GENERAL INFO

Title: fluopicolide_CONF29_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396863
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 1.725697
Cl2 C19 1.729046
Cl3 C20 1.731024
F4 C18 1.335502
F5 C18 1.339098
F6 C18 1.335808
O7 C16 1.220276
N8 H26 1.009818
N8 C16 1.338253
N8 C10 1.447409
N9 C17 1.319631
N9 C11 1.329001
C10 C11 1.507253
C10 H24 1.089081
C10 H25 1.085681
C11 C12 1.391418
C12 C15 1.384501
C13 C15 1.383282
C13 C17 1.388302
C13 C18 1.496205
C14 C16 1.501140
C14 C19 1.388167
C14 C20 1.389612
C15 H27 1.081966
C17 H28 1.082999
C19 C21 1.384641
C20 C22 1.384108
C21 H29 1.080973
C21 C23 1.386032
C22 H30 1.080953
C22 C23 1.385953
C23 H31 1.081196

Solvation input

CPCM Dielectric -0.03455170Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2403.35442666 Eh
Nuclear Repulsion 2390.69292239 Eh
Electronic Energy -4794.04734905 Eh
One Electron Energy -8065.59302761 Eh
Two Electron Energy 3271.54567856 Eh
Potential Energy -4800.89454674 Eh
Kinetic Energy 2397.54012008 Eh
Virial Ratio 2.00242511
Dispersion correction -0.017904173 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.05646 16.45533 -0.60113
y -7.46371 5.71240 -1.75131
z 0.24194 1.04617 1.28812
μ [Debye] 5.73325

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2403.35442666 Eh
Final Single Point Energy -2403.37233083
CPCM Dielectric -0.0345517 Eh
Nuclear Repulsion 2390.69292239 Eh
Dispersion correction -0.017904173 Eh

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