GENERAL INFO

Title: Silafluofen_CONF552_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/463716
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 C7 1.882441
Si1 C8 1.882254
Si1 C9 1.880966
Si1 C5 1.899388
F2 C21 1.340142
O3 C22 1.422722
O3 C16 1.346803
O4 C24 1.368136
O4 C19 1.365880
C5 C6 1.525826
C5 H30 1.095664
C5 H31 1.096163
C6 H32 1.095219
C6 H33 1.092837
C6 C10 1.532222
C7 C12 1.399577
C7 C11 1.394264
C8 H36 1.092027
C8 H34 1.092007
C8 H35 1.092596
C9 H38 1.092075
C9 H37 1.091939
C9 H39 1.092558
C10 C13 1.502831
C10 H41 1.093655
C10 H40 1.092419
C11 C14 1.390322
C11 H42 1.084969
C12 H43 1.084437
C12 C15 1.383041
C13 C17 1.394814
C13 C18 1.390047
C14 H44 1.081836
C14 C16 1.393482
C15 C16 1.396118
C15 H45 1.083745
C17 H46 1.084395
C17 C19 1.381166
C18 C20 1.390668
C18 H47 1.083036
C19 C21 1.388570
C20 C21 1.376551
C20 H48 1.082635
C22 H49 1.090225
C22 C23 1.514021
C22 H50 1.094512
C23 H53 1.091086
C23 H51 1.090332
C23 H52 1.090118
C24 C26 1.390095
C24 C25 1.389080
C25 C27 1.389595
C25 H54 1.082928
C26 C28 1.385366
C26 H55 1.083012
C27 H56 1.082377
C27 C29 1.386915
C28 H57 1.082506
C28 C29 1.389560
C29 H58 1.081948

Solvation input

CPCM Dielectric -0.02345353Eh

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 -1510.06801651 Eh
Nuclear Repulsion 2929.43805853 Eh
Electronic Energy -4439.50607503 Eh
One Electron Energy -7889.44334438 Eh
Two Electron Energy 3449.93726935 Eh
Potential Energy -3013.97922070 Eh
Kinetic Energy 1503.91120420 Eh
Virial Ratio 2.00409387
Dispersion correction -0.032408729 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.22557 21.37149 -0.85408
y 23.64308 -22.94657 0.69651
z -1.33460 0.96156 -0.37305
μ [Debye] 2.95738

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06801651 Eh
Final Single Point Energy -1510.10042523
CPCM Dielectric -0.02345353 Eh
Nuclear Repulsion 2929.43805853 Eh
Dispersion correction -0.032408729 Eh

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