GENERAL INFO

Title: fludioxonil_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397475
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H6F2N2O2
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
F1 C12 1.334590
F2 C12 1.333662
O3 C12 1.368767
O3 C8 1.367837
O4 C12 1.369375
O4 C10 1.370128
N5 C17 1.344180
N5 H24 1.008871
N5 C15 1.359188
N6 C18 1.153438
C7 C11 1.405308
C7 C8 1.376729
C7 C9 1.458983
C8 C10 1.376339
C9 C14 1.432037
C9 C15 1.370880
C10 C13 1.369957
C11 H19 1.082236
C11 C16 1.385771
C13 C16 1.397894
C13 H20 1.081061
C14 C18 1.410497
C14 C17 1.379160
C15 H21 1.077590
C16 H22 1.081567
C17 H23 1.077295

Solvation input

CPCM Dielectric -0.03127046Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -920.62965658 Eh
Nuclear Repulsion 1292.40620894 Eh
Electronic Energy -2213.03586551 Eh
One Electron Energy -3825.62162029 Eh
Two Electron Energy 1612.58575477 Eh
Potential Energy -1837.78587954 Eh
Kinetic Energy 917.15622296 Eh
Virial Ratio 2.00378718
Dispersion correction -0.009861838 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.61627 -11.91403 2.70224
y -7.23199 6.60105 -0.63093
z -10.07185 6.62239 -3.44946
μ [Debye] 11.25272

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -920.62965658 Eh
Final Single Point Energy -920.63951842
CPCM Dielectric -0.03127046 Eh
Nuclear Repulsion 1292.40620894 Eh
Dispersion correction -0.009861838 Eh

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