| temp | 298.15 |
| method | RHF |
| smiles | Cc1cccc2n1cc([nH+]2)CNC(=O)[C@H]3CN(CC34CC[NH2+]CC4)C(=O)c5cc(oc5C(F)(F)F)C |
| mol_mass | 505.23007 |
| pressure | 1 |
| basis_set | 6-31G(d) |
| homo_lumo | 10.11221 |
| basis_count | 600 |
| energy_zpve | 0.588222 |
| final_inchi | InChI=1/C25H30F3N5O3/c1-15-4-3-5-20-31-17(12-33(15)20)11-30-22(34)19-13-32(14-24(19)6-8-29-9-7-24)23(35)18-10-16(2)36-21(18)25(26,27)28/h3-5,10,12,19,31H,6-9,11,13-14,29H2,1-2H3,(H,30,34)/t19-/m1/s1/f/h30H |
| num_occ_orb | 132 |
| energy_at_0k | -1758.330487 |
| input_smiles | Cc1cc(c(o1)C(F)(F)F)C(=O)N1C[C@@H](C2(C1)CC[NH2+]CC2)C(=O)NCc1[nH+]c2n(c1)c(C)ccc2 |
| num_orbitals | 600 |
| num_virt_orb | 468 |
| final_std_inchi | InChI=1S/C25H30F3N5O3/c1-15-4-3-5-20-31-17(12-33(15)20)11-30-22(34)19-13-32(14-24(19)6-8-29-9-7-24)23(35)18-10-16(2)36-21(18)25(26,27)28/h3-5,10,12,19,31H,6-9,11,13-14,29H2,1-2H3,(H,30,34)/t19-/m1/s1 |
| energy_thermochem | -1758.300041 |
| entropy_thermochem | 3.218078D-04 |
| num_imaginary_freq | 0 |
| enthalpy_thermochem | -1758.299097 |
| final_std_inchi_key | InChIKey=QXOBSZRONQDBAC-LJQANCHMSA-N |
| final_isomeric_smiles | Cc1oc(c(c1)C(=O)N2C[C@H](C(=O)NCC3=CN4[C]([CH][CH]C=C4C)N3)C5(CC[NH2]CC5)C2)C(F)(F)F |
| final_canonical_smiles | CC1=[CH][C](=C(O1)C(F)(F)F)C(=O)N1C[C@@H](C2(C1)CC[NH2]CC2)C(=O)NCC1=CN2[C]([CH][CH][CH]=C2C)N1 |
| gibbs_energy_thermochem | -1758.395044 |
| thermal_correction_to_energy | 0.618668 |
| thermal_correction_to_enthalpy | 0.619612 |
| thermal_correction_to_gibbs_energy | 0.523665 |
