GENERAL INFO

Title: Silafluofen_CONF80_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415276
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 1.880752
Si1 C7 1.883436
Si1 C9 1.880395
Si1 C5 1.889001
F2 C21 1.340391
O3 C22 1.425783
O3 C16 1.351389
O4 C24 1.373347
O4 C19 1.368237
C5 H31 1.094767
C5 H30 1.096336
C5 C6 1.528993
C6 H32 1.093832
C6 H33 1.092546
C6 C10 1.528221
C7 C11 1.400220
C7 C12 1.394111
C8 H35 1.091693
C8 H36 1.091615
C8 H34 1.092195
C9 H39 1.091813
C9 H37 1.091900
C9 H38 1.092156
C10 C13 1.505355
C10 H41 1.094167
C10 H40 1.092534
C11 H42 1.084306
C11 C14 1.383612
C12 H43 1.084384
C12 C15 1.390131
C13 C18 1.389892
C13 C17 1.395644
C14 H44 1.083314
C14 C16 1.395964
C15 H45 1.081181
C15 C16 1.392648
C17 H46 1.084193
C17 C19 1.383895
C18 H47 1.082531
C18 C20 1.388842
C19 C21 1.390963
C20 H48 1.082386
C20 C21 1.375812
C22 H49 1.089789
C22 C23 1.512978
C22 H50 1.092617
C23 H52 1.090195
C23 H51 1.090553
C23 H53 1.090052
C24 C26 1.389096
C24 C25 1.387716
C25 H54 1.082786
C25 C27 1.389217
C26 C28 1.386395
C26 H55 1.082685
C27 H56 1.082167
C27 C29 1.387844
C28 C29 1.389006
C28 H57 1.082173
C29 H58 1.081678

Solvation input

CPCM Dielectric -0.02704157Eh

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 -1510.05170342 Eh
Nuclear Repulsion 3005.95109739 Eh
Electronic Energy -4516.00280082 Eh
One Electron Energy -8042.96506873 Eh
Two Electron Energy 3526.96226791 Eh
Potential Energy -3013.97021899 Eh
Kinetic Energy 1503.91851557 Eh
Virial Ratio 2.00407814
Dispersion correction -0.034933459 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.96686 17.43369 -0.53317
y 22.06176 -21.93778 0.12398
z 7.92242 -6.99286 0.92956
μ [Debye] 2.74199

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05170342 Eh
Final Single Point Energy -1510.08663688
CPCM Dielectric -0.02704157 Eh
Nuclear Repulsion 3005.95109739 Eh
Dispersion correction -0.034933459 Eh

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