| temp | 298.15 |
| method | RHF |
| smiles | CCCCn1c(c(c(=O)[nH]c1=O)N(CCOC)C(=O)CCNC(=O)NC23CC4CC(C2)CC(C4)C3)N |
| mol_mass | 504.30602 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 12.75006 |
| basis_count | 620 |
| energy_zpve | 0.71136 |
| final_inchi | InChI=1/C25H42N6O5/c1-3-4-7-31-21(26)20(22(33)28-24(31)35)30(8-9-36-2)19(32)5-6-27-23(34)29-25-13-16-10-17(14-25)12-18(11-16)15-25/h16-18,20-21H,3-15,26H2,1-2H3,(H2,27,29,34)(H,28,33,35)/t16-,17+,18-,20-,21+,25-/m0/s1/f/h27-29H |
| num_occ_orb | 136 |
| energy_at_0k | -1670.407237 |
| input_smiles | COCCN(c1c(=O)[nH]c(=O)n(c1N)CCCC)C(=O)CCNC(=O)NC12CC3CC(C2)CC(C1)C3 |
| num_orbitals | 620 |
| num_virt_orb | 484 |
| final_std_inchi | InChI=1S/C25H42N6O5/c1-3-4-7-31-21(26)20(22(33)28-24(31)35)30(8-9-36-2)19(32)5-6-27-23(34)29-25-13-16-10-17(14-25)12-18(11-16)15-25/h16-18,20-21H,3-15,26H2,1-2H3,(H2,27,29,34)(H,28,33,35)/t16-,17+,18-,20-,21+,25-/m0/s1 |
| energy_thermochem | -1670.373726 |
| entropy_thermochem | 3.495120D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1670.372782 |
| final_std_inchi_key | InChIKey=DGDBJXBNXIOVRX-URLCEENWSA-N |
| final_isomeric_smiles | CCCCN1[C@@H](N)[C@H](N(CCOC)C(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)C(=O)NC1=O |
| final_canonical_smiles | COCCN([C@@H]1C(=O)NC(=O)N([C@H]1N)CCCC)C(=O)CCNC(=O)N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3 |
| gibbs_energy_thermochem | -1670.476989 |
| thermal_correction_to_energy | 0.74487 |
| thermal_correction_to_enthalpy | 0.745815 |
| thermal_correction_to_gibbs_energy | 0.641607 |
