GENERAL INFO

Title: Silafluofen_CONF326_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415524
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 C5 1.889145
Si1 C8 1.880870
Si1 C7 1.883508
Si1 C9 1.883542
F2 C21 1.340955
O3 C16 1.345947
O3 C22 1.421721
O4 C24 1.369553
O4 C19 1.361952
C5 H30 1.095461
C5 H31 1.096751
C5 C6 1.525825
C6 C10 1.536645
C6 H33 1.094214
C6 H32 1.094431
C7 C12 1.395397
C7 C11 1.398742
C8 H36 1.092058
C8 H34 1.092012
C8 H35 1.092547
C9 H37 1.092410
C9 H39 1.092120
C9 H38 1.092381
C10 H40 1.093032
C10 H41 1.092880
C10 C13 1.501779
C11 H42 1.084138
C11 C14 1.383946
C12 H43 1.085262
C12 C15 1.389699
C13 C17 1.391239
C13 C18 1.392679
C14 C16 1.395638
C14 H44 1.083656
C15 H45 1.081888
C15 C16 1.393806
C17 H46 1.083719
C17 C19 1.387313
C18 H47 1.083141
C18 C20 1.387134
C19 C21 1.387068
C20 H48 1.082670
C20 C21 1.378996
C22 C23 1.508705
C22 H50 1.095492
C22 H49 1.095167
C23 H53 1.090550
C23 H51 1.090597
C23 H52 1.090151
C24 C26 1.390059
C24 C25 1.388584
C25 H54 1.082927
C25 C27 1.387296
C26 H55 1.082737
C26 C28 1.387930
C27 H56 1.082480
C27 C29 1.388149
C28 H57 1.082677
C28 C29 1.387944
C29 H58 1.082042

Solvation input

CPCM Dielectric -0.02269186Eh

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 -1510.07082262 Eh
Nuclear Repulsion 2887.93724559 Eh
Electronic Energy -4398.00806820 Eh
One Electron Energy -7805.70549551 Eh
Two Electron Energy 3407.69742731 Eh
Potential Energy -3013.97559770 Eh
Kinetic Energy 1503.90477509 Eh
Virial Ratio 2.00410003
Dispersion correction -0.031173524 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.75038 13.09997 -0.65041
y 22.76838 -22.37853 0.38985
z 13.73287 -13.41098 0.32189
μ [Debye] 2.09391

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07082262 Eh
Final Single Point Energy -1510.10199614
CPCM Dielectric -0.02269186 Eh
Nuclear Repulsion 2887.93724559 Eh
Dispersion correction -0.031173524 Eh

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