GENERAL INFO

Title: Silafluofen_CONF557_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415462
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 C5 1.888996
Si1 C9 1.884448
Si1 C7 1.883289
Si1 C8 1.884285
F2 C21 1.340196
O3 C16 1.345311
O3 C22 1.421373
O4 C24 1.371396
O4 C19 1.363631
C5 H31 1.095737
C5 H30 1.094905
C5 C6 1.528932
C6 H32 1.093426
C6 C10 1.529713
C6 H33 1.093608
C7 C12 1.400881
C7 C11 1.393146
C8 H34 1.092374
C8 H36 1.092230
C8 H35 1.092774
C9 H39 1.092531
C9 H37 1.092709
C9 H38 1.092249
C10 C13 1.507863
C10 H41 1.095067
C10 H40 1.093120
C11 H42 1.084227
C11 C14 1.391556
C12 H43 1.084970
C12 C15 1.381732
C13 C18 1.392512
C13 C17 1.392335
C14 H44 1.081863
C14 C16 1.392248
C15 C16 1.397259
C15 H45 1.083633
C17 H46 1.083826
C17 C19 1.386123
C18 C20 1.387747
C18 H47 1.083084
C19 C21 1.386584
C20 H48 1.082636
C20 C21 1.378074
C22 H49 1.095219
C22 C23 1.508560
C22 H50 1.095295
C23 H52 1.090563
C23 H51 1.090079
C23 H53 1.090521
C24 C26 1.387382
C24 C25 1.390420
C25 C27 1.388015
C25 H54 1.083199
C26 C28 1.387851
C26 H55 1.082905
C27 H56 1.082887
C27 C29 1.388671
C28 C29 1.388066
C28 H57 1.082454
C29 H58 1.082033

Solvation input

CPCM Dielectric -0.02301348Eh

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 -1510.06949577 Eh
Nuclear Repulsion 2895.21069425 Eh
Electronic Energy -4405.28019003 Eh
One Electron Energy -7820.40813063 Eh
Two Electron Energy 3415.12794060 Eh
Potential Energy -3013.96908252 Eh
Kinetic Energy 1503.89958675 Eh
Virial Ratio 2.00410261
Dispersion correction -0.031857817 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.79483 13.84623 -0.94860
y 27.42137 -26.99787 0.42350
z 6.26365 -5.56924 0.69441
μ [Debye] 3.17612

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06949577 Eh
Final Single Point Energy -1510.10135359
CPCM Dielectric -0.02301348 Eh
Nuclear Repulsion 2895.21069425 Eh
Dispersion correction -0.031857817 Eh

Report data Creative Commons License
This HTML file Creative Commons License