GENERAL INFO

Title: Silafluofen_CONF478_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415313
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 1.883362
Si1 C5 1.885645
Si1 C9 1.879518
Si1 C7 1.883921
F2 C21 1.340968
O3 C16 1.349534
O3 C22 1.423628
O4 C19 1.366877
O4 C24 1.375586
C5 H30 1.095885
C5 H31 1.094461
C5 C6 1.530915
C6 H32 1.095105
C6 H33 1.092495
C6 C10 1.536387
C7 C11 1.392744
C7 C12 1.400971
C8 H35 1.092231
C8 H36 1.092738
C8 H34 1.091788
C9 H39 1.092175
C9 H37 1.091612
C9 H38 1.091688
C10 H41 1.092400
C10 H40 1.092655
C10 C13 1.502299
C11 H42 1.084023
C11 C14 1.391889
C12 H43 1.085040
C12 C15 1.381657
C13 C18 1.393489
C13 C17 1.391077
C14 H44 1.081582
C14 C16 1.391661
C15 H45 1.083463
C15 C16 1.396813
C17 H46 1.083505
C17 C19 1.387886
C18 H47 1.082904
C18 C20 1.386168
C19 C21 1.386036
C20 H48 1.082406
C20 C21 1.379354
C22 H50 1.094775
C22 C23 1.508112
C22 H49 1.094807
C23 H52 1.090211
C23 H51 1.090314
C23 H53 1.089633
C24 C25 1.386961
C24 C26 1.389689
C25 H54 1.082584
C25 C27 1.388142
C26 H55 1.082451
C26 C28 1.387290
C27 H56 1.082091
C27 C29 1.388123
C28 C29 1.388715
C28 H57 1.082709
C29 H58 1.081756

Solvation input

CPCM Dielectric -0.02901012Eh

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 -1510.05282535 Eh
Nuclear Repulsion 2937.29203633 Eh
Electronic Energy -4447.34486168 Eh
One Electron Energy -7904.92954675 Eh
Two Electron Energy 3457.58468507 Eh
Potential Energy -3013.96483508 Eh
Kinetic Energy 1503.91200973 Eh
Virial Ratio 2.00408323
Dispersion correction -0.033181209 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -26.14048 24.36629 -1.77419
y 13.16404 -12.06111 1.10293
z 9.92776 -9.93303 -0.00527
μ [Debye] 5.31001

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05282535 Eh
Final Single Point Energy -1510.08600656
CPCM Dielectric -0.02901012 Eh
Nuclear Repulsion 2937.29203633 Eh
Dispersion correction -0.033181209 Eh

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