GENERAL INFO

Title: Silafluofen_CONF180_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444733
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 1.888340
Si1 C8 1.880491
Si1 C7 1.883835
Si1 C9 1.883736
F2 C21 1.340938
O3 C16 1.347706
O3 C22 1.422757
O4 C24 1.369363
O4 C19 1.361902
C5 H30 1.095323
C5 H31 1.096605
C5 C6 1.525831
C6 C10 1.538229
C6 H33 1.094045
C6 H32 1.094431
C7 C12 1.396145
C7 C11 1.397811
C8 H35 1.091993
C8 H36 1.092038
C8 H34 1.092526
C9 H37 1.092416
C9 H39 1.092072
C9 H38 1.092395
C10 H40 1.093012
C10 H41 1.092867
C10 C13 1.501658
C11 H42 1.084275
C11 C14 1.384743
C12 H43 1.085242
C12 C15 1.388722
C13 C17 1.391510
C13 C18 1.392400
C14 H44 1.083671
C14 C16 1.395534
C15 H45 1.081898
C15 C16 1.393880
C17 H46 1.083700
C17 C19 1.387057
C18 H47 1.083159
C18 C20 1.387375
C19 C21 1.387133
C20 H48 1.082646
C20 C21 1.378921
C22 C23 1.514007
C22 H50 1.094256
C22 H49 1.090069
C23 H51 1.090693
C23 H53 1.091092
C23 H52 1.090013
C24 C26 1.389715
C24 C25 1.388236
C25 H54 1.082948
C25 C27 1.387308
C26 H55 1.082492
C26 C28 1.387686
C27 H56 1.082472
C27 C29 1.388140
C28 H57 1.082888
C28 C29 1.388195
C29 H58 1.082050

Solvation input

CPCM Dielectric -0.02251621Eh

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 -1510.06774823 Eh
Nuclear Repulsion 2936.87821164 Eh
Electronic Energy -4446.94595987 Eh
One Electron Energy -7903.62606554 Eh
Two Electron Energy 3456.68010567 Eh
Potential Energy -3013.97802867 Eh
Kinetic Energy 1503.91028044 Eh
Virial Ratio 2.00409431
Dispersion correction -0.033355443 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.06777 14.42376 -0.64401
y 17.29961 -17.11501 0.18461
z 12.35442 -12.02630 0.32812
μ [Debye] 1.89614

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06774823 Eh
Final Single Point Energy -1510.10110367
CPCM Dielectric -0.02251621 Eh
Nuclear Repulsion 2936.87821164 Eh
Dispersion correction -0.033355443 Eh

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