GENERAL INFO

Title: Silafluofen_CONF339_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415519
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 1.882268
Si1 C9 1.883860
Si1 C8 1.884995
Si1 C5 1.898335
F2 C21 1.341207
O3 C16 1.346553
O3 C22 1.421615
O4 C24 1.371497
O4 C19 1.361040
C5 H30 1.096106
C5 C6 1.529568
C5 H31 1.096414
C6 H33 1.094330
C6 H32 1.094749
C6 C10 1.528939
C7 C12 1.394841
C7 C11 1.398922
C8 H34 1.092226
C8 H35 1.092064
C8 H36 1.092790
C9 H38 1.092660
C9 H37 1.092668
C9 H39 1.090639
C10 H41 1.091799
C10 H40 1.093745
C10 C13 1.502155
C11 H42 1.084264
C11 C14 1.383819
C12 H43 1.085150
C12 C15 1.389376
C13 C18 1.392064
C13 C17 1.392064
C14 H44 1.083401
C14 C16 1.395652
C15 H45 1.081802
C15 C16 1.393468
C17 H46 1.084250
C17 C19 1.387521
C18 C20 1.387655
C18 H47 1.083026
C19 C21 1.387556
C20 H48 1.082693
C20 C21 1.378112
C22 C23 1.508325
C22 H50 1.095220
C22 H49 1.095127
C23 H53 1.090115
C23 H52 1.090495
C23 H51 1.090786
C24 C25 1.386209
C24 C26 1.389266
C25 H54 1.082964
C25 C27 1.388645
C26 C28 1.386461
C26 H55 1.083202
C27 C29 1.387439
C27 H56 1.082575
C28 C29 1.389527
C28 H57 1.082229
C29 H58 1.082081

Solvation input

CPCM Dielectric -0.02410474Eh

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 -1510.07061382 Eh
Nuclear Repulsion 2898.04954731 Eh
Electronic Energy -4408.12016113 Eh
One Electron Energy -7826.39150583 Eh
Two Electron Energy 3418.27134470 Eh
Potential Energy -3013.97363823 Eh
Kinetic Energy 1503.90302441 Eh
Virial Ratio 2.00410106
Dispersion correction -0.031651934 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.23257 16.48523 -0.74734
y 31.24194 -29.90934 1.33260
z 11.48362 -10.30803 1.17560
μ [Debye] 4.90005

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07061382 Eh
Final Single Point Energy -1510.10226575
CPCM Dielectric -0.02410474 Eh
Nuclear Repulsion 2898.04954731 Eh
Dispersion correction -0.031651934 Eh

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