GENERAL INFO

Title: Silafluofen_CONF385_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415501
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 1.882125
Si1 C7 1.883832
Si1 C9 1.880581
Si1 C5 1.893274
F2 C21 1.339335
O3 C22 1.423039
O3 C16 1.348460
O4 C19 1.364322
O4 C24 1.368201
C5 C6 1.526381
C5 H30 1.095006
C5 H31 1.096501
C6 H32 1.094004
C6 H33 1.094399
C6 C10 1.530440
C7 C12 1.395732
C7 C11 1.399055
C8 H34 1.092520
C8 H36 1.092212
C8 H35 1.092029
C9 H39 1.091981
C9 H37 1.092463
C9 H38 1.091988
C10 C13 1.502702
C10 H41 1.094191
C10 H40 1.092677
C11 C14 1.383711
C11 H42 1.084542
C12 H43 1.084762
C12 C15 1.389133
C13 C18 1.390840
C13 C17 1.393173
C14 H44 1.083713
C14 C16 1.395555
C15 C16 1.393044
C15 H45 1.082348
C17 C19 1.384190
C17 H46 1.084743
C18 C20 1.388519
C18 H47 1.082795
C19 C21 1.387857
C20 C21 1.377879
C20 H48 1.082577
C22 H49 1.094348
C22 C23 1.514016
C22 H50 1.090087
C23 H53 1.090640
C23 H52 1.090922
C23 H51 1.090217
C24 C26 1.389793
C24 C25 1.390303
C25 C27 1.388774
C25 H54 1.082292
C26 C28 1.386638
C26 H55 1.083046
C27 C29 1.387802
C27 H56 1.082559
C28 C29 1.388798
C28 H57 1.082560
C29 H58 1.082043

Solvation input

CPCM Dielectric -0.02319717Eh

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 -1510.06834558 Eh
Nuclear Repulsion 2907.80708473 Eh
Electronic Energy -4417.87543031 Eh
One Electron Energy -7845.17419258 Eh
Two Electron Energy 3427.29876228 Eh
Potential Energy -3013.97848936 Eh
Kinetic Energy 1503.91014378 Eh
Virial Ratio 2.00409479
Dispersion correction -0.032410728 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.80289 17.22560 -0.57729
y 24.67395 -24.36143 0.31252
z 2.31531 -2.08391 0.23139
μ [Debye] 1.76921

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06834558 Eh
Final Single Point Energy -1510.1007563
CPCM Dielectric -0.02319717 Eh
Nuclear Repulsion 2907.80708473 Eh
Dispersion correction -0.032410728 Eh

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