GENERAL INFO

Title: fenpiclonil_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397481
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H6Cl2N2
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 C9 1.721359
Cl2 C12 1.723063
N3 C11 1.344475
N3 C8 1.360274
N3 H19 1.008704
N4 C15 1.153515
C5 C7 1.430919
C5 C8 1.369481
C5 C6 1.466283
C6 C10 1.393708
C6 C9 1.397648
C7 C11 1.378898
C7 C15 1.410017
C8 H16 1.077624
C9 C12 1.391816
C10 H17 1.081928
C10 C13 1.384237
C11 H18 1.077382
C12 C14 1.385649
C13 H20 1.081542
C13 C14 1.384131
C14 H21 1.081485

Solvation input

CPCM Dielectric -0.02920709Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1452.74401273 Eh
Nuclear Repulsion 1113.48845986 Eh
Electronic Energy -2566.23247258 Eh
One Electron Energy -4204.63122774 Eh
Two Electron Energy 1638.39875516 Eh
Potential Energy -2901.91812080 Eh
Kinetic Energy 1449.17410808 Eh
Virial Ratio 2.00246341
Dispersion correction -0.009409470 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.32852 8.90820 -1.42033
y 1.28331 -2.69399 -1.41068
z -14.10137 10.38598 -3.71540
μ [Debye] 10.72732

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.74401273 Eh
Final Single Point Energy -1452.7534222
CPCM Dielectric -0.02920709 Eh
Nuclear Repulsion 1113.48845986 Eh
Dispersion correction -0.009409470 Eh

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