GENERAL INFO

Title: Silafluofen_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404428
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 1.880633
Si1 C7 1.879717
Si1 C5 1.899245
Si1 C9 1.886703
F2 C21 1.341194
O3 C16 1.350885
O3 C22 1.424429
O4 C24 1.368927
O4 C19 1.365910
C5 H30 1.095158
C5 H31 1.096007
C5 C6 1.537142
C6 C10 1.528300
C6 H32 1.092936
C6 H33 1.093888
C7 C11 1.390895
C7 C12 1.401544
C8 H35 1.091997
C8 H34 1.091369
C8 H36 1.092234
C9 H39 1.091810
C9 H38 1.092315
C9 H37 1.092491
C10 C13 1.502663
C10 H41 1.092738
C10 H40 1.093578
C11 H42 1.083937
C11 C14 1.392204
C12 H43 1.085139
C12 C15 1.381261
C13 C18 1.393317
C13 C17 1.390998
C14 C16 1.389876
C14 H44 1.081354
C15 H45 1.083337
C15 C16 1.397233
C17 H46 1.083731
C17 C19 1.386141
C18 H47 1.083160
C18 C20 1.386397
C19 C21 1.386344
C20 H48 1.082453
C20 C21 1.378648
C22 C23 1.507678
C22 H49 1.094597
C22 H50 1.094598
C23 H51 1.090083
C23 H52 1.089820
C23 H53 1.090314
C24 C25 1.389011
C24 C26 1.388444
C25 C27 1.386144
C25 H54 1.082543
C26 C28 1.389063
C26 H55 1.082906
C27 H56 1.082284
C27 C29 1.388941
C28 H57 1.082099
C28 C29 1.387655
C29 H58 1.081527

Solvation input

CPCM Dielectric -0.02721154Eh

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 -1510.05044096 Eh
Nuclear Repulsion 3070.54213947 Eh
Electronic Energy -4580.59258043 Eh
One Electron Energy -8172.77017688 Eh
Two Electron Energy 3592.17759645 Eh
Potential Energy -3013.97606886 Eh
Kinetic Energy 1503.92562790 Eh
Virial Ratio 2.00407255
Dispersion correction -0.037291216 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.54789 17.11528 -0.43261
y 5.13156 -6.33452 -1.20295
z 3.27353 -3.05881 0.21472
μ [Debye] 3.29489

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05044096 Eh
Final Single Point Energy -1510.08773218
CPCM Dielectric -0.02721154 Eh
Nuclear Repulsion 3070.54213947 Eh
Dispersion correction -0.037291216 Eh

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