GENERAL INFO

Title: Silafluofen_CONF185_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404624
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 1.883417
Si1 C7 1.886901
Si1 C9 1.883253
Si1 C5 1.890007
F2 C21 1.340063
O3 C16 1.345455
O3 C22 1.421673
O4 C24 1.369840
O4 C19 1.362756
C5 C6 1.528662
C5 H30 1.094712
C5 H31 1.096431
C6 H33 1.094484
C6 H32 1.093801
C6 C10 1.531804
C7 C12 1.394114
C7 C11 1.400192
C8 H34 1.091934
C8 H35 1.092258
C8 H36 1.092594
C9 H39 1.092135
C9 H37 1.092582
C9 H38 1.092303
C10 H41 1.094051
C10 H40 1.092634
C10 C13 1.502480
C11 H42 1.084676
C11 C14 1.383299
C12 H43 1.084520
C12 C15 1.389906
C13 C17 1.393285
C13 C18 1.390160
C14 H44 1.083643
C14 C16 1.396354
C15 H45 1.081663
C15 C16 1.392406
C17 H46 1.084745
C17 C19 1.384542
C18 H47 1.082823
C18 C20 1.388978
C19 C21 1.388466
C20 H48 1.082580
C20 C21 1.377661
C22 C23 1.508073
C22 H50 1.095062
C22 H49 1.095446
C23 H51 1.090612
C23 H52 1.090773
C23 H53 1.090182
C24 C26 1.388674
C24 C25 1.390156
C25 C27 1.388311
C25 H54 1.082526
C26 H55 1.082947
C26 C28 1.387466
C27 C29 1.388026
C27 H56 1.082397
C28 C29 1.388450
C28 H57 1.082675
C29 H58 1.081813

Solvation input

CPCM Dielectric -0.02394913Eh

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 -1510.07090490 Eh
Nuclear Repulsion 2917.89976155 Eh
Electronic Energy -4427.97066645 Eh
One Electron Energy -7865.84887324 Eh
Two Electron Energy 3437.87820679 Eh
Potential Energy -3013.97475246 Eh
Kinetic Energy 1503.90384756 Eh
Virial Ratio 2.00410070
Dispersion correction -0.032506623 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.20382 15.40474 -0.79908
y 29.73885 -28.93718 0.80168
z -1.59810 0.88465 -0.71345
μ [Debye] 3.40091

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.0709049 Eh
Final Single Point Energy -1510.10341152
CPCM Dielectric -0.02394913 Eh
Nuclear Repulsion 2917.89976155 Eh
Dispersion correction -0.032506623 Eh

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