GENERAL INFO

Title: Silafluofen_CONF62_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408475
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 1.881914
Si1 C7 1.881749
Si1 C9 1.881594
Si1 C5 1.894426
F2 C21 1.340866
O3 C16 1.349509
O3 C22 1.423305
O4 C19 1.365321
O4 C24 1.372957
C5 C6 1.533767
C5 H30 1.095191
C5 H31 1.094909
C6 H33 1.095913
C6 H32 1.093906
C6 C10 1.531582
C7 C11 1.400960
C7 C12 1.393522
C8 H34 1.091599
C8 H35 1.092180
C8 H36 1.092132
C9 H39 1.091466
C9 H37 1.091864
C9 H38 1.092116
C10 H40 1.092889
C10 C13 1.500425
C10 H41 1.091856
C11 C14 1.381534
C11 H42 1.084545
C12 H43 1.084416
C12 C15 1.392196
C13 C18 1.391457
C13 C17 1.392293
C14 H44 1.083242
C14 C16 1.397240
C15 C16 1.392128
C15 H45 1.082695
C17 C19 1.385991
C17 H46 1.084376
C18 C20 1.387664
C18 H47 1.082644
C19 C21 1.387803
C20 C21 1.377732
C20 H48 1.082307
C22 C23 1.507943
C22 H50 1.094886
C22 H49 1.094045
C23 H52 1.090168
C23 H53 1.089710
C23 H51 1.090154
C24 C26 1.387855
C24 C25 1.389315
C25 C27 1.388065
C25 H54 1.082185
C26 C28 1.387296
C26 H55 1.082600
C27 C29 1.388438
C27 H56 1.082158
C28 C29 1.388229
C28 H57 1.082053
C29 H58 1.081595

Solvation input

CPCM Dielectric -0.02532965Eh

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 -1510.05319690 Eh
Nuclear Repulsion 2975.77031161 Eh
Electronic Energy -4485.82350851 Eh
One Electron Energy -7981.33999888 Eh
Two Electron Energy 3495.51649036 Eh
Potential Energy -3013.97014532 Eh
Kinetic Energy 1503.91694842 Eh
Virial Ratio 2.00408018
Dispersion correction -0.034596058 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.23669 16.58546 -0.65124
y 25.83014 -25.02828 0.80187
z 0.57021 -0.02021 0.55000
μ [Debye] 2.97466

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.0531969 Eh
Final Single Point Energy -1510.08779296
CPCM Dielectric -0.02532965 Eh
Nuclear Repulsion 2975.77031161 Eh
Dispersion correction -0.034596058 Eh

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