GENERAL INFO

Title: pyrifenox_Z_CONF30_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/212915
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 1.728632
Cl2 C16 1.724356
O3 C19 1.410692
O3 N4 1.356953
N4 C7 1.267033
N5 C13 1.324291
N5 C18 1.323139
C6 C7 1.505089
C6 C9 1.498315
C6 H21 1.095716
C6 H20 1.094129
C7 C8 1.482387
C8 C11 1.390045
C8 C10 1.388974
C9 C12 1.388873
C9 C13 1.388454
C10 C14 1.385389
C11 C15 1.383332
C11 H22 1.082005
C12 C17 1.382806
C12 H23 1.083521
C13 H24 1.086405
C14 C16 1.384367
C14 H25 1.080546
C15 C16 1.385901
C15 H26 1.080522
C17 C18 1.388015
C17 H27 1.081453
C18 H28 1.084464
C19 H31 1.092688
C19 H29 1.092483
C19 H30 1.088681

Total SCF energy

Value Units
Total Energy -1645.84451457 Eh
Nuclear Repulsion 1585.68160673 Eh
Electronic Energy -3231.52612130 Eh
One Electron Energy -5406.74025253 Eh
Two Electron Energy 2175.21413124 Eh
Potential Energy -3287.33156334 Eh
Kinetic Energy 1641.48704877 Eh
Virial Ratio 2.00265458
Dispersion correction -0.014708868 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.25131 -23.67521 -0.42390
y -1.69535 1.32750 -0.36785
z 7.55399 -7.80675 -0.25276
μ [Debye] 1.56458

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1645.84451457 Eh
Final Single Point Energy -1645.85922344
Nuclear Repulsion 1585.68160673 Eh
Dispersion correction -0.014708868 Eh

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