GENERAL INFO

Title: Silafluofen_CONF88_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/407346
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 1.883282
Si1 C8 1.882562
Si1 C9 1.881675
Si1 C5 1.890365
F2 C21 1.340507
O3 C22 1.423200
O3 C16 1.346319
O4 C24 1.366200
O4 C19 1.364452
C5 C6 1.527376
C5 H30 1.096494
C5 H31 1.095614
C6 C10 1.530342
C6 H33 1.093459
C6 H32 1.094738
C7 C12 1.394907
C7 C11 1.398953
C8 H36 1.092320
C8 H34 1.092166
C8 H35 1.092565
C9 H38 1.091806
C9 H39 1.092628
C9 H37 1.092224
C10 C13 1.505461
C10 H41 1.094212
C10 H40 1.092845
C11 H42 1.084272
C11 C14 1.384769
C12 H43 1.085257
C12 C15 1.388080
C13 C17 1.395524
C13 C18 1.390516
C14 H44 1.083647
C14 C16 1.395408
C15 C16 1.392896
C15 H45 1.080819
C17 C19 1.383691
C17 H46 1.084242
C18 H47 1.082865
C18 C20 1.389939
C19 C21 1.389569
C20 H48 1.082528
C20 C21 1.375963
C22 H50 1.095055
C22 C23 1.508038
C22 H49 1.095335
C23 H53 1.090530
C23 H52 1.090652
C23 H51 1.090405
C24 C25 1.390682
C24 C26 1.388442
C25 C27 1.385605
C25 H54 1.083038
C26 C28 1.389604
C26 H55 1.082846
C27 C29 1.389502
C27 H56 1.082531
C28 C29 1.386700
C28 H57 1.082479
C29 H58 1.081941

Solvation input

CPCM Dielectric -0.02178607Eh

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 -1510.07159625 Eh
Nuclear Repulsion 2949.88926171 Eh
Electronic Energy -4459.96085796 Eh
One Electron Energy -7929.81744513 Eh
Two Electron Energy 3469.85658717 Eh
Potential Energy -3013.97983625 Eh
Kinetic Energy 1503.90824000 Eh
Virial Ratio 2.00409823
Dispersion correction -0.033332881 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.99813 16.49998 -0.49815
y 19.98997 -20.28219 -0.29222
z 5.58760 -5.28908 0.29852
μ [Debye] 1.65248

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07159625 Eh
Final Single Point Energy -1510.10492913
CPCM Dielectric -0.02178607 Eh
Nuclear Repulsion 2949.88926171 Eh
Dispersion correction -0.033332881 Eh

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