GENERAL INFO

Title: pyrifenox_E_CONF59_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/213085
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 1.728065
Cl2 C16 1.724239
O3 C19 1.410388
O3 N4 1.359148
N4 C7 1.269788
N5 C18 1.324886
N5 C13 1.323319
C6 C7 1.510065
C6 C9 1.507352
C6 H21 1.090375
C6 H20 1.089955
C7 C8 1.480076
C8 C10 1.391920
C8 C11 1.391460
C9 C13 1.393317
C9 C12 1.388951
C10 C14 1.384714
C11 C15 1.384124
C11 H22 1.081489
C12 C17 1.384963
C12 H23 1.082123
C13 H24 1.086946
C14 C16 1.385234
C14 H25 1.080610
C15 C16 1.385016
C15 H26 1.080674
C17 C18 1.386796
C17 H27 1.081744
C18 H28 1.084529
C19 H29 1.092144
C19 H30 1.092098
C19 H31 1.088508

Total SCF energy

Value Units
Total Energy -1645.84653871 Eh
Nuclear Repulsion 1598.36002466 Eh
Electronic Energy -3244.20656338 Eh
One Electron Energy -5432.05706598 Eh
Two Electron Energy 2187.85050260 Eh
Potential Energy -3287.31523746 Eh
Kinetic Energy 1641.46869874 Eh
Virial Ratio 2.00266703
Dispersion correction -0.015337873 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.72897 -22.56690 1.16207
y 10.89970 -10.99184 -0.09214
z -10.19878 10.11232 -0.08646
μ [Debye] 2.97115

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1645.84653871 Eh
Final Single Point Energy -1645.86187659
Nuclear Repulsion 1598.36002466 Eh
Dispersion correction -0.015337873 Eh

Report data Creative Commons License
This HTML file Creative Commons License