GENERAL INFO

Title: Silafluofen_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/407259
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 1.883013
Si1 C9 1.880583
Si1 C8 1.881148
Si1 C5 1.884989
F2 C21 1.342539
O3 C22 1.423408
O3 C16 1.348653
O4 C24 1.373584
O4 C19 1.362915
C5 H30 1.095723
C5 C6 1.534803
C5 H31 1.093516
C6 H32 1.095921
C6 H33 1.091876
C6 C10 1.531761
C7 C11 1.395203
C7 C12 1.398514
C8 H35 1.091943
C8 H36 1.091629
C8 H34 1.091988
C9 H38 1.091658
C9 H37 1.092162
C9 H39 1.091757
C10 H40 1.092508
C10 H41 1.092819
C10 C13 1.504420
C11 C14 1.389593
C11 H42 1.085033
C12 H43 1.084099
C12 C15 1.384143
C13 C17 1.395408
C13 C18 1.389932
C14 C16 1.392971
C14 H44 1.081681
C15 H45 1.083441
C15 C16 1.395148
C17 C19 1.385357
C17 H46 1.083900
C18 C20 1.389886
C18 H47 1.082453
C19 C21 1.389657
C20 H48 1.082385
C20 C21 1.375071
C22 H50 1.094673
C22 C23 1.507969
C22 H49 1.093681
C23 H53 1.090243
C23 H52 1.090638
C23 H51 1.089613
C24 C25 1.386728
C24 C26 1.389449
C25 H54 1.082018
C25 C27 1.388382
C26 C28 1.387463
C26 H55 1.082796
C27 H56 1.082119
C27 C29 1.387485
C28 C29 1.389304
C28 H57 1.082106
C29 H58 1.081770

Solvation input

CPCM Dielectric -0.02606278Eh

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 -1510.05382342 Eh
Nuclear Repulsion 3047.12384760 Eh
Electronic Energy -4557.17767101 Eh
One Electron Energy -8125.83263481 Eh
Two Electron Energy 3568.65496380 Eh
Potential Energy -3013.97441637 Eh
Kinetic Energy 1503.92059295 Eh
Virial Ratio 2.00407816
Dispersion correction -0.036023331 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.65408 17.88428 -0.76980
y 11.27953 -11.79010 -0.51057
z -3.09596 2.45648 -0.63948
μ [Debye] 2.85566

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05382342 Eh
Final Single Point Energy -1510.08984675
CPCM Dielectric -0.02606278 Eh
Nuclear Repulsion 3047.1238476 Eh
Dispersion correction -0.036023331 Eh

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