| temp | 298.15 |
| method | RHF |
| smiles | Cc1c(c(no1)c2c(cccc2Cl)F)C(=O)N3C[C@H](C4(C3)CC[NH2+]CC4)C(=O)NCCCO |
| mol_mass | 479.18614 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 11.67332 |
| basis_count | 557 |
| energy_zpve | 0.55383 |
| final_inchi | InChI=1/C23H29ClFN4O4/c1-14-18(20(28-33-14)19-16(24)4-2-5-17(19)25)22(32)29-12-15(21(31)27-8-3-11-30)23(13-29)6-9-26-10-7-23/h2,4-5,15,30H,3,6-13,26H2,1H3,(H,27,31)/t15-/m0/s1/f/h27H |
| num_occ_orb | 126 |
| energy_at_0k | -1963.229761 |
| input_smiles | OCCCNC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1c(C)onc1c1c(F)cccc1Cl |
| num_orbitals | 557 |
| num_virt_orb | 431 |
| final_std_inchi | InChI=1S/C23H29ClFN4O4/c1-14-18(20(28-33-14)19-16(24)4-2-5-17(19)25)22(32)29-12-15(21(31)27-8-3-11-30)23(13-29)6-9-26-10-7-23/h2,4-5,15,30H,3,6-13,26H2,1H3,(H,27,31)/t15-/m0/s1 |
| energy_thermochem | -1963.199995 |
| entropy_thermochem | 3.222606D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1963.19905 |
| final_std_inchi_key | InChIKey=FKINPINCRBXOFE-HNNXBMFYSA-N |
| final_isomeric_smiles | C[C]1ON=C([C]2[C](F)[CH][CH][CH][C]2Cl)[C]1C(=O)N3C[C@@H](C(=O)NCCCO)C4(CC[NH2]CC4)C3 |
| final_canonical_smiles | OCCC[NH][C](=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[C](C)ON=[C]1[C]1[C]([CH][CH][CH][C]1Cl)F |
| gibbs_energy_thermochem | -1963.295132 |
| thermal_correction_to_energy | 0.583596 |
| thermal_correction_to_enthalpy | 0.58454 |
| thermal_correction_to_gibbs_energy | 0.488458 |
