GENERAL INFO

Title: Silafluofen_CONF43_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415322
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 1.882409
Si1 C7 1.883681
Si1 C9 1.881339
Si1 C5 1.899294
F2 C21 1.340070
O3 C16 1.347589
O3 C22 1.424245
O4 C24 1.371314
O4 C19 1.366432
C5 H30 1.094972
C5 C6 1.527511
C5 H31 1.095977
C6 H33 1.094522
C6 C10 1.529874
C6 H32 1.094510
C7 C12 1.393325
C7 C11 1.401044
C8 H34 1.091993
C8 H35 1.091649
C8 H36 1.092350
C9 H37 1.091461
C9 H39 1.091825
C9 H38 1.092315
C10 C13 1.501193
C10 H40 1.092796
C10 H41 1.093197
C11 H42 1.084698
C11 C14 1.382797
C12 H43 1.084208
C12 C15 1.391655
C13 C18 1.391405
C13 C17 1.392709
C14 C16 1.397314
C14 H44 1.083266
C15 H45 1.081553
C15 C16 1.392045
C17 H46 1.085004
C17 C19 1.385057
C18 C20 1.388294
C18 H47 1.082681
C19 C21 1.387130
C20 H48 1.082334
C20 C21 1.378156
C22 C23 1.507590
C22 H50 1.094924
C22 H49 1.094551
C23 H51 1.090273
C23 H52 1.089943
C23 H53 1.089827
C24 C25 1.389942
C24 C26 1.388923
C25 H54 1.082635
C25 C27 1.385528
C26 C28 1.389800
C26 H55 1.081813
C27 H56 1.082101
C27 C29 1.389170
C28 C29 1.386918
C28 H57 1.082206
C29 H58 1.081552

Solvation input

CPCM Dielectric -0.02813646Eh

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 -1510.05349144 Eh
Nuclear Repulsion 2971.32209102 Eh
Electronic Energy -4481.37558246 Eh
One Electron Energy -7973.13997811 Eh
Two Electron Energy 3491.76439565 Eh
Potential Energy -3013.97062510 Eh
Kinetic Energy 1503.91713366 Eh
Virial Ratio 2.00408025
Dispersion correction -0.034629146 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.45175 17.45884 -0.99291
y 27.02751 -26.25075 0.77676
z 5.28943 -5.44293 -0.15350
μ [Debye] 3.22797

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05349144 Eh
Final Single Point Energy -1510.08812058
CPCM Dielectric -0.02813646 Eh
Nuclear Repulsion 2971.32209102 Eh
Dispersion correction -0.034629146 Eh

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