GENERAL INFO

Title: Silafluofen_CONF85_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408455
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 C7 1.885207
Si1 C9 1.882715
Si1 C8 1.884153
Si1 C5 1.902931
F2 C21 1.339674
O3 C16 1.349083
O3 C22 1.424347
O4 C24 1.369990
O4 C19 1.367683
C5 H30 1.094378
C5 C6 1.527029
C5 H31 1.095713
C6 C10 1.529209
C6 H33 1.093205
C6 H32 1.094285
C7 C11 1.394999
C7 C12 1.399299
C8 H36 1.092122
C8 H34 1.091593
C8 H35 1.092335
C9 H39 1.091402
C9 H38 1.091756
C9 H37 1.091960
C10 H40 1.092156
C10 H41 1.093408
C10 C13 1.501004
C11 H42 1.085049
C11 C14 1.390027
C12 H43 1.084051
C12 C15 1.384263
C13 C18 1.390585
C13 C17 1.393545
C14 H44 1.081521
C14 C16 1.393867
C15 H45 1.083482
C15 C16 1.395607
C17 H46 1.085368
C17 C19 1.383746
C18 C20 1.388585
C18 H47 1.082656
C19 C21 1.386772
C20 H48 1.082138
C20 C21 1.377603
C22 H49 1.094792
C22 C23 1.508399
C22 H50 1.093988
C23 H51 1.090166
C23 H52 1.089435
C23 H53 1.089231
C24 C26 1.391362
C24 C25 1.388180
C25 H54 1.081347
C25 C27 1.389844
C26 H55 1.082835
C26 C28 1.384851
C27 H56 1.081806
C27 C29 1.386031
C28 C29 1.389406
C28 H57 1.082181
C29 H58 1.081472

Solvation input

CPCM Dielectric -0.02827834Eh

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 -1510.05248267 Eh
Nuclear Repulsion 2983.37844497 Eh
Electronic Energy -4493.43092764 Eh
One Electron Energy -7997.57451793 Eh
Two Electron Energy 3504.14359030 Eh
Potential Energy -3013.97826630 Eh
Kinetic Energy 1503.92578363 Eh
Virial Ratio 2.00407380
Dispersion correction -0.034892249 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.84787 17.85256 -0.99531
y 26.07493 -25.36088 0.71405
z 6.77915 -6.35164 0.42752
μ [Debye] 3.29777

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05248267 Eh
Final Single Point Energy -1510.08737492
CPCM Dielectric -0.02827834 Eh
Nuclear Repulsion 2983.37844497 Eh
Dispersion correction -0.034892249 Eh

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