GENERAL INFO

Title: Ethiprole_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352420
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H9Cl2F3N4OS
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 C16 1.715808
Cl2 C17 1.715343
S3 O7 1.513509
S3 C13 1.755973
S3 C19 1.817304
F4 C23 1.333248
F5 C23 1.337105
F6 C23 1.334858
N8 N9 1.343709
N8 C14 1.405632
N8 C12 1.360418
N9 C15 1.309885
N10 H29 1.007889
N10 C12 1.339687
N10 H30 1.007907
N11 C24 1.150132
C12 C13 1.388496
C13 C15 1.408820
C14 C16 1.390942
C14 C17 1.389662
C15 C24 1.420483
C16 C20 1.382718
C17 C21 1.384782
C18 C23 1.504507
C18 C21 1.386283
C18 C20 1.387902
C19 C22 1.515549
C19 H25 1.092161
C19 H26 1.091613
C20 H27 1.081492
C21 H28 1.081155
C22 H32 1.089954
C22 H31 1.090953
C22 H33 1.089369

Solvation input

CPCM Dielectric -0.03542860Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2413.28583943 Eh
Nuclear Repulsion 2571.81928176 Eh
Electronic Energy -4985.10512118 Eh
One Electron Energy -8435.41057920 Eh
Two Electron Energy 3450.30545802 Eh
Potential Energy -4820.37863553 Eh
Kinetic Energy 2407.09279610 Eh
Virial Ratio 2.00257283
Dispersion correction -0.018981750 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 39.40329 -41.13868 -1.73539
y -0.46271 0.52782 0.06511
z 12.71729 -9.98815 2.72914
μ [Debye] 8.22225

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2413.28583943 Eh
Final Single Point Energy -2413.30482118
CPCM Dielectric -0.0354286 Eh
Nuclear Repulsion 2571.81928176 Eh
Dispersion correction -0.018981750 Eh

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