GENERAL INFO

Title: Silafluofen_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/407296
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 1.882837
Si1 C7 1.883226
Si1 C9 1.881625
Si1 C5 1.902518
F2 C21 1.340305
O3 C22 1.424590
O3 C16 1.348896
O4 C24 1.370791
O4 C19 1.366588
C5 H30 1.094692
C5 C6 1.527703
C5 H31 1.095819
C6 H33 1.094120
C6 C10 1.530148
C6 H32 1.094394
C7 C11 1.393533
C7 C12 1.400410
C8 H36 1.092288
C8 H34 1.091515
C8 H35 1.092220
C9 H37 1.091741
C9 H39 1.091671
C9 H38 1.092220
C10 H40 1.092501
C10 H41 1.093159
C10 C13 1.501806
C11 H42 1.084057
C11 C14 1.390492
C12 H43 1.084856
C12 C15 1.383098
C13 C17 1.393784
C13 C18 1.390748
C14 C16 1.392214
C14 H44 1.081327
C15 H45 1.083377
C15 C16 1.397345
C17 H46 1.085482
C17 C19 1.384910
C18 C20 1.388575
C18 H47 1.082625
C19 C21 1.387692
C20 H48 1.082329
C20 C21 1.377446
C22 H50 1.089942
C22 C23 1.513568
C22 H49 1.093695
C23 H52 1.090184
C23 H53 1.090434
C23 H51 1.089762
C24 C26 1.389803
C24 C25 1.388907
C25 C27 1.389098
C25 H54 1.081890
C26 H55 1.082825
C26 C28 1.385749
C27 C29 1.387271
C27 H56 1.082086
C28 H57 1.082223
C28 C29 1.388817
C29 H58 1.081613

Solvation input

CPCM Dielectric -0.02812696Eh

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 -1510.05136515 Eh
Nuclear Repulsion 2997.87101484 Eh
Electronic Energy -4507.92237999 Eh
One Electron Energy -8026.41011861 Eh
Two Electron Energy 3518.48773861 Eh
Potential Energy -3013.96901996 Eh
Kinetic Energy 1503.91765481 Eh
Virial Ratio 2.00407849
Dispersion correction -0.035317519 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.53957 20.44142 -1.09815
y 27.03431 -26.36731 0.66700
z -1.04929 0.69747 -0.35182
μ [Debye] 3.38604

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05136515 Eh
Final Single Point Energy -1510.08668267
CPCM Dielectric -0.02812696 Eh
Nuclear Repulsion 2997.87101484 Eh
Dispersion correction -0.035317519 Eh

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