GENERAL INFO

Title: Silafluofen_CONF218_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415571
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 1.883441
Si1 C9 1.883491
Si1 C7 1.886378
Si1 C5 1.889904
F2 C21 1.340489
O3 C22 1.422710
O3 C16 1.346968
O4 C24 1.370086
O4 C19 1.362286
C5 H30 1.094870
C5 C6 1.528372
C5 H31 1.096409
C6 H33 1.094518
C6 H32 1.093821
C6 C10 1.531849
C7 C12 1.394494
C7 C11 1.399775
C8 H34 1.091914
C8 H35 1.092316
C8 H36 1.092570
C9 H39 1.092119
C9 H37 1.092589
C9 H38 1.092363
C10 H41 1.094077
C10 H40 1.092613
C10 C13 1.502901
C11 H42 1.084745
C11 C14 1.383356
C12 H43 1.084481
C12 C15 1.389688
C13 C17 1.393373
C13 C18 1.390169
C14 C16 1.396382
C14 H44 1.083639
C15 C16 1.392700
C15 H45 1.081685
C17 H46 1.084677
C17 C19 1.384641
C18 H47 1.082871
C18 C20 1.389160
C19 C21 1.388703
C20 H48 1.082590
C20 C21 1.377564
C22 H50 1.090307
C22 H49 1.093909
C22 C23 1.513991
C23 H52 1.090648
C23 H51 1.090259
C23 H53 1.090957
C24 C26 1.388261
C24 C25 1.390161
C25 C27 1.388165
C25 H54 1.082620
C26 H55 1.082935
C26 C28 1.387537
C27 C29 1.388173
C27 H56 1.082411
C28 C29 1.388208
C28 H57 1.082530
C29 H58 1.081697

Solvation input

CPCM Dielectric -0.02402642Eh

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 -1510.06907046 Eh
Nuclear Repulsion 2912.46964017 Eh
Electronic Energy -4422.53871062 Eh
One Electron Energy -7855.00424420 Eh
Two Electron Energy 3432.46553358 Eh
Potential Energy -3013.96945728 Eh
Kinetic Energy 1503.90038682 Eh
Virial Ratio 2.00410179
Dispersion correction -0.032241536 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.40458 17.65286 -0.75172
y 31.74769 -30.80227 0.94542
z -3.64059 2.84526 -0.79533
μ [Debye] 3.67590

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06907046 Eh
Final Single Point Energy -1510.10131199
CPCM Dielectric -0.02402642 Eh
Nuclear Repulsion 2912.46964017 Eh
Dispersion correction -0.032241536 Eh

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