GENERAL INFO

Title: Silafluofen_CONF149_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408776
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 1.884197
Si1 C9 1.881320
Si1 C8 1.883975
Si1 C5 1.887828
F2 C21 1.341129
O3 C22 1.422241
O3 C16 1.345840
O4 C24 1.367681
O4 C19 1.363979
C5 H31 1.094379
C5 H30 1.095230
C5 C6 1.532687
C6 H32 1.095561
C6 H33 1.092512
C6 C10 1.536810
C7 C11 1.394908
C7 C12 1.398842
C8 H35 1.092423
C8 H36 1.092207
C8 H34 1.092622
C9 H39 1.092117
C9 H38 1.092634
C9 H37 1.091671
C10 H40 1.092901
C10 H41 1.092474
C10 C13 1.503163
C11 C14 1.388849
C11 H42 1.084809
C12 H43 1.084282
C12 C15 1.384232
C13 C17 1.394452
C13 C18 1.391466
C14 C16 1.393024
C14 H44 1.081745
C15 H45 1.083671
C15 C16 1.396133
C17 H46 1.084221
C17 C19 1.382917
C18 H47 1.082589
C18 C20 1.390014
C19 C21 1.389446
C20 C21 1.376585
C20 H48 1.082711
C22 C23 1.508098
C22 H50 1.095253
C22 H49 1.095648
C23 H53 1.090761
C23 H51 1.090576
C23 H52 1.090171
C24 C26 1.389350
C24 C25 1.387807
C25 H54 1.083647
C25 C27 1.389616
C26 H55 1.082947
C26 C28 1.385568
C27 C29 1.387361
C27 H56 1.081663
C28 C29 1.388844
C28 H57 1.082449
C29 H58 1.082051

Solvation input

CPCM Dielectric -0.02238745Eh

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 -1510.06905058 Eh
Nuclear Repulsion 3005.53273502 Eh
Electronic Energy -4515.60178560 Eh
One Electron Energy -8041.65761069 Eh
Two Electron Energy 3526.05582509 Eh
Potential Energy -3013.97769966 Eh
Kinetic Energy 1503.90864907 Eh
Virial Ratio 2.00409626
Dispersion correction -0.034941322 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.64663 18.81507 -0.83156
y 14.68952 -14.85460 -0.16508
z 4.27414 -3.70741 0.56673
μ [Debye] 2.59205

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06905058 Eh
Final Single Point Energy -1510.1039919
CPCM Dielectric -0.02238745 Eh
Nuclear Repulsion 3005.53273502 Eh
Dispersion correction -0.034941322 Eh

Report data Creative Commons License
This HTML file Creative Commons License