GENERAL INFO

Title: Silafluofen_CONF456_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444465
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 1.887711
Si1 C7 1.886667
Si1 C9 1.882079
Si1 C8 1.882373
F2 C21 1.341151
O3 C16 1.349126
O3 C22 1.423353
O4 C24 1.371950
O4 C19 1.364237
C5 C6 1.528596
C5 H30 1.095087
C5 H31 1.095754
C6 C10 1.528228
C6 H32 1.092564
C6 H33 1.094674
C7 C11 1.401102
C7 C12 1.394585
C8 H35 1.091558
C8 H36 1.091770
C8 H34 1.091834
C9 H38 1.091484
C9 H37 1.091302
C9 H39 1.091476
C10 C13 1.506832
C10 H40 1.094499
C10 H41 1.092532
C11 H42 1.084348
C11 C14 1.383288
C12 H43 1.084350
C12 C15 1.390796
C13 C18 1.391274
C13 C17 1.394165
C14 H44 1.083323
C14 C16 1.396143
C15 H45 1.081658
C15 C16 1.392343
C17 H46 1.083408
C17 C19 1.385400
C18 C20 1.388573
C18 H47 1.082562
C19 C21 1.388954
C20 H48 1.082325
C20 C21 1.376310
C22 C23 1.507869
C22 H50 1.094425
C22 H49 1.094668
C23 H51 1.089915
C23 H52 1.090162
C23 H53 1.089356
C24 C26 1.388787
C24 C25 1.389535
C25 C27 1.388390
C25 H54 1.082052
C26 C28 1.386718
C26 H55 1.083145
C27 H56 1.082093
C27 C29 1.387927
C28 H57 1.081796
C28 C29 1.388152
C29 H58 1.081701

Solvation input

CPCM Dielectric -0.02963313Eh

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 -1510.05338867 Eh
Nuclear Repulsion 2954.99896367 Eh
Electronic Energy -4465.05235234 Eh
One Electron Energy -7940.96510624 Eh
Two Electron Energy 3475.91275390 Eh
Potential Energy -3013.96055726 Eh
Kinetic Energy 1503.90716859 Eh
Virial Ratio 2.00408683
Dispersion correction -0.032643152 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.09436 13.46998 -0.62438
y 22.00707 -21.65843 0.34865
z 12.88304 -12.33313 0.54991
μ [Debye] 2.29299

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05338867 Eh
Final Single Point Energy -1510.08603183
CPCM Dielectric -0.02963313 Eh
Nuclear Repulsion 2954.99896367 Eh
Dispersion correction -0.032643152 Eh

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