GENERAL INFO

Title: Silafluofen_CONF210_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/407310
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 1.881940
Si1 C9 1.882006
Si1 C8 1.880699
Si1 C5 1.894068
F2 C21 1.339702
O3 C16 1.348531
O3 C22 1.423871
O4 C24 1.371290
O4 C19 1.370950
C5 H31 1.095297
C5 H30 1.095021
C5 C6 1.533867
C6 H32 1.095911
C6 H33 1.093826
C6 C10 1.530080
C7 C11 1.393151
C7 C12 1.400894
C8 H34 1.091554
C8 H36 1.092291
C8 H35 1.092120
C9 H38 1.092351
C9 H37 1.091617
C9 H39 1.092163
C10 H40 1.092097
C10 H41 1.092922
C10 C13 1.500821
C11 H42 1.084111
C11 C14 1.392023
C12 H43 1.084515
C12 C15 1.381832
C13 C17 1.392632
C13 C18 1.392344
C14 H44 1.081576
C14 C16 1.391653
C15 H45 1.083308
C15 C16 1.397321
C17 H46 1.084666
C17 C19 1.383396
C18 C20 1.388420
C18 H47 1.082945
C19 C21 1.385995
C20 C21 1.378929
C20 H48 1.082398
C22 C23 1.508186
C22 H50 1.095215
C22 H49 1.094718
C23 H51 1.090553
C23 H52 1.090021
C23 H53 1.089822
C24 C25 1.390786
C24 C26 1.388721
C25 C27 1.385353
C25 H54 1.082751
C26 C28 1.390255
C26 H55 1.081798
C27 H56 1.082177
C27 C29 1.389718
C28 C29 1.386182
C28 H57 1.082267
C29 H58 1.081543

Solvation input

CPCM Dielectric -0.02482811Eh

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 -1510.05327798 Eh
Nuclear Repulsion 2946.33893218 Eh
Electronic Energy -4456.39221015 Eh
One Electron Energy -7922.94316962 Eh
Two Electron Energy 3466.55095947 Eh
Potential Energy -3013.97008918 Eh
Kinetic Energy 1503.91681120 Eh
Virial Ratio 2.00408032
Dispersion correction -0.033729533 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.08632 17.56795 -0.51837
y 23.43280 -23.06357 0.36923
z 7.87379 -7.47335 0.40044
μ [Debye] 1.91124

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05327798 Eh
Final Single Point Energy -1510.08700751
CPCM Dielectric -0.02482811 Eh
Nuclear Repulsion 2946.33893218 Eh
Dispersion correction -0.033729533 Eh

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