GENERAL INFO

Title: fludioxonil_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397476
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 1.335345
F2 C12 1.335368
O3 C8 1.372176
O3 C12 1.368872
O4 C10 1.370495
O4 C12 1.365945
N5 H24 1.009046
N5 C15 1.356366
N5 C17 1.341473
N6 C18 1.153698
C7 C9 1.460715
C7 C11 1.407871
C7 C8 1.383735
C8 C10 1.376025
C9 C15 1.377709
C9 C14 1.438705
C10 C13 1.369443
C11 H19 1.079421
C11 C16 1.385326
C13 H20 1.081001
C13 C16 1.395153
C14 C18 1.410498
C14 C17 1.378184
C15 H21 1.075532
C16 H22 1.081506
C17 H23 1.077270

Solvation input

CPCM Dielectric -0.02574968Eh

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 -920.62973405 Eh
Nuclear Repulsion 1266.85411841 Eh
Electronic Energy -2187.48385245 Eh
One Electron Energy -3773.41851635 Eh
Two Electron Energy 1585.93466390 Eh
Potential Energy -1837.75998545 Eh
Kinetic Energy 917.13025140 Eh
Virial Ratio 2.00381569
Dispersion correction -0.009262485 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.32471 -13.43689 -0.11217
y -3.39659 5.62469 2.22809
z 0.01976 -0.01287 0.00689
μ [Debye] 5.67057

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -920.62973405 Eh
Final Single Point Energy -920.63899653
CPCM Dielectric -0.02574968 Eh
Nuclear Repulsion 1266.85411841 Eh
Dispersion correction -0.009262485 Eh

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