GENERAL INFO

Title: Silafluofen_CONF390_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/463682
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 1.882463
Si1 C9 1.881472
Si1 C7 1.881774
Si1 C5 1.893551
F2 C21 1.341162
O3 C16 1.346335
O3 C22 1.421628
O4 C24 1.368757
O4 C19 1.360504
C5 H30 1.096252
C5 H31 1.096144
C5 C6 1.527148
C6 H32 1.094302
C6 H33 1.094963
C6 C10 1.531954
C7 C12 1.392138
C7 C11 1.401312
C8 H36 1.092211
C8 H34 1.092110
C8 H35 1.092620
C9 H39 1.091859
C9 H38 1.092085
C9 H37 1.092666
C10 H40 1.093445
C10 H41 1.092931
C10 C13 1.502224
C11 H42 1.085196
C11 C14 1.381385
C12 H43 1.084195
C12 C15 1.391831
C13 C17 1.393021
C13 C18 1.391196
C14 C16 1.397252
C14 H44 1.083638
C15 H45 1.081849
C15 C16 1.391383
C17 C19 1.386891
C17 H46 1.084081
C18 C20 1.388068
C18 H47 1.082983
C19 C21 1.389117
C20 H48 1.082672
C20 C21 1.377394
C22 C23 1.508239
C22 H49 1.095385
C22 H50 1.095116
C23 H51 1.090878
C23 H52 1.090119
C23 H53 1.090527
C24 C26 1.389928
C24 C25 1.388581
C25 H54 1.082900
C25 C27 1.386880
C26 C28 1.387998
C26 H55 1.082603
C27 H56 1.082414
C27 C29 1.388048
C28 C29 1.387963
C28 H57 1.082121
C29 H58 1.082070

Solvation input

CPCM Dielectric -0.02283727Eh

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 -1510.07229731 Eh
Nuclear Repulsion 2842.81564382 Eh
Electronic Energy -4352.88794113 Eh
One Electron Energy -7715.60945746 Eh
Two Electron Energy 3362.72151633 Eh
Potential Energy -3013.97304961 Eh
Kinetic Energy 1503.90075229 Eh
Virial Ratio 2.00410369
Dispersion correction -0.029089010 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.86456 17.08871 -0.77585
y 28.55158 -27.47762 1.07396
z 10.33092 -10.27771 0.05322
μ [Debye] 3.37031

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07229731 Eh
Final Single Point Energy -1510.10138632
CPCM Dielectric -0.02283727 Eh
Nuclear Repulsion 2842.81564382 Eh
Dispersion correction -0.029089010 Eh

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