GENERAL INFO

Title: Silafluofen_CONF474_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/463695
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 C9 1.882752
Si1 C7 1.882800
Si1 C8 1.885498
Si1 C5 1.895969
F2 C21 1.341391
O3 C22 1.420850
O3 C16 1.345920
O4 C24 1.369891
O4 C19 1.363054
C5 H30 1.095740
C5 H31 1.095755
C5 C6 1.529678
C6 H33 1.094512
C6 H32 1.093617
C6 C10 1.527041
C7 C11 1.392252
C7 C12 1.400927
C8 H35 1.092167
C8 H34 1.092503
C8 H36 1.092489
C9 H38 1.092251
C9 H39 1.091828
C9 H37 1.092517
C10 H40 1.095277
C10 H41 1.093564
C10 C13 1.507309
C11 C14 1.391833
C11 H42 1.084270
C12 C15 1.381280
C12 H43 1.085183
C13 C18 1.392948
C13 C17 1.391805
C14 H44 1.081902
C14 C16 1.391673
C15 H45 1.083661
C15 C16 1.397316
C17 C19 1.387722
C17 H46 1.083636
C18 C20 1.386687
C18 H47 1.082612
C19 C21 1.386950
C20 C21 1.378393
C20 H48 1.082771
C22 H49 1.095297
C22 H50 1.095538
C22 C23 1.508860
C23 H53 1.090174
C23 H52 1.090587
C23 H51 1.090612
C24 C25 1.387570
C24 C26 1.389832
C25 H54 1.082911
C25 C27 1.387720
C26 H55 1.082814
C26 C28 1.387249
C27 C29 1.387975
C27 H56 1.082462
C28 H57 1.082474
C28 C29 1.388435
C29 H58 1.082069

Solvation input

CPCM Dielectric -0.02443816Eh

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 -1510.06913287 Eh
Nuclear Repulsion 2891.76007941 Eh
Electronic Energy -4401.82921228 Eh
One Electron Energy -7814.19386741 Eh
Two Electron Energy 3412.36465512 Eh
Potential Energy -3013.96549509 Eh
Kinetic Energy 1503.89636222 Eh
Virial Ratio 2.00410452
Dispersion correction -0.031548038 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.75625 23.98683 -0.76943
y 16.90797 -15.32491 1.58306
z 4.08047 -4.75153 -0.67106
μ [Debye] 4.78804

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06913287 Eh
Final Single Point Energy -1510.10068091
CPCM Dielectric -0.02443816 Eh
Nuclear Repulsion 2891.76007941 Eh
Dispersion correction -0.031548038 Eh

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