GENERAL INFO

Title: Silafluofen_CONF1082_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408792
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
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 C7 1.882566
Si1 C5 1.889516
Si1 C9 1.882336
Si1 C8 1.883232
F2 C21 1.340824
O3 C16 1.345684
O3 C22 1.421462
O4 C19 1.360877
O4 C24 1.367657
C5 C6 1.526151
C5 H31 1.095873
C5 H30 1.096433
C6 H32 1.093856
C6 C10 1.533356
C6 H33 1.094729
C7 C12 1.398804
C7 C11 1.394879
C8 H36 1.092133
C8 H34 1.092700
C8 H35 1.092257
C9 H37 1.092627
C9 H38 1.092076
C9 H39 1.091800
C10 H40 1.093197
C10 C13 1.502438
C10 H41 1.093070
C11 H42 1.085292
C11 C14 1.389615
C12 C15 1.383379
C12 H43 1.084175
C13 C18 1.393068
C13 C17 1.391916
C14 H44 1.081836
C14 C16 1.393486
C15 H45 1.083662
C15 C16 1.395746
C17 H46 1.083778
C17 C19 1.388584
C18 C20 1.386427
C18 H47 1.083237
C19 C21 1.387082
C20 H48 1.082682
C20 C21 1.378381
C22 C23 1.508379
C22 H50 1.095292
C22 H49 1.095296
C23 H51 1.090555
C23 H52 1.090523
C23 H53 1.090135
C24 C26 1.389409
C24 C25 1.388195
C25 C27 1.386803
C25 H54 1.082928
C26 C28 1.388024
C26 H55 1.082699
C27 H56 1.082348
C27 C29 1.388119
C28 H57 1.082470
C28 C29 1.388055
C29 H58 1.081995

Solvation input

CPCM Dielectric -0.02372798Eh

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 -1510.07181534 Eh
Nuclear Repulsion 2685.33518537 Eh
Electronic Energy -4195.40700071 Eh
One Electron Energy -7400.73498109 Eh
Two Electron Energy 3205.32798037 Eh
Potential Energy -3013.98154567 Eh
Kinetic Energy 1503.90973033 Eh
Virial Ratio 2.00409738
Dispersion correction -0.026172643 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.20938 3.95844 0.74906
y 37.50627 -35.72052 1.78575
z 15.79915 -16.19595 -0.39680
μ [Debye] 5.02444

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07181534 Eh
Final Single Point Energy -1510.09798798
CPCM Dielectric -0.02372798 Eh
Nuclear Repulsion 2685.33518537 Eh
Dispersion correction -0.026172643 Eh

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