GENERAL INFO

Title: Silafluofen_CONF902_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404450
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 1.883345
Si1 C9 1.883725
Si1 C8 1.881626
Si1 C5 1.893154
F2 C21 1.340539
O3 C22 1.421104
O3 C16 1.346231
O4 C24 1.368490
O4 C19 1.361762
C5 H31 1.096426
C5 H30 1.095830
C5 C6 1.527413
C6 H33 1.094894
C6 C10 1.522105
C6 H32 1.093844
C7 C12 1.395193
C7 C11 1.399404
C8 H35 1.092578
C8 H34 1.091904
C8 H36 1.091937
C9 H39 1.092075
C9 H38 1.092150
C9 H37 1.092651
C10 H40 1.095041
C10 H41 1.094496
C10 C13 1.509366
C11 H42 1.084274
C11 C14 1.383245
C12 H43 1.084680
C12 C15 1.389574
C13 C18 1.395193
C13 C17 1.390927
C14 H44 1.083620
C14 C16 1.395851
C15 H45 1.081821
C15 C16 1.393208
C17 H46 1.082480
C17 C19 1.389791
C18 C20 1.384562
C18 H47 1.083219
C19 C21 1.384458
C20 H48 1.082626
C20 C21 1.379567
C22 C23 1.508197
C22 H50 1.095435
C22 H49 1.095201
C23 H51 1.090182
C23 H53 1.090474
C23 H52 1.090625
C24 C25 1.388169
C24 C26 1.389787
C25 C27 1.387200
C25 H54 1.082877
C26 C28 1.387831
C26 H55 1.082622
C27 C29 1.388118
C27 H56 1.082383
C28 C29 1.388570
C28 H57 1.082634
C29 H58 1.082379

Solvation input

CPCM Dielectric -0.02401234Eh

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 -1510.07012798 Eh
Nuclear Repulsion 2833.32320781 Eh
Electronic Energy -4343.39333578 Eh
One Electron Energy -7696.21941223 Eh
Two Electron Energy 3352.82607645 Eh
Potential Energy -3013.97352521 Eh
Kinetic Energy 1503.90339724 Eh
Virial Ratio 2.00410048
Dispersion correction -0.029263524 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.06913 14.70845 -0.36069
y 30.78740 -30.08390 0.70350
z 9.77543 -9.46027 0.31516
μ [Debye] 2.16328

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07012798 Eh
Final Single Point Energy -1510.0993915
CPCM Dielectric -0.02401234 Eh
Nuclear Repulsion 2833.32320781 Eh
Dispersion correction -0.029263524 Eh

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