GENERAL INFO

Title: fluopicolide_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396905
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H8Cl3F3N2O
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 C12 1.723095
Cl2 C19 1.728176
Cl3 C20 1.730186
F4 C18 1.334200
F5 C18 1.338674
F6 C18 1.337198
O7 C16 1.217905
N8 C10 1.448106
N8 C16 1.340367
N8 H26 1.010367
N9 C17 1.320842
N9 C11 1.326379
C10 H25 1.090160
C10 H24 1.089813
C10 C11 1.506499
C11 C12 1.392117
C12 C15 1.382061
C13 C15 1.383713
C13 C17 1.389030
C13 C18 1.496733
C14 C16 1.503733
C14 C19 1.388801
C14 C20 1.388673
C15 H27 1.081585
C17 H28 1.084308
C19 C21 1.383843
C20 C22 1.383998
C21 H29 1.081275
C21 C23 1.385450
C22 H30 1.081179
C22 C23 1.385605
C23 H31 1.081559

Solvation input

CPCM Dielectric -0.02976429Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2403.35900241 Eh
Nuclear Repulsion 2508.24316601 Eh
Electronic Energy -4911.60216842 Eh
One Electron Energy -8299.90016570 Eh
Two Electron Energy 3388.29799728 Eh
Potential Energy -4800.91266752 Eh
Kinetic Energy 2397.55366511 Eh
Virial Ratio 2.00242136
Dispersion correction -0.021474647 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.35679 12.53142 1.17463
y -7.87905 7.30796 -0.57109
z 4.13095 -2.41446 1.71650
μ [Debye] 5.48244

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2403.35900241 Eh
Final Single Point Energy -2403.38047706
CPCM Dielectric -0.02976429 Eh
Nuclear Repulsion 2508.24316601 Eh
Dispersion correction -0.021474647 Eh

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