GENERAL INFO

Title: pyrifenox_E_CONF44_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/213101
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 1.729945
Cl2 C16 1.724089
O3 C19 1.410112
O3 N4 1.358762
N4 C7 1.270010
N5 C13 1.323801
N5 C18 1.323598
C6 C7 1.510233
C6 C9 1.503273
C6 H21 1.091889
C6 H20 1.089139
C7 C8 1.483948
C8 C11 1.391292
C8 C10 1.390616
C9 C13 1.390792
C9 C12 1.389045
C10 C14 1.385257
C11 C15 1.382943
C11 H22 1.081373
C12 C17 1.383879
C12 H23 1.084120
C13 H24 1.086310
C14 C16 1.384095
C14 H25 1.080493
C15 C16 1.384918
C15 H26 1.080598
C17 C18 1.387516
C17 H27 1.081470
C18 H28 1.084443
C19 H29 1.092531
C19 H31 1.092126
C19 H30 1.088391

Total SCF energy

Value Units
Total Energy -1645.84516824 Eh
Nuclear Repulsion 1627.67059354 Eh
Electronic Energy -3273.51576178 Eh
One Electron Energy -5490.76003588 Eh
Two Electron Energy 2217.24427410 Eh
Potential Energy -3287.32572954 Eh
Kinetic Energy 1641.48056130 Eh
Virial Ratio 2.00265895
Dispersion correction -0.016013501 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.81139 -20.75583 1.05556
y 7.09009 -7.14731 -0.05723
z 8.99202 -8.09998 0.89204
μ [Debye] 3.51578

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1645.84516824 Eh
Final Single Point Energy -1645.86118174
Nuclear Repulsion 1627.67059354 Eh
Dispersion correction -0.016013501 Eh

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