GENERAL INFO

Title: Silafluofen_CONF320_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408530
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 1.889719
Si1 C7 1.881919
Si1 C9 1.881817
Si1 C8 1.884094
F2 C21 1.340764
O3 C16 1.352255
O3 C22 1.424304
O4 C24 1.375606
O4 C19 1.369952
C5 H31 1.096399
C5 C6 1.526026
C5 H30 1.095107
C6 C10 1.537276
C6 H33 1.093700
C6 H32 1.094301
C7 C11 1.400177
C7 C12 1.393301
C8 H34 1.092075
C8 H35 1.091654
C8 H36 1.091739
C9 H38 1.091577
C9 H37 1.091739
C9 H39 1.091333
C10 H40 1.092903
C10 H41 1.092361
C10 C13 1.500605
C11 H42 1.084962
C11 C14 1.382004
C12 H43 1.084052
C12 C15 1.391381
C13 C17 1.391664
C13 C18 1.392320
C14 C16 1.396427
C14 H44 1.083257
C15 H45 1.081606
C15 C16 1.392161
C17 H46 1.083956
C17 C19 1.385543
C18 H47 1.082930
C18 C20 1.387804
C19 C21 1.385396
C20 H48 1.082322
C20 C21 1.379081
C22 C23 1.514118
C22 H49 1.093640
C22 H50 1.089572
C23 H51 1.090223
C23 H52 1.090173
C23 H53 1.089803
C24 C25 1.387318
C24 C26 1.389718
C25 H54 1.082712
C25 C27 1.387984
C26 H55 1.082908
C26 C28 1.387127
C27 H56 1.082123
C27 C29 1.388303
C28 C29 1.388570
C28 H57 1.082526
C29 H58 1.081876

Solvation input

CPCM Dielectric -0.02775523Eh

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 -1510.05250621 Eh
Nuclear Repulsion 2911.05621091 Eh
Electronic Energy -4421.10871713 Eh
One Electron Energy -7852.51643315 Eh
Two Electron Energy 3431.40771602 Eh
Potential Energy -3013.97025949 Eh
Kinetic Energy 1503.91775327 Eh
Virial Ratio 2.00407918
Dispersion correction -0.032796770 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.39411 15.36463 -1.02948
y 30.81068 -29.45451 1.35617
z 11.39675 -11.27841 0.11834
μ [Debye] 4.33824

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05250621 Eh
Final Single Point Energy -1510.08530298
CPCM Dielectric -0.02775523 Eh
Nuclear Repulsion 2911.05621091 Eh
Dispersion correction -0.032796770 Eh

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