GENERAL INFO

Title: Silafluofen_CONF161_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404429
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 C7 1.882621
Si1 C9 1.880342
Si1 C8 1.882093
Si1 C5 1.888658
F2 C21 1.341012
O3 C22 1.423123
O3 C16 1.348677
O4 C19 1.367916
O4 C24 1.369893
C5 H31 1.093617
C5 H30 1.096074
C5 C6 1.536531
C6 C10 1.534786
C6 H32 1.096021
C6 H33 1.091802
C7 C12 1.401287
C7 C11 1.392934
C8 H36 1.092008
C8 H34 1.091541
C8 H35 1.092026
C9 H38 1.091701
C9 H37 1.091599
C9 H39 1.091998
C10 H40 1.092350
C10 H41 1.092679
C10 C13 1.503059
C11 C14 1.392306
C11 H42 1.084215
C12 H43 1.084910
C12 C15 1.380913
C13 C18 1.390596
C13 C17 1.394944
C14 H44 1.081688
C14 C16 1.391711
C15 H45 1.083343
C15 C16 1.396295
C17 H46 1.084105
C17 C19 1.381640
C18 H47 1.082636
C18 C20 1.390742
C19 C21 1.388353
C20 C21 1.375851
C20 H48 1.082315
C22 C23 1.508241
C22 H49 1.094727
C22 H50 1.092772
C23 H52 1.090289
C23 H53 1.090820
C23 H51 1.089653
C24 C26 1.388603
C24 C25 1.390771
C25 H54 1.082682
C25 C27 1.385235
C26 H55 1.082216
C26 C28 1.389524
C27 C29 1.389413
C27 H56 1.082061
C28 H57 1.082108
C28 C29 1.386456
C29 H58 1.081558

Solvation input

CPCM Dielectric -0.02983551Eh

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 -1510.05314328 Eh
Nuclear Repulsion 3043.23650048 Eh
Electronic Energy -4553.28964376 Eh
One Electron Energy -8118.29147376 Eh
Two Electron Energy 3565.00183000 Eh
Potential Energy -3013.97697587 Eh
Kinetic Energy 1503.92383259 Eh
Virial Ratio 2.00407555
Dispersion correction -0.036314612 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.97549 18.39995 -0.57554
y 8.98000 -9.29249 -0.31248
z -2.92841 1.93168 -0.99672
μ [Debye] 3.03141

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05314328 Eh
Final Single Point Energy -1510.0894579
CPCM Dielectric -0.02983551 Eh
Nuclear Repulsion 3043.23650048 Eh
Dispersion correction -0.036314612 Eh

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