GENERAL INFO

Title: Silafluofen_CONF332_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404563
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 C8 1.882423
Si1 C7 1.886161
Si1 C9 1.884284
Si1 C5 1.894909
F2 C21 1.340642
O3 C16 1.345674
O3 C22 1.421265
O4 C24 1.370022
O4 C19 1.364495
C5 C6 1.531388
C5 H30 1.095381
C5 H31 1.094989
C6 H32 1.094499
C6 H33 1.093012
C6 C10 1.535534
C7 C12 1.401551
C7 C11 1.393271
C8 H34 1.092056
C8 H35 1.091914
C8 H36 1.092685
C9 H38 1.091919
C9 H37 1.092371
C9 H39 1.092712
C10 C13 1.503316
C10 H41 1.092823
C10 H40 1.092923
C11 H42 1.084413
C11 C14 1.391584
C12 H43 1.084379
C12 C15 1.381738
C13 C18 1.393287
C13 C17 1.392617
C14 C16 1.392092
C14 H44 1.081917
C15 C16 1.396852
C15 H45 1.083796
C17 H46 1.083738
C17 C19 1.385948
C18 C20 1.387338
C18 H47 1.083316
C19 C21 1.387756
C20 H48 1.082714
C20 C21 1.378141
C22 H49 1.095379
C22 H50 1.095353
C22 C23 1.508354
C23 H52 1.090486
C23 H51 1.090696
C23 H53 1.090086
C24 C26 1.388521
C24 C25 1.388769
C25 C27 1.386284
C25 H54 1.082960
C26 C28 1.388568
C26 H55 1.083261
C27 H56 1.082464
C27 C29 1.388903
C28 H57 1.082520
C28 C29 1.387252
C29 H58 1.081959

Solvation input

CPCM Dielectric -0.02359595Eh

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 -1510.06838797 Eh
Nuclear Repulsion 2958.31765552 Eh
Electronic Energy -4468.38604349 Eh
One Electron Energy -7947.11743970 Eh
Two Electron Energy 3478.73139622 Eh
Potential Energy -3013.96917727 Eh
Kinetic Energy 1503.90078930 Eh
Virial Ratio 2.00410107
Dispersion correction -0.033050149 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.57134 16.83757 -0.73377
y 19.23754 -18.32731 0.91024
z 13.90106 -13.31291 0.58815
μ [Debye] 3.32662

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06838797 Eh
Final Single Point Energy -1510.10143812
CPCM Dielectric -0.02359595 Eh
Nuclear Repulsion 2958.31765552 Eh
Dispersion correction -0.033050149 Eh

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