GENERAL INFO

Title: pyrifenox_E_CONF28_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/213115
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 1.727995
Cl2 C16 1.724567
O3 C19 1.410913
O3 N4 1.359848
N4 C7 1.269053
N5 C18 1.325152
N5 C13 1.323060
C6 C7 1.508264
C6 C9 1.506344
C6 H20 1.090747
C6 H21 1.088960
C7 C8 1.481509
C8 C11 1.391118
C8 C10 1.391108
C9 C13 1.393027
C9 C12 1.388609
C10 C14 1.385271
C11 C15 1.383921
C11 H22 1.081515
C12 C17 1.385258
C12 H23 1.083653
C13 H24 1.085392
C14 C16 1.385012
C14 H25 1.080544
C15 C16 1.385148
C15 H26 1.080650
C17 C18 1.386115
C17 H27 1.081431
C18 H28 1.084478
C19 H30 1.092159
C19 H29 1.092089
C19 H31 1.088323

Total SCF energy

Value Units
Total Energy -1645.84632407 Eh
Nuclear Repulsion 1606.88695293 Eh
Electronic Energy -3252.73327700 Eh
One Electron Energy -5448.98682524 Eh
Two Electron Energy 2196.25354824 Eh
Potential Energy -3287.32351726 Eh
Kinetic Energy 1641.47719319 Eh
Virial Ratio 2.00266171
Dispersion correction -0.015596437 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.57899 -18.73241 -0.15341
y 8.44915 -8.45221 -0.00306
z -12.19623 12.36573 0.16950
μ [Debye] 0.58116

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1645.84632407 Eh
Final Single Point Energy -1645.86192051
Nuclear Repulsion 1606.88695293 Eh
Dispersion correction -0.015596437 Eh

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