GENERAL INFO

Title: Silafluofen_CONF266_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404591
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 C7 1.883410
Si1 C8 1.881981
Si1 C5 1.888521
Si1 C9 1.882027
F2 C21 1.340030
O3 C16 1.347815
O3 C22 1.422298
O4 C24 1.367400
O4 C19 1.364556
C5 H30 1.095964
C5 H31 1.094213
C5 C6 1.534926
C6 H32 1.095170
C6 H33 1.092450
C6 C10 1.533922
C7 C12 1.394309
C7 C11 1.399943
C8 H35 1.091933
C8 H34 1.092448
C8 H36 1.092455
C9 H38 1.092200
C9 H37 1.091893
C9 H39 1.092488
C10 H41 1.093231
C10 H40 1.092861
C10 C13 1.503571
C11 H42 1.084742
C11 C14 1.382881
C12 C15 1.390523
C12 H43 1.084388
C13 C18 1.395051
C13 C17 1.390267
C14 C16 1.396707
C14 H44 1.083685
C15 C16 1.392575
C15 H45 1.081775
C17 H46 1.084084
C17 C19 1.387802
C18 H47 1.083386
C18 C20 1.386098
C19 C21 1.383942
C20 C21 1.380478
C20 H48 1.082711
C22 C23 1.514179
C22 H50 1.094340
C22 H49 1.090206
C23 H51 1.090567
C23 H53 1.091090
C23 H52 1.090233
C24 C26 1.389362
C24 C25 1.389136
C25 C27 1.386088
C25 H54 1.083026
C26 H55 1.082840
C26 C28 1.388806
C27 H56 1.082505
C27 C29 1.388966
C28 H57 1.082858
C28 C29 1.387331
C29 H58 1.082052

Solvation input

CPCM Dielectric -0.02545169Eh

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 -1510.06682219 Eh
Nuclear Repulsion 2997.00448340 Eh
Electronic Energy -4507.07130559 Eh
One Electron Energy -8024.40448802 Eh
Two Electron Energy 3517.33318243 Eh
Potential Energy -3013.96938444 Eh
Kinetic Energy 1503.90256224 Eh
Virial Ratio 2.00409884
Dispersion correction -0.035246560 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.97822 24.70850 -1.26972
y 13.63932 -12.27819 1.36113
z 2.94655 -3.09861 -0.15205
μ [Debye] 4.74710

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06682219 Eh
Final Single Point Energy -1510.10206875
CPCM Dielectric -0.02545169 Eh
Nuclear Repulsion 2997.0044834 Eh
Dispersion correction -0.035246560 Eh

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