GENERAL INFO

Title: pyrifenox_Z_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/212927
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 1.727225
Cl2 C16 1.724595
O3 C19 1.409324
O3 N4 1.357739
N4 C7 1.268285
N5 C13 1.324235
N5 C18 1.323331
C6 C9 1.504532
C6 C7 1.501922
C6 H21 1.093062
C6 H20 1.091088
C7 C8 1.482742
C8 C11 1.390259
C8 C10 1.388508
C9 C13 1.390186
C9 C12 1.389634
C10 C14 1.385534
C11 C15 1.383289
C11 H22 1.081745
C12 C17 1.383754
C12 H23 1.084041
C13 H24 1.086250
C14 C16 1.384301
C14 H25 1.080514
C15 C16 1.385614
C15 H26 1.080568
C17 C18 1.388199
C17 H27 1.081493
C18 H28 1.084465
C19 H29 1.092856
C19 H30 1.092462
C19 H31 1.088319

Total SCF energy

Value Units
Total Energy -1645.84639146 Eh
Nuclear Repulsion 1621.25772080 Eh
Electronic Energy -3267.10411226 Eh
One Electron Energy -5477.88768572 Eh
Two Electron Energy 2210.78357346 Eh
Potential Energy -3287.33831315 Eh
Kinetic Energy 1641.49192168 Eh
Virial Ratio 2.00265275
Dispersion correction -0.015822081 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.46401 -19.88160 0.58241
y -4.22866 3.50175 -0.72691
z 11.12149 -10.42761 0.69388
μ [Debye] 2.95230

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1645.84639146 Eh
Final Single Point Energy -1645.86221354
Nuclear Repulsion 1621.2577208 Eh
Dispersion correction -0.015822081 Eh

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