GENERAL INFO

Title: pyrifenox_Z_CONF52_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/212816
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 1.726251
Cl2 C16 1.727885
O3 C19 1.414836
O3 N4 1.362346
N4 C7 1.270979
N5 C18 1.328637
N5 C13 1.327783
C6 C7 1.501106
C6 C9 1.497065
C6 H21 1.094587
C6 H20 1.094306
C7 C8 1.480973
C8 C10 1.390863
C8 C11 1.390030
C9 C13 1.388612
C9 C12 1.388459
C10 C14 1.384810
C11 C15 1.385123
C11 H22 1.082291
C12 C17 1.385025
C12 H23 1.083196
C13 H24 1.085408
C14 C16 1.385475
C14 H25 1.080861
C15 C16 1.384753
C15 H26 1.080635
C17 C18 1.385657
C17 H27 1.081159
C18 H28 1.083469
C19 H31 1.092363
C19 H29 1.092066
C19 H30 1.088385

Solvation input

CPCM Dielectric -0.02528611Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1645.85602964 Eh
Nuclear Repulsion 1587.48528477 Eh
Electronic Energy -3233.34131442 Eh
One Electron Energy -5411.07771654 Eh
Two Electron Energy 2177.73640212 Eh
Potential Energy -3287.31744931 Eh
Kinetic Energy 1641.46141966 Eh
Virial Ratio 2.00267725
Dispersion correction -0.014538389 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.18519 -24.57559 -0.39041
y 0.49920 -0.87913 -0.37993
z 7.91581 -6.11051 1.80530
μ [Debye] 4.79307

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1645.85602964 Eh
Final Single Point Energy -1645.87056803
CPCM Dielectric -0.02528611 Eh
Nuclear Repulsion 1587.48528477 Eh
Dispersion correction -0.014538389 Eh

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