GENERAL INFO

Title: Silafluofen_CONF207_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/463604
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 C7 1.881481
Si1 C9 1.882045
Si1 C5 1.887589
Si1 C8 1.880350
F2 C21 1.340723
O3 C16 1.344703
O3 C22 1.419393
O4 C19 1.361210
O4 C24 1.372219
C5 C6 1.536814
C5 H30 1.093937
C5 H31 1.096225
C6 C10 1.531588
C6 H32 1.092217
C6 H33 1.095815
C7 C12 1.401004
C7 C11 1.392613
C8 H36 1.091856
C8 H34 1.092287
C8 H35 1.092541
C9 H39 1.092090
C9 H37 1.092350
C9 H38 1.092634
C10 C13 1.504946
C10 H40 1.093587
C10 H41 1.092752
C11 H42 1.084369
C11 C14 1.392257
C12 H43 1.085104
C12 C15 1.380691
C13 C18 1.390056
C13 C17 1.394312
C14 H44 1.082005
C14 C16 1.391914
C15 H45 1.083413
C15 C16 1.396572
C17 C19 1.384466
C17 H46 1.084285
C18 C20 1.390490
C18 H47 1.082752
C19 C21 1.389093
C20 H48 1.082631
C20 C21 1.375806
C22 H49 1.094668
C22 H50 1.095641
C22 C23 1.508628
C23 H51 1.090570
C23 H52 1.090576
C23 H53 1.090111
C24 C26 1.385594
C24 C25 1.389390
C25 H54 1.083156
C25 C27 1.386599
C26 H55 1.082687
C26 C28 1.388879
C27 H56 1.082369
C27 C29 1.389324
C28 C29 1.387059
C28 H57 1.082355
C29 H58 1.082077

Solvation input

CPCM Dielectric -0.02593130Eh

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 -1510.06848661 Eh
Nuclear Repulsion 3049.01494556 Eh
Electronic Energy -4559.08343217 Eh
One Electron Energy -8129.52940981 Eh
Two Electron Energy 3570.44597764 Eh
Potential Energy -3013.99807425 Eh
Kinetic Energy 1503.92958764 Eh
Virial Ratio 2.00408191
Dispersion correction -0.035793807 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.73362 15.45696 -0.27666
y -7.92190 6.36448 -1.55742
z 15.53807 -15.24912 0.28895
μ [Debye] 4.08715

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06848661 Eh
Final Single Point Energy -1510.10428042
CPCM Dielectric -0.0259313 Eh
Nuclear Repulsion 3049.01494556 Eh
Dispersion correction -0.035793807 Eh

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