GENERAL INFO

Title: Silafluofen_CONF480_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415480
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 1.885778
Si1 C5 1.894876
Si1 C9 1.882267
Si1 C7 1.882848
F2 C21 1.341194
O3 C22 1.421068
O3 C16 1.346216
O4 C24 1.368583
O4 C19 1.362453
C5 C6 1.530252
C5 H30 1.095613
C5 H31 1.095768
C6 H32 1.093467
C6 C10 1.526558
C6 H33 1.094635
C7 C11 1.392270
C7 C12 1.401290
C8 H35 1.092088
C8 H34 1.092519
C8 H36 1.092550
C9 H39 1.092301
C9 H37 1.091866
C9 H38 1.092483
C10 H40 1.095331
C10 H41 1.093611
C10 C13 1.507250
C11 C14 1.391917
C11 H42 1.084308
C12 C15 1.381385
C12 H43 1.085168
C13 C18 1.393172
C13 C17 1.391797
C14 H44 1.081837
C14 C16 1.391806
C15 H45 1.083607
C15 C16 1.397462
C17 C19 1.387972
C17 H46 1.083450
C18 C20 1.386273
C18 H47 1.082720
C19 C21 1.386657
C20 C21 1.378225
C20 H48 1.082698
C22 H49 1.095341
C22 H50 1.095417
C22 C23 1.508304
C23 H53 1.090193
C23 H52 1.090622
C23 H51 1.090479
C24 C25 1.388156
C24 C26 1.389664
C25 H54 1.082896
C25 C27 1.387216
C26 H55 1.082688
C26 C28 1.387625
C27 C29 1.388035
C27 H56 1.082453
C28 H57 1.082447
C28 C29 1.388159
C29 H58 1.082037

Solvation input

CPCM Dielectric -0.02447885Eh

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 -1510.06902151 Eh
Nuclear Repulsion 2902.45092565 Eh
Electronic Energy -4412.51994717 Eh
One Electron Energy -7835.61268378 Eh
Two Electron Energy 3423.09273661 Eh
Potential Energy -3013.96731902 Eh
Kinetic Energy 1503.89829751 Eh
Virial Ratio 2.00410315
Dispersion correction -0.031801434 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.93422 24.10170 -0.83251
y 15.76402 -14.21632 1.54771
z 4.19953 -4.82393 -0.62440
μ [Debye] 4.74054

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06902151 Eh
Final Single Point Energy -1510.10082295
CPCM Dielectric -0.02447885 Eh
Nuclear Repulsion 2902.45092565 Eh
Dispersion correction -0.031801434 Eh

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