GENERAL INFO

Title: Silafluofen_CONF527_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404510
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 C8 1.881288
Si1 C7 1.882961
Si1 C9 1.880935
Si1 C5 1.896243
F2 C21 1.339932
O3 C16 1.345277
O3 C22 1.422470
O4 C19 1.366127
O4 C24 1.366292
C5 H30 1.095204
C5 C6 1.527393
C5 H31 1.096845
C6 H32 1.094286
C6 H33 1.093165
C6 C10 1.532129
C7 C12 1.400107
C7 C11 1.393870
C8 H36 1.092575
C8 H35 1.092083
C8 H34 1.091834
C9 H37 1.092504
C9 H39 1.092138
C9 H38 1.091990
C10 C13 1.503319
C10 H41 1.094018
C10 H40 1.092439
C11 H42 1.084361
C11 C14 1.390477
C12 C15 1.382547
C12 H43 1.084895
C13 C17 1.395435
C13 C18 1.389733
C14 H44 1.081947
C14 C16 1.392591
C15 H45 1.083632
C15 C16 1.396972
C17 C19 1.380962
C17 H46 1.084543
C18 H47 1.082991
C18 C20 1.390715
C19 C21 1.388914
C20 H48 1.082578
C20 C21 1.376569
C22 H50 1.095311
C22 H49 1.095182
C22 C23 1.508281
C23 H52 1.089943
C23 H53 1.090510
C23 H51 1.090843
C24 C25 1.390939
C24 C26 1.388890
C25 H54 1.083038
C25 C27 1.385233
C26 H55 1.082566
C26 C28 1.390068
C27 C29 1.389793
C27 H56 1.082468
C28 C29 1.386441
C28 H57 1.082508
C29 H58 1.081950

Solvation input

CPCM Dielectric -0.02238545Eh

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 -1510.07089041 Eh
Nuclear Repulsion 2910.41685597 Eh
Electronic Energy -4420.48774638 Eh
One Electron Energy -7850.99368881 Eh
Two Electron Energy 3430.50594243 Eh
Potential Energy -3013.98267826 Eh
Kinetic Energy 1503.91178786 Eh
Virial Ratio 2.00409539
Dispersion correction -0.031565817 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.47830 17.88965 -0.58865
y 21.90893 -21.98119 -0.07226
z 9.97398 -9.05425 0.91973
μ [Debye] 2.78165

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07089041 Eh
Final Single Point Energy -1510.10245622
CPCM Dielectric -0.02238545 Eh
Nuclear Repulsion 2910.41685597 Eh
Dispersion correction -0.031565817 Eh

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