GENERAL INFO

Title: Silafluofen_CONF161_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404632
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 1.882046
Si1 C9 1.881153
Si1 C8 1.882599
Si1 C5 1.889490
F2 C21 1.339998
O3 C16 1.345265
O3 C22 1.420648
O4 C19 1.365609
O4 C24 1.366543
C5 H31 1.094054
C5 H30 1.096193
C5 C6 1.536231
C6 H32 1.095945
C6 H33 1.092268
C6 C10 1.534887
C7 C12 1.401449
C7 C11 1.392767
C8 H36 1.092296
C8 H34 1.091940
C8 H35 1.092553
C9 H38 1.091886
C9 H37 1.092016
C9 H39 1.092509
C10 H41 1.093151
C10 H40 1.092748
C10 C13 1.503565
C11 C14 1.392003
C11 H42 1.084440
C12 H43 1.085074
C12 C15 1.380644
C13 C17 1.394977
C13 C18 1.390549
C14 H44 1.081880
C14 C16 1.391977
C15 C16 1.396656
C15 H45 1.083565
C17 H46 1.084318
C17 C19 1.381837
C18 H47 1.082946
C18 C20 1.390620
C19 C21 1.388363
C20 C21 1.375909
C20 H48 1.082599
C22 H49 1.095671
C22 H50 1.093592
C22 C23 1.508490
C23 H52 1.090746
C23 H53 1.090996
C23 H51 1.090254
C24 C25 1.391219
C24 C26 1.388917
C25 H54 1.082896
C25 C27 1.384985
C26 H55 1.082358
C26 C28 1.389566
C27 C29 1.389405
C27 H56 1.082426
C28 H57 1.082521
C28 C29 1.386176
C29 H58 1.081932

Solvation input

CPCM Dielectric -0.02528060Eh

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 -1510.06930196 Eh
Nuclear Repulsion 3037.61201091 Eh
Electronic Energy -4547.68131287 Eh
One Electron Energy -8106.75555728 Eh
Two Electron Energy 3559.07424441 Eh
Potential Energy -3013.98191926 Eh
Kinetic Energy 1503.91261730 Eh
Virial Ratio 2.00409378
Dispersion correction -0.035977090 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.01396 18.49035 -0.52361
y 9.44663 -9.70481 -0.25818
z -3.15239 2.21718 -0.93521
μ [Debye] 2.80226

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06930196 Eh
Final Single Point Energy -1510.10527905
CPCM Dielectric -0.0252806 Eh
Nuclear Repulsion 3037.61201091 Eh
Dispersion correction -0.035977090 Eh

Report data Creative Commons License
This HTML file Creative Commons License