GENERAL INFO

Title: fluopicolide_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396898
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 1.725769
Cl2 C19 1.729095
Cl3 C20 1.729087
F4 C18 1.334672
F5 C18 1.337581
F6 C18 1.337834
O7 C16 1.217834
N8 H26 1.008434
N8 C16 1.338106
N8 C10 1.442234
N9 C17 1.317364
N9 C11 1.328784
C10 C11 1.508309
C10 H25 1.087592
C10 H24 1.090243
C11 C12 1.390440
C12 C15 1.385796
C13 C15 1.381204
C13 C18 1.496318
C13 C17 1.390825
C14 C19 1.388544
C14 C16 1.502406
C14 C20 1.389355
C15 H27 1.081524
C17 H28 1.084866
C19 C21 1.385150
C20 C22 1.384266
C21 H29 1.081388
C21 C23 1.385629
C22 H30 1.081235
C22 C23 1.386126
C23 H31 1.081651

Solvation input

CPCM Dielectric -0.02938262Eh

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 -2403.36336202 Eh
Nuclear Repulsion 2368.69476799 Eh
Electronic Energy -4772.05813001 Eh
One Electron Energy -8021.82777358 Eh
Two Electron Energy 3249.76964357 Eh
Potential Energy -4800.90494069 Eh
Kinetic Energy 2397.54157867 Eh
Virial Ratio 2.00242823
Dispersion correction -0.017372693 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.57641 17.35249 -1.22392
y -7.63843 6.45644 -1.18199
z 0.07901 1.31925 1.39826
μ [Debye] 5.59786

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2403.36336202 Eh
Final Single Point Energy -2403.38073472
CPCM Dielectric -0.02938262 Eh
Nuclear Repulsion 2368.69476799 Eh
Dispersion correction -0.017372693 Eh

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