GENERAL INFO

Title: aminopyralid_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377952
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H4Cl2N2O2
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C8 1.721326
Cl2 C11 1.727969
O3 H16 0.966163
O3 C12 1.326026
O4 C12 1.198846
N5 C9 1.328909
N5 C11 1.304978
N6 H14 1.003357
N6 C7 1.349756
N6 H15 1.002379
C7 C10 1.394610
C7 C8 1.411646
C8 C9 1.385948
C9 C12 1.500617
C10 C11 1.380961
C10 H13 1.081402

Total SCF energy

Value Units
Total Energy -1411.49011389 Eh
Nuclear Repulsion 870.51562726 Eh
Electronic Energy -2282.00574115 Eh
One Electron Energy -3670.13025996 Eh
Two Electron Energy 1388.12451881 Eh
Potential Energy -2819.80160667 Eh
Kinetic Energy 1408.31149277 Eh
Virial Ratio 2.00225704
Dispersion correction -0.005857885 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.49460 1.48604 -0.00856
y -4.13265 2.63899 -1.49366
z -0.25812 0.13588 -0.12224
μ [Debye] 3.80934

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1411.49011389 Eh
Final Single Point Energy -1411.49597178
Nuclear Repulsion 870.51562726 Eh
Dispersion correction -0.005857885 Eh

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