-2-4-10-26(20)32)17-35-36(34,29-30)28-12-6-5-11-27(28)33/h1-12,15-16,24,31-33H,13-14,17H2,(H,29,34)/t24-,36-/m0/s1 |
| energy_thermochem | -1898.28792 |
| entropy_thermochem | 3.035955D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1898.286975 |
| final_std_inchi_key | InChIKey=DRTHWHKFNNFPJG-TVYQXRCNSA-N |
| final_isomeric_smiles | O[C]1[CH][CH][CH][CH][C]1[C]2[CH][C]3CCN4N[P@@](=O)(OC[C@H]4[C]3[CH][C]2[C]5[CH][CH][CH][CH][C]5O)[C]6[CH][CH][CH][CH][C]6O |
| final_canonical_smiles | O[C]1[CH][CH][CH][CH][C]1[C]1[CH][C]2[C]([CH][C]1[C]1[CH][CH][CH][CH][C]1O)CC[N@]1[C@H]2CO[P@](=O)(N1)[C]1[CH][CH][CH][CH][C]1O |
| gibbs_energy_thermochem | -1898.377492 |
| thermal_correction_to_energy | 0.548499 |
| thermal_correction_to_enthalpy | 0.549443 |
| thermal_correction_to_gibbs_energy | 0.458926 |
