GENERAL INFO

Title: pyrifenox_E_CONF54_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/213090
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 1.728139
Cl2 C16 1.724114
O3 C19 1.410383
O3 N4 1.359350
N4 C7 1.269720
N5 C18 1.324493
N5 C13 1.323146
C6 C7 1.510219
C6 C9 1.507236
C6 H21 1.090288
C6 H20 1.089679
C7 C8 1.479879
C8 C10 1.391886
C8 C11 1.391495
C9 C13 1.392743
C9 C12 1.388498
C10 C14 1.384679
C11 C15 1.383945
C11 H22 1.081421
C12 C17 1.384818
C12 H23 1.081788
C13 H24 1.086609
C14 C16 1.385074
C14 H25 1.080552
C15 C16 1.384990
C15 H26 1.080620
C17 C18 1.386298
C17 H27 1.081490
C18 H28 1.084502
C19 H29 1.092169
C19 H30 1.092096
C19 H31 1.088429

Total SCF energy

Value Units
Total Energy -1645.84651951 Eh
Nuclear Repulsion 1598.97684379 Eh
Electronic Energy -3244.82336330 Eh
One Electron Energy -5433.28858878 Eh
Two Electron Energy 2188.46522548 Eh
Potential Energy -3287.32467151 Eh
Kinetic Energy 1641.47815200 Eh
Virial Ratio 2.00266124
Dispersion correction -0.015349527 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.65583 -22.49484 1.16099
y 10.71678 -10.81305 -0.09627
z -10.61893 10.50557 -0.11336
μ [Debye] 2.97511

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1645.84651951 Eh
Final Single Point Energy -1645.86186904
Nuclear Repulsion 1598.97684379 Eh
Dispersion correction -0.015349527 Eh

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