GENERAL INFO

Title: pyrifenox_Z_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/212922
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 1.727323
Cl2 C16 1.724627
O3 C19 1.409026
O3 N4 1.358271
N4 C7 1.268105
N5 C13 1.324529
N5 C18 1.323261
C6 C9 1.504994
C6 C7 1.501942
C6 H21 1.092983
C6 H20 1.091036
C7 C8 1.482161
C8 C11 1.390042
C8 C10 1.388563
C9 C13 1.390114
C9 C12 1.389669
C10 C14 1.385281
C11 C15 1.383610
C11 H22 1.081682
C12 C17 1.383705
C12 H23 1.083869
C13 H24 1.086108
C14 C16 1.384485
C14 H25 1.080534
C15 C16 1.385652
C15 H26 1.080518
C17 C18 1.388191
C17 H27 1.081444
C18 H28 1.084509
C19 H31 1.092896
C19 H29 1.092564
C19 H30 1.088315

Total SCF energy

Value Units
Total Energy -1645.84637105 Eh
Nuclear Repulsion 1618.26482901 Eh
Electronic Energy -3264.11120006 Eh
One Electron Energy -5471.89872685 Eh
Two Electron Energy 2207.78752679 Eh
Potential Energy -3287.33772397 Eh
Kinetic Energy 1641.49135292 Eh
Virial Ratio 2.00265309
Dispersion correction -0.015740498 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.89603 -21.22286 0.67318
y -3.87517 3.14655 -0.72861
z 8.91326 -8.35332 0.55993
μ [Debye] 2.89539

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1645.84637105 Eh
Final Single Point Energy -1645.86211155
Nuclear Repulsion 1618.26482901 Eh
Dispersion correction -0.015740498 Eh

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