GENERAL INFO

Title: Silafluofen_CONF35_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444485
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 1.883913
Si1 C7 1.882085
Si1 C9 1.881057
Si1 C5 1.897745
F2 C21 1.340854
O3 C22 1.424599
O3 C16 1.351369
O4 C19 1.367282
O4 C24 1.370503
C5 H30 1.096078
C5 C6 1.529001
C5 H31 1.095574
C6 H32 1.093370
C6 H33 1.094241
C6 C10 1.528966
C7 C12 1.392857
C7 C11 1.400007
C8 H34 1.092321
C8 H35 1.091521
C8 H36 1.092028
C9 H37 1.091757
C9 H39 1.091729
C9 H38 1.091979
C10 H41 1.092607
C10 H40 1.093832
C10 C13 1.505278
C11 H42 1.084928
C11 C14 1.382110
C12 H43 1.084090
C12 C15 1.391403
C13 C17 1.391548
C13 C18 1.393744
C14 H44 1.082898
C14 C16 1.396112
C15 C16 1.392555
C15 H45 1.081652
C17 H46 1.083387
C17 C19 1.385748
C18 H47 1.082737
C18 C20 1.386620
C19 C21 1.386812
C20 H48 1.082405
C20 C21 1.378752
C22 H49 1.089704
C22 C23 1.513316
C22 H50 1.093607
C23 H53 1.090590
C23 H51 1.090043
C23 H52 1.090052
C24 C26 1.389005
C24 C25 1.388366
C25 C27 1.388547
C25 H54 1.082715
C26 C28 1.386253
C26 H55 1.082887
C27 C29 1.387654
C27 H56 1.082109
C28 H57 1.082086
C28 C29 1.388756
C29 H58 1.081629

Solvation input

CPCM Dielectric -0.02861137Eh

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 -1510.05203494 Eh
Nuclear Repulsion 3047.57815282 Eh
Electronic Energy -4557.63018775 Eh
One Electron Energy -8126.45527956 Eh
Two Electron Energy 3568.82509181 Eh
Potential Energy -3013.97735638 Eh
Kinetic Energy 1503.92532144 Eh
Virial Ratio 2.00407381
Dispersion correction -0.036745053 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.59449 21.42506 -1.16943
y 16.89205 -16.59827 0.29377
z -0.91546 0.32328 -0.59218
μ [Debye] 3.41449

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05203494 Eh
Final Single Point Energy -1510.08877999
CPCM Dielectric -0.02861137 Eh
Nuclear Repulsion 3047.57815282 Eh
Dispersion correction -0.036745053 Eh

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