GENERAL INFO

Title: pyrifenox_Z_CONF33_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/212913
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 1.727734
Cl2 C16 1.724371
O3 C19 1.410479
O3 N4 1.356794
N4 C7 1.267032
N5 C18 1.325186
N5 C13 1.322563
C6 C7 1.505426
C6 C9 1.498594
C6 H20 1.095433
C6 H21 1.093580
C7 C8 1.483162
C8 C11 1.390469
C8 C10 1.389213
C9 C13 1.391144
C9 C12 1.386056
C10 C14 1.385752
C11 C15 1.383325
C11 H22 1.082059
C12 C17 1.385092
C12 H23 1.083553
C13 H24 1.086569
C14 C16 1.384209
C14 H25 1.080597
C15 C16 1.385933
C15 H26 1.080769
C17 C18 1.386037
C17 H27 1.081472
C18 H28 1.084567
C19 H31 1.092622
C19 H30 1.091876
C19 H29 1.088124

Total SCF energy

Value Units
Total Energy -1645.84416843 Eh
Nuclear Repulsion 1585.43246991 Eh
Electronic Energy -3231.27663833 Eh
One Electron Energy -5406.32602184 Eh
Two Electron Energy 2175.04938351 Eh
Potential Energy -3287.32915778 Eh
Kinetic Energy 1641.48498935 Eh
Virial Ratio 2.00265563
Dispersion correction -0.014657146 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.60778 -24.79429 -0.18651
y -3.12662 2.60598 -0.52064
z -8.23448 7.05330 -1.18118
μ [Debye] 3.31510

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1645.84416843 Eh
Final Single Point Energy -1645.85882557
Nuclear Repulsion 1585.43246991 Eh
Dispersion correction -0.014657146 Eh

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