GENERAL INFO

Title: pyrifenox_E_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/213126
Program: Orca 4.2.1 - RELEASE
Author: Pla Terrada, Paula
Formula: C14H12Cl2N2O
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 C10 1.724057
Cl2 C16 1.724588
O3 C19 1.410888
O3 N4 1.358141
N4 C7 1.268008
N5 C18 1.323673
N5 C13 1.323314
C6 C7 1.507373
C6 C9 1.504258
C6 H20 1.094458
C6 H21 1.089025
C7 C8 1.482384
C8 C10 1.392165
C8 C11 1.391600
C9 C13 1.390041
C9 C12 1.389406
C10 C14 1.386673
C11 C15 1.382735
C11 H22 1.082816
C12 C17 1.383522
C12 H23 1.083370
C13 H24 1.086547
C14 C16 1.383499
C14 H25 1.080505
C15 C16 1.385198
C15 H26 1.080574
C17 C18 1.387458
C17 H27 1.081339
C18 H28 1.084411
C19 H29 1.092242
C19 H31 1.092116
C19 H30 1.088372

Total SCF energy

Value Units
Total Energy -1645.84350655 Eh
Nuclear Repulsion 1635.36462355 Eh
Electronic Energy -3281.20813010 Eh
One Electron Energy -5506.29398927 Eh
Two Electron Energy 2225.08585917 Eh
Potential Energy -3287.32769343 Eh
Kinetic Energy 1641.48418688 Eh
Virial Ratio 2.00265572
Dispersion correction -0.016178888 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.55251 -19.53637 1.01615
y 5.32862 -5.65248 -0.32385
z 6.65300 -6.51001 0.14299
μ [Debye] 2.73510

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1645.84350655 Eh
Final Single Point Energy -1645.85968544
Nuclear Repulsion 1635.36462355 Eh
Dispersion correction -0.016178888 Eh

Report data Creative Commons License
This HTML file Creative Commons License