GENERAL INFO

Title: Silafluofen_CONF343_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/463663
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 C5 1.888810
Si1 C7 1.883597
Si1 C9 1.883571
Si1 C8 1.882244
F2 C21 1.340030
O3 C16 1.345621
O3 C22 1.420939
O4 C24 1.367330
O4 C19 1.364873
C5 H30 1.095805
C5 H31 1.096266
C5 C6 1.526814
C6 C10 1.530311
C6 H32 1.093601
C6 H33 1.094579
C7 C11 1.392838
C7 C12 1.402105
C8 H36 1.091845
C8 H34 1.092109
C8 H35 1.092651
C9 H37 1.092217
C9 H39 1.092575
C9 H38 1.092406
C10 H40 1.094400
C10 H41 1.092821
C10 C13 1.504661
C11 H42 1.084379
C11 C14 1.391639
C12 H43 1.085337
C12 C15 1.381310
C13 C17 1.395125
C13 C18 1.390331
C14 C16 1.391901
C14 H44 1.081874
C15 H45 1.083707
C15 C16 1.396960
C17 H46 1.084247
C17 C19 1.382328
C18 C20 1.390102
C18 H47 1.082886
C19 C21 1.389196
C20 H48 1.082718
C20 C21 1.375719
C22 H50 1.095420
C22 C23 1.508473
C22 H49 1.095281
C23 H51 1.090095
C23 H52 1.090557
C23 H53 1.090487
C24 C25 1.390275
C24 C26 1.388659
C25 C27 1.385233
C25 H54 1.083041
C26 C28 1.389680
C26 H55 1.082749
C27 H56 1.082542
C27 C29 1.389473
C28 C29 1.386471
C28 H57 1.082536
C29 H58 1.081911

Solvation input

CPCM Dielectric -0.02376230Eh

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 -1510.07191412 Eh
Nuclear Repulsion 2906.70804470 Eh
Electronic Energy -4416.77995882 Eh
One Electron Energy -7844.11230155 Eh
Two Electron Energy 3427.33234273 Eh
Potential Energy -3013.98229714 Eh
Kinetic Energy 1503.91038302 Eh
Virial Ratio 2.00409701
Dispersion correction -0.030881624 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.36842 16.28510 -1.08332
y 25.17336 -24.35698 0.81638
z 14.34044 -13.54132 0.79912
μ [Debye] 4.00174

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07191412 Eh
Final Single Point Energy -1510.10279574
CPCM Dielectric -0.0237623 Eh
Nuclear Repulsion 2906.7080447 Eh
Dispersion correction -0.030881624 Eh

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