GENERAL INFO

Title: Silafluofen_CONF665_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/407369
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 1.883268
Si1 C7 1.881833
Si1 C5 1.890485
Si1 C8 1.882694
F2 C21 1.340974
O3 C16 1.345455
O3 C22 1.421261
O4 C19 1.362294
O4 C24 1.369597
C5 H31 1.095653
C5 C6 1.527395
C5 H30 1.096401
C6 H32 1.095147
C6 C10 1.533417
C6 H33 1.093266
C7 C11 1.401287
C7 C12 1.392528
C8 H35 1.092782
C8 H34 1.091976
C8 H36 1.091728
C9 H39 1.092213
C9 H37 1.092414
C9 H38 1.092647
C10 C13 1.502956
C10 H41 1.093600
C10 H40 1.092895
C11 H42 1.085182
C11 C14 1.381436
C12 C15 1.391744
C12 H43 1.084230
C13 C18 1.390823
C13 C17 1.393097
C14 H44 1.083631
C14 C16 1.397518
C15 H45 1.081853
C15 C16 1.391615
C17 C19 1.385542
C17 H46 1.084401
C18 C20 1.389096
C18 H47 1.082805
C19 C21 1.388440
C20 H48 1.082600
C20 C21 1.377313
C22 H49 1.095328
C22 H50 1.095364
C22 C23 1.508583
C23 H51 1.090636
C23 H53 1.090531
C23 H52 1.090150
C24 C25 1.389915
C24 C26 1.387694
C25 H54 1.082954
C25 C27 1.387744
C26 C28 1.387462
C26 H55 1.082905
C27 H56 1.082738
C27 C29 1.388458
C28 H57 1.082409
C28 C29 1.388116
C29 H58 1.082038

Solvation input

CPCM Dielectric -0.02369852Eh

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 -1510.07163185 Eh
Nuclear Repulsion 2761.01382862 Eh
Electronic Energy -4271.08546047 Eh
One Electron Energy -7551.88094734 Eh
Two Electron Energy 3280.79548687 Eh
Potential Energy -3013.97725967 Eh
Kinetic Energy 1503.90562781 Eh
Virial Ratio 2.00409999
Dispersion correction -0.028515862 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.99987 4.27473 0.27485
y 38.17173 -36.36212 1.80961
z 13.16727 -12.98593 0.18134
μ [Debye] 4.67520

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07163185 Eh
Final Single Point Energy -1510.10014772
CPCM Dielectric -0.02369852 Eh
Nuclear Repulsion 2761.01382862 Eh
Dispersion correction -0.028515862 Eh

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