GENERAL INFO

Title: Silafluofen_CONF391_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415497
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 1.882690
Si1 C9 1.881367
Si1 C7 1.881817
Si1 C5 1.893306
F2 C21 1.341138
O3 C16 1.346165
O3 C22 1.421530
O4 C24 1.368502
O4 C19 1.360235
C5 H30 1.096347
C5 H31 1.096133
C5 C6 1.527072
C6 H32 1.094279
C6 H33 1.094894
C6 C10 1.532147
C7 C12 1.392165
C7 C11 1.401309
C8 H34 1.092256
C8 H35 1.092117
C8 H36 1.092624
C9 H39 1.091852
C9 H38 1.092128
C9 H37 1.092618
C10 H40 1.093490
C10 H41 1.092927
C10 C13 1.502224
C11 H42 1.085236
C11 C14 1.381276
C12 H43 1.084167
C12 C15 1.391896
C13 C17 1.393315
C13 C18 1.391035
C14 C16 1.397216
C14 H44 1.083626
C15 H45 1.081888
C15 C16 1.391288
C17 C19 1.386705
C17 H46 1.084080
C18 C20 1.388238
C18 H47 1.082982
C19 C21 1.389295
C20 H48 1.082683
C20 C21 1.377215
C22 C23 1.508254
C22 H49 1.095353
C22 H50 1.095064
C23 H51 1.090904
C23 H52 1.090118
C23 H53 1.090439
C24 C26 1.389862
C24 C25 1.388684
C25 H54 1.082909
C25 C27 1.386768
C26 C28 1.388118
C26 H55 1.082576
C27 H56 1.082421
C27 C29 1.388106
C28 C29 1.387964
C28 H57 1.082117
C29 H58 1.082068

Solvation input

CPCM Dielectric -0.02284047Eh

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 -1510.07225033 Eh
Nuclear Repulsion 2840.36306288 Eh
Electronic Energy -4350.43531321 Eh
One Electron Energy -7710.71741539 Eh
Two Electron Energy 3360.28210218 Eh
Potential Energy -3013.97330972 Eh
Kinetic Energy 1503.90105939 Eh
Virial Ratio 2.00410346
Dispersion correction -0.029031353 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.84703 17.06930 -0.77773
y 28.91829 -27.80127 1.11702
z 10.28614 -10.23565 0.05049
μ [Debye] 3.46201

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07225033 Eh
Final Single Point Energy -1510.10128168
CPCM Dielectric -0.02284047 Eh
Nuclear Repulsion 2840.36306288 Eh
Dispersion correction -0.029031353 Eh

Report data Creative Commons License
This HTML file Creative Commons License