GENERAL INFO

Title: Silafluofen_CONF382_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404544
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 1.881334
Si1 C7 1.883283
Si1 C9 1.882849
Si1 C5 1.896671
F2 C21 1.340841
O3 C16 1.346380
O3 C22 1.421747
O4 C24 1.369674
O4 C19 1.360530
C5 H30 1.095607
C5 H31 1.096145
C5 C6 1.526009
C6 H32 1.093668
C6 H33 1.095292
C6 C10 1.532071
C7 C12 1.394540
C7 C11 1.399689
C8 H35 1.091988
C8 H36 1.091968
C8 H34 1.092415
C9 H38 1.092068
C9 H37 1.092046
C9 H39 1.092617
C10 H40 1.093265
C10 H41 1.092789
C10 C13 1.501979
C11 C14 1.383159
C11 H42 1.084541
C12 C15 1.390176
C12 H43 1.084404
C13 C18 1.390938
C13 C17 1.392728
C14 C16 1.396234
C14 H44 1.083581
C15 H45 1.081851
C15 C16 1.392460
C17 C19 1.386422
C17 H46 1.083960
C18 C20 1.388135
C18 H47 1.082955
C19 C21 1.388625
C20 H48 1.082642
C20 C21 1.377363
C22 C23 1.508429
C22 H49 1.095234
C22 H50 1.095408
C23 H51 1.090465
C23 H53 1.090009
C23 H52 1.090798
C24 C26 1.387572
C24 C25 1.389721
C25 C27 1.387568
C25 H54 1.082942
C26 H55 1.082745
C26 C28 1.387507
C27 H56 1.081876
C27 C29 1.388170
C28 H57 1.082277
C28 C29 1.387447
C29 H58 1.082061

Solvation input

CPCM Dielectric -0.02288532Eh

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 -1510.07089482 Eh
Nuclear Repulsion 2870.02520112 Eh
Electronic Energy -4380.09609594 Eh
One Electron Energy -7769.83153405 Eh
Two Electron Energy 3389.73543810 Eh
Potential Energy -3013.98425965 Eh
Kinetic Energy 1503.91336483 Eh
Virial Ratio 2.00409434
Dispersion correction -0.030022103 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.00309 17.29069 -0.71240
y 24.66713 -24.06733 0.59980
z 10.95136 -10.75284 0.19852
μ [Debye] 2.42030

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07089482 Eh
Final Single Point Energy -1510.10091692
CPCM Dielectric -0.02288532 Eh
Nuclear Repulsion 2870.02520112 Eh
Dispersion correction -0.030022103 Eh

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