GENERAL INFO

Title: Silafluofen_CONF31_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404391
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 1.886912
Si1 C9 1.881284
Si1 C7 1.888123
Si1 C8 1.884780
F2 C21 1.342749
O3 C16 1.351573
O3 C22 1.423526
O4 C19 1.362779
O4 C24 1.372879
C5 H31 1.094073
C5 H30 1.095933
C5 C6 1.533288
C6 C10 1.536023
C6 H33 1.092256
C6 H32 1.096211
C7 C11 1.395385
C7 C12 1.401074
C8 H36 1.091976
C8 H34 1.092382
C8 H35 1.092352
C9 H39 1.091924
C9 H38 1.092100
C9 H37 1.091790
C10 H41 1.092871
C10 C13 1.503281
C10 H40 1.092538
C11 H42 1.084593
C11 C14 1.391562
C12 H43 1.084917
C12 C15 1.382967
C13 C17 1.394387
C13 C18 1.389195
C14 C16 1.392555
C14 H44 1.081966
C15 H45 1.083834
C15 C16 1.395961
C17 H46 1.082952
C17 C19 1.383894
C18 H47 1.082539
C18 C20 1.390927
C19 C21 1.390865
C20 H48 1.082648
C20 C21 1.375228
C22 C23 1.513166
C22 H50 1.093643
C22 H49 1.089792
C23 H51 1.090604
C23 H52 1.090890
C23 H53 1.089349
C24 C26 1.389253
C24 C25 1.389683
C25 C27 1.387826
C25 H54 1.082113
C26 H55 1.082969
C26 C28 1.387062
C27 H56 1.082431
C27 C29 1.387936
C28 H57 1.082202
C28 C29 1.388635
C29 H58 1.081824

Solvation input

CPCM Dielectric -0.02701493Eh

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 -1510.05097146 Eh
Nuclear Repulsion 3073.11426899 Eh
Electronic Energy -4583.16524046 Eh
One Electron Energy -8177.14798124 Eh
Two Electron Energy 3593.98274078 Eh
Potential Energy -3013.93627201 Eh
Kinetic Energy 1503.88530055 Eh
Virial Ratio 2.00409983
Dispersion correction -0.038195764 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.34055 15.61719 -0.72336
y 21.69011 -20.50175 1.18836
z -10.10634 8.82393 -1.28241
μ [Debye] 4.80932

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05097146 Eh
Final Single Point Energy -1510.08916723
CPCM Dielectric -0.02701493 Eh
Nuclear Repulsion 3073.11426899 Eh
Dispersion correction -0.038195764 Eh

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