GENERAL INFO

Title: Silafluofen_CONF100_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444761
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 1.881797
Si1 C9 1.881249
Si1 C7 1.882922
Si1 C5 1.889886
F2 C21 1.341555
O3 C16 1.347219
O3 C22 1.422705
O4 C19 1.365576
O4 C24 1.369342
C5 H30 1.096399
C5 C6 1.534083
C5 H31 1.093999
C6 H32 1.095536
C6 H33 1.092508
C6 C10 1.532365
C7 C12 1.394879
C7 C11 1.398476
C8 H34 1.092026
C8 H36 1.092152
C8 H35 1.092552
C9 H39 1.092101
C9 H38 1.092639
C9 H37 1.091897
C10 C13 1.504675
C10 H41 1.093472
C10 H40 1.092745
C11 H42 1.084380
C11 C14 1.384323
C12 H43 1.085300
C12 C15 1.388549
C13 C17 1.391679
C13 C18 1.394225
C14 H44 1.083649
C14 C16 1.395593
C15 C16 1.393585
C15 H45 1.081826
C17 H46 1.083906
C17 C19 1.386467
C18 H47 1.083170
C18 C20 1.386640
C19 C21 1.386818
C20 H48 1.082749
C20 C21 1.378548
C22 H49 1.090287
C22 H50 1.094619
C22 C23 1.513828
C23 H53 1.090630
C23 H52 1.090935
C23 H51 1.090176
C24 C25 1.388248
C24 C26 1.388600
C25 C27 1.388265
C25 H54 1.082672
C26 H55 1.082930
C26 C28 1.386426
C27 H56 1.082660
C27 C29 1.387454
C28 H57 1.082502
C28 C29 1.389049
C29 H58 1.081958

Solvation input

CPCM Dielectric -0.02333231Eh

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 -1510.06773831 Eh
Nuclear Repulsion 3012.78345794 Eh
Electronic Energy -4522.85119625 Eh
One Electron Energy -8055.92427564 Eh
Two Electron Energy 3533.07307940 Eh
Potential Energy -3013.97348361 Eh
Kinetic Energy 1503.90574530 Eh
Virial Ratio 2.00409733
Dispersion correction -0.035106504 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.37848 18.01558 -0.36290
y 10.01787 -9.88901 0.12886
z 16.31473 -15.81068 0.50405
μ [Debye] 1.61232

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06773831 Eh
Final Single Point Energy -1510.10284482
CPCM Dielectric -0.02333231 Eh
Nuclear Repulsion 3012.78345794 Eh
Dispersion correction -0.035106504 Eh

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