GENERAL INFO

Title: Silafluofen_CONF74_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444428
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 1.881686
Si1 C7 1.885226
Si1 C9 1.882518
Si1 C5 1.892266
F2 C21 1.340886
O3 C16 1.349755
O3 C22 1.423680
O4 C24 1.372622
O4 C19 1.369153
C5 H31 1.094371
C5 H30 1.095726
C5 C6 1.529142
C6 H32 1.093985
C6 H33 1.092534
C6 C10 1.529100
C7 C12 1.395575
C7 C11 1.399719
C8 H34 1.091724
C8 H35 1.091659
C8 H36 1.091993
C9 H39 1.091923
C9 H38 1.091657
C9 H37 1.092142
C10 C13 1.505303
C10 H41 1.093976
C10 H40 1.092455
C11 H42 1.084120
C11 C14 1.383263
C12 H43 1.084298
C12 C15 1.390449
C13 C18 1.390107
C13 C17 1.395270
C14 H44 1.083238
C14 C16 1.395537
C15 C16 1.392607
C15 H45 1.081601
C17 H46 1.083919
C17 C19 1.382492
C18 H47 1.082566
C18 C20 1.389494
C19 C21 1.389912
C20 H48 1.082200
C20 C21 1.375664
C22 C23 1.513838
C22 H49 1.093621
C22 H50 1.089929
C23 H51 1.090422
C23 H52 1.090172
C23 H53 1.090334
C24 C26 1.389741
C24 C25 1.387424
C25 C27 1.389027
C25 H54 1.082725
C26 H55 1.082732
C26 C28 1.385873
C27 C29 1.386683
C27 H56 1.082068
C28 C29 1.389459
C28 H57 1.082016
C29 H58 1.081516

Solvation input

CPCM Dielectric -0.02964824Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Si 2.4700
F 1.7300
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1510.05258423 Eh
Nuclear Repulsion 3013.03764048 Eh
Electronic Energy -4523.09022472 Eh
One Electron Energy -8057.49992739 Eh
Two Electron Energy 3534.40970267 Eh
Potential Energy -3013.96910693 Eh
Kinetic Energy 1503.91652270 Eh
Virial Ratio 2.00408005
Dispersion correction -0.035212288 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.94902 18.94703 -1.00200
y 24.10564 -23.69903 0.40661
z -1.31290 0.73498 -0.57793
μ [Debye] 3.11650

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05258423 Eh
Final Single Point Energy -1510.08779652
CPCM Dielectric -0.02964824 Eh
Nuclear Repulsion 3013.03764048 Eh
Dispersion correction -0.035212288 Eh

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