GENERAL INFO

Title: pyrifenox_E_CONF44_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/434383
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
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 1.730792
Cl2 C16 1.727886
O3 N4 1.359682
O3 C19 1.415386
N4 C7 1.270221
N5 C13 1.326348
N5 C18 1.326606
C6 H21 1.092629
C6 H20 1.089558
C6 C9 1.502793
C6 C7 1.509308
C7 C8 1.484600
C8 C10 1.390876
C8 C11 1.391457
C9 C13 1.390100
C9 C12 1.389722
C10 C14 1.385327
C11 C15 1.384101
C11 H22 1.081911
C12 H23 1.083944
C12 C17 1.384572
C13 H24 1.085966
C14 C16 1.384707
C14 H25 1.081178
C15 H26 1.080992
C15 C16 1.384867
C17 H27 1.081467
C17 C18 1.386615
C18 H28 1.084303
C19 H31 1.092587
C19 H30 1.088541
C19 H29 1.092551

Solvation input

CPCM Dielectric -0.01933736Eh

Parameters:
Epsilon 9.8629
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1645.86240406 Eh
Nuclear Repulsion 1629.26932205 Eh
Electronic Energy -3275.13172611 Eh
One Electron Energy -5494.44171539 Eh
Two Electron Energy 2219.30998928 Eh
Potential Energy -3287.31397282 Eh
Kinetic Energy 1641.45156876 Eh
Virial Ratio 2.00268716
Dispersion correction -0.016145616 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 21.74651 -20.33068 1.41583
y 7.07388 -6.99596 0.07792
z 9.07492 -7.76520 1.30973
μ [Debye] 4.90641

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1645.86240406 Eh
Final Single Point Energy -1645.87854968
CPCM Dielectric -0.01933736 Eh
Nuclear Repulsion 1629.26932205 Eh
Dispersion correction -0.016145616 Eh

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