GENERAL INFO

Title: Silafluofen_CONF262_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/463629
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 1.881646
Si1 C9 1.882685
Si1 C7 1.883335
Si1 C5 1.889341
F2 C21 1.340297
O3 C16 1.347587
O3 C22 1.422124
O4 C19 1.362920
O4 C24 1.367898
C5 C6 1.535989
C5 H30 1.094269
C5 H31 1.095890
C6 H33 1.095190
C6 H32 1.092381
C6 C10 1.535112
C7 C11 1.399941
C7 C12 1.394490
C8 H34 1.092012
C8 H35 1.092571
C8 H36 1.092253
C9 H38 1.092506
C9 H39 1.091974
C9 H37 1.092730
C10 H41 1.092774
C10 C13 1.503285
C10 H40 1.093041
C11 H42 1.084606
C11 C14 1.382822
C12 H43 1.084386
C12 C15 1.390208
C13 C18 1.394655
C13 C17 1.390319
C14 C16 1.396605
C14 H44 1.083618
C15 H45 1.081752
C15 C16 1.392594
C17 C19 1.388772
C17 H46 1.083939
C18 H47 1.083259
C18 C20 1.385287
C19 C21 1.384745
C20 H48 1.082661
C20 C21 1.379721
C22 H49 1.094247
C22 C23 1.513781
C22 H50 1.090272
C23 H52 1.090623
C23 H53 1.091075
C23 H51 1.090366
C24 C25 1.388586
C24 C26 1.389880
C25 C27 1.386774
C25 H54 1.082905
C26 C28 1.387964
C26 H55 1.082805
C27 H56 1.082451
C27 C29 1.388360
C28 H57 1.082802
C28 C29 1.388095
C29 H58 1.081946

Solvation input

CPCM Dielectric -0.02559342Eh

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 -1510.06592715 Eh
Nuclear Repulsion 3011.06786392 Eh
Electronic Energy -4521.13379107 Eh
One Electron Energy -8052.58655504 Eh
Two Electron Energy 3531.45276397 Eh
Potential Energy -3013.97034453 Eh
Kinetic Energy 1503.90441738 Eh
Virial Ratio 2.00409701
Dispersion correction -0.035884886 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.87297 25.07307 -1.79990
y 9.76670 -9.84157 -0.07487
z 3.97166 -3.58114 0.39053
μ [Debye] 4.68530

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06592715 Eh
Final Single Point Energy -1510.10181204
CPCM Dielectric -0.02559342 Eh
Nuclear Repulsion 3011.06786392 Eh
Dispersion correction -0.035884886 Eh

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