GENERAL INFO

Title: Silafluofen_CONF1030_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404652
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 C9 1.883564
Si1 C7 1.881897
Si1 C5 1.889473
Si1 C8 1.881834
F2 C21 1.341402
O3 C16 1.345780
O3 C22 1.421528
O4 C19 1.360830
O4 C24 1.367903
C5 H30 1.095955
C5 C6 1.526298
C5 H31 1.096485
C6 H32 1.094627
C6 H33 1.093883
C6 C10 1.533691
C7 C11 1.401095
C7 C12 1.392719
C8 H34 1.091927
C8 H36 1.091768
C8 H35 1.092727
C9 H39 1.092368
C9 H37 1.092831
C9 H38 1.092052
C10 H41 1.093175
C10 H40 1.093057
C10 C13 1.502975
C11 H42 1.085147
C11 C14 1.381898
C12 H43 1.084246
C12 C15 1.391130
C13 C17 1.391879
C13 C18 1.392995
C14 H44 1.083616
C14 C16 1.397395
C15 C16 1.391887
C15 H45 1.081764
C17 C19 1.388710
C17 H46 1.083719
C18 H47 1.083194
C18 C20 1.386604
C19 C21 1.387277
C20 C21 1.378472
C20 H48 1.082681
C22 H49 1.095244
C22 H50 1.095267
C22 C23 1.507881
C23 H52 1.090567
C23 H51 1.090548
C23 H53 1.090176
C24 C26 1.388445
C24 C25 1.389565
C25 H54 1.082582
C25 C27 1.388182
C26 C28 1.386868
C26 H55 1.082911
C27 C29 1.388154
C27 H56 1.082482
C28 C29 1.388138
C28 H57 1.082404
C29 H58 1.082024

Solvation input

CPCM Dielectric -0.02361235Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Si 2.4700
F 1.7300
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1510.07198601 Eh
Nuclear Repulsion 2680.35137650 Eh
Electronic Energy -4190.42336251 Eh
One Electron Energy -7390.83856641 Eh
Two Electron Energy 3200.41520390 Eh
Potential Energy -3013.97577960 Eh
Kinetic Energy 1503.90379360 Eh
Virial Ratio 2.00410145
Dispersion correction -0.026133790 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.41529 4.61303 0.19773
y 33.85702 -32.86303 0.99399
z 25.43027 -23.88645 1.54382
μ [Debye] 4.69407

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07198601 Eh
Final Single Point Energy -1510.0981198
CPCM Dielectric -0.02361235 Eh
Nuclear Repulsion 2680.3513765 Eh
Dispersion correction -0.026133790 Eh

Report data Creative Commons License
This HTML file Creative Commons License