GENERAL INFO

Title: pyrifenox_Z_CONF38_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/212911
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 1.727498
Cl2 C16 1.724834
O3 C19 1.410487
O3 N4 1.356560
N4 C7 1.266614
N5 C13 1.324597
N5 C18 1.322994
C6 C7 1.503873
C6 C9 1.498476
C6 H21 1.095435
C6 H20 1.094949
C7 C8 1.483074
C8 C11 1.389570
C8 C10 1.388900
C9 C12 1.388972
C9 C13 1.388469
C10 C14 1.385251
C11 C15 1.383895
C11 H22 1.082284
C12 C17 1.382744
C12 H23 1.083499
C13 H24 1.086555
C14 C16 1.384592
C14 H25 1.080586
C15 C16 1.385702
C15 H26 1.080671
C17 C18 1.388265
C17 H27 1.081452
C18 H28 1.084585
C19 H31 1.092450
C19 H30 1.092348
C19 H29 1.088318

Total SCF energy

Value Units
Total Energy -1645.84461062 Eh
Nuclear Repulsion 1584.82993845 Eh
Electronic Energy -3230.67454907 Eh
One Electron Energy -5405.04684236 Eh
Two Electron Energy 2174.37229329 Eh
Potential Energy -3287.33072365 Eh
Kinetic Energy 1641.48611303 Eh
Virial Ratio 2.00265521
Dispersion correction -0.014685109 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.36430 -23.72700 -0.36270
y -0.73456 0.37270 -0.36185
z 7.44648 -7.72759 -0.28111
μ [Debye] 1.48540

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1645.84461062 Eh
Final Single Point Energy -1645.85929573
Nuclear Repulsion 1584.82993845 Eh
Dispersion correction -0.014685109 Eh

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