GENERAL INFO

Title: Silafluofen_CONF37_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404549
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 C8 1.883364
Si1 C7 1.880894
Si1 C9 1.881978
Si1 C5 1.896628
F2 C21 1.340297
O3 C16 1.346132
O3 C22 1.422369
O4 C19 1.362887
O4 C24 1.367311
C5 H31 1.095416
C5 C6 1.534176
C5 H30 1.095765
C6 H33 1.095834
C6 H32 1.094142
C6 C10 1.531751
C7 C11 1.394200
C7 C12 1.399982
C8 H36 1.091980
C8 H34 1.092591
C8 H35 1.092292
C9 H38 1.092154
C9 H39 1.092541
C9 H37 1.092019
C10 H41 1.092013
C10 H40 1.093254
C10 C13 1.501391
C11 H42 1.084571
C11 C14 1.390712
C12 C15 1.381879
C12 H43 1.084692
C13 C18 1.392341
C13 C17 1.391575
C14 H44 1.082368
C14 C16 1.392877
C15 H45 1.083589
C15 C16 1.397406
C17 C19 1.386118
C17 H46 1.084427
C18 C20 1.387817
C18 H47 1.083149
C19 C21 1.386370
C20 C21 1.378908
C20 H48 1.082664
C22 C23 1.513474
C22 H50 1.093831
C22 H49 1.090401
C23 H53 1.090061
C23 H51 1.090861
C23 H52 1.090860
C24 C25 1.388369
C24 C26 1.389808
C25 C27 1.386692
C25 H54 1.082945
C26 C28 1.388089
C26 H55 1.082501
C27 C29 1.388584
C27 H56 1.082409
C28 C29 1.388260
C28 H57 1.082546
C29 H58 1.081931

Solvation input

CPCM Dielectric -0.02147263Eh

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 -1510.06699141 Eh
Nuclear Repulsion 2982.71416323 Eh
Electronic Energy -4492.78115464 Eh
One Electron Energy -7995.07397495 Eh
Two Electron Energy 3502.29282030 Eh
Potential Energy -3013.98170587 Eh
Kinetic Energy 1503.91471446 Eh
Virial Ratio 2.00409084
Dispersion correction -0.035307711 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.85570 17.32543 -0.53027
y 26.99896 -26.34918 0.64978
z 7.89452 -7.24557 0.64895
μ [Debye] 2.69542

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06699141 Eh
Final Single Point Energy -1510.10229912
CPCM Dielectric -0.02147263 Eh
Nuclear Repulsion 2982.71416323 Eh
Dispersion correction -0.035307711 Eh

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