GENERAL INFO

Title: pyrifenox_E_CONF29_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/213114
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 1.727929
Cl2 C16 1.724506
O3 C19 1.410521
O3 N4 1.359867
N4 C7 1.269161
N5 C18 1.325110
N5 C13 1.323168
C6 C7 1.508249
C6 C9 1.506290
C6 H20 1.090731
C6 H21 1.088956
C7 C8 1.481413
C8 C11 1.391190
C8 C10 1.391185
C9 C13 1.393057
C9 C12 1.388622
C10 C14 1.385237
C11 C15 1.383909
C11 H22 1.081517
C12 C17 1.385210
C12 H23 1.083676
C13 H24 1.085337
C14 C16 1.384989
C14 H25 1.080561
C15 C16 1.385173
C15 H26 1.080670
C17 C18 1.386120
C17 H27 1.081409
C18 H28 1.084463
C19 H30 1.092197
C19 H29 1.092186
C19 H31 1.088392

Total SCF energy

Value Units
Total Energy -1645.84631171 Eh
Nuclear Repulsion 1606.88210300 Eh
Electronic Energy -3252.72841471 Eh
One Electron Energy -5448.97653336 Eh
Two Electron Energy 2196.24811865 Eh
Potential Energy -3287.32375353 Eh
Kinetic Energy 1641.47744182 Eh
Virial Ratio 2.00266155
Dispersion correction -0.015599122 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.74625 -18.90190 -0.15564
y 8.63707 -8.64125 -0.00418
z -11.85194 12.02239 0.17045
μ [Debye] 0.58680

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1645.84631171 Eh
Final Single Point Energy -1645.86191083
Nuclear Repulsion 1606.882103 Eh
Dispersion correction -0.015599122 Eh

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