GENERAL INFO

Title: fluopicolide_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396902
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 1.720548
Cl2 C19 1.730290
Cl3 C20 1.729200
F4 C18 1.336110
F5 C18 1.335305
F6 C18 1.339016
O7 C16 1.216370
N8 C16 1.339731
N8 H26 1.010296
N8 C10 1.445290
N9 C17 1.322008
N9 C11 1.326826
C10 H25 1.090239
C10 C11 1.506320
C10 H24 1.088205
C11 C12 1.393943
C12 C15 1.382207
C13 C18 1.496218
C13 C17 1.387385
C13 C15 1.384524
C14 C20 1.390974
C14 C16 1.504794
C14 C19 1.390543
C15 H27 1.081916
C17 H28 1.083842
C19 C21 1.385261
C20 C22 1.384332
C21 C23 1.384828
C21 H29 1.081228
C22 C23 1.385921
C22 H30 1.081180
C23 H31 1.081618

Solvation input

CPCM Dielectric -0.02869094Eh

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 -2403.36176933 Eh
Nuclear Repulsion 2363.67632688 Eh
Electronic Energy -4767.03809621 Eh
One Electron Energy -8011.01169531 Eh
Two Electron Energy 3243.97359911 Eh
Potential Energy -4800.89936693 Eh
Kinetic Energy 2397.53759760 Eh
Virial Ratio 2.00242923
Dispersion correction -0.017191506 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.53160 15.96432 0.43272
y -3.56629 2.59666 -0.96963
z -9.03375 7.31469 -1.71906
μ [Debye] 5.13581

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2403.36176933 Eh
Final Single Point Energy -2403.37896083
CPCM Dielectric -0.02869094 Eh
Nuclear Repulsion 2363.67632688 Eh
Dispersion correction -0.017191506 Eh

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