GENERAL INFO

Title: Silafluofen_CONF219_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/463610
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
Formula: C25H29FO2Si
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
Si1 C8 1.883436
Si1 C9 1.883390
Si1 C7 1.886385
Si1 C5 1.889906
F2 C21 1.340421
O3 C22 1.422723
O3 C16 1.346882
O4 C24 1.370187
O4 C19 1.362422
C5 H30 1.094850
C5 C6 1.528428
C5 H31 1.096416
C6 H33 1.094523
C6 H32 1.093836
C6 C10 1.531886
C7 C12 1.394482
C7 C11 1.399750
C8 H36 1.091918
C8 H34 1.092324
C8 H35 1.092575
C9 H38 1.092104
C9 H39 1.092572
C9 H37 1.092365
C10 H41 1.094038
C10 H40 1.092624
C10 C13 1.502824
C11 H42 1.084735
C11 C14 1.383370
C12 H43 1.084477
C12 C15 1.389672
C13 C17 1.393333
C13 C18 1.390150
C14 C16 1.396391
C14 H44 1.083635
C15 C16 1.392707
C15 H45 1.081662
C17 H46 1.084686
C17 C19 1.384626
C18 H47 1.082862
C18 C20 1.389127
C19 C21 1.388582
C20 H48 1.082558
C20 C21 1.377619
C22 H50 1.090346
C22 H49 1.093884
C22 C23 1.513987
C23 H52 1.090603
C23 H51 1.090254
C23 H53 1.090995
C24 C26 1.388243
C24 C25 1.390205
C25 C27 1.388156
C25 H54 1.082574
C26 H55 1.082932
C26 C28 1.387561
C27 C29 1.388156
C27 H56 1.082437
C28 C29 1.388206
C28 H57 1.082510
C29 H58 1.081702

Solvation input

CPCM Dielectric -0.02404604Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Si 2.4700
F 1.7300
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1510.06896494 Eh
Nuclear Repulsion 2915.26630229 Eh
Electronic Energy -4425.33526722 Eh
One Electron Energy -7860.61042436 Eh
Two Electron Energy 3435.27515714 Eh
Potential Energy -3013.97065943 Eh
Kinetic Energy 1503.90169449 Eh
Virial Ratio 2.00410085
Dispersion correction -0.032353499 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.42843 17.66769 -0.76075
y 31.61243 -30.67763 0.93480
z -3.68843 2.89485 -0.79358
μ [Debye] 3.66790

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06896494 Eh
Final Single Point Energy -1510.10131843
CPCM Dielectric -0.02404604 Eh
Nuclear Repulsion 2915.26630229 Eh
Dispersion correction -0.032353499 Eh

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