GENERAL INFO

Title: Silafluofen_CONF73_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415281
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 1.881084
Si1 C7 1.885420
Si1 C9 1.882460
Si1 C5 1.891172
F2 C21 1.340608
O3 C16 1.349229
O3 C22 1.424434
O4 C24 1.372666
O4 C19 1.368214
C5 H31 1.094482
C5 H30 1.095837
C5 C6 1.529215
C6 H32 1.093657
C6 H33 1.092579
C6 C10 1.529033
C7 C11 1.395880
C7 C12 1.399347
C8 H36 1.091649
C8 H34 1.091709
C8 H35 1.092027
C9 H37 1.091869
C9 H39 1.091897
C9 H38 1.092140
C10 C13 1.505203
C10 H41 1.093941
C10 H40 1.092481
C11 H42 1.084158
C11 C14 1.389859
C12 H43 1.084174
C12 C15 1.383895
C13 C18 1.389586
C13 C17 1.395514
C14 C16 1.392655
C14 H44 1.081547
C15 H45 1.083319
C15 C16 1.395796
C17 H46 1.083923
C17 C19 1.382829
C18 H47 1.082553
C18 C20 1.389372
C19 C21 1.390212
C20 H48 1.082079
C20 C21 1.375708
C22 C23 1.513830
C22 H49 1.093591
C22 H50 1.089814
C23 H52 1.090335
C23 H53 1.090389
C23 H51 1.090009
C24 C25 1.389768
C24 C26 1.387673
C25 C27 1.386141
C25 H54 1.082907
C26 H55 1.082768
C26 C28 1.389259
C27 H56 1.082353
C27 C29 1.389341
C28 H57 1.082222
C28 C29 1.387338
C29 H58 1.081850

Solvation input

CPCM Dielectric -0.02925217Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Si 2.4700
F 1.7300
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1510.05223768 Eh
Nuclear Repulsion 3014.96833836 Eh
Electronic Energy -4525.02057605 Eh
One Electron Energy -8061.34684598 Eh
Two Electron Energy 3536.32626993 Eh
Potential Energy -3013.96532353 Eh
Kinetic Energy 1503.91308585 Eh
Virial Ratio 2.00408212
Dispersion correction -0.035289171 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.50082 19.51939 -0.98143
y 23.13809 -22.80200 0.33609
z -1.85817 1.27444 -0.58372
μ [Debye] 3.02559

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05223768 Eh
Final Single Point Energy -1510.08752686
CPCM Dielectric -0.02925217 Eh
Nuclear Repulsion 3014.96833836 Eh
Dispersion correction -0.035289171 Eh

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