GENERAL INFO

Title: Silafluofen_CONF590_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408637
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 1.884192
Si1 C5 1.888373
Si1 C9 1.882015
Si1 C7 1.884902
F2 C21 1.341107
O3 C16 1.346471
O3 C22 1.421389
O4 C24 1.367101
O4 C19 1.364502
C5 H30 1.096141
C5 H31 1.095059
C5 C6 1.529539
C6 H32 1.095413
C6 H33 1.093249
C6 C10 1.535004
C7 C11 1.401716
C7 C12 1.392771
C8 H35 1.092218
C8 H36 1.092610
C8 H34 1.092452
C9 H37 1.092712
C9 H39 1.091914
C9 H38 1.091926
C10 C13 1.503186
C10 H40 1.092827
C10 H41 1.093148
C11 H42 1.085074
C11 C14 1.381680
C12 H43 1.084359
C12 C15 1.391567
C13 C17 1.391979
C13 C18 1.392823
C14 C16 1.397223
C14 H44 1.083751
C15 C16 1.392084
C15 H45 1.081829
C17 H46 1.083817
C17 C19 1.386016
C18 C20 1.387292
C18 H47 1.083253
C19 C21 1.387295
C20 C21 1.378816
C20 H48 1.082614
C22 H50 1.095283
C22 H49 1.095346
C22 C23 1.508669
C23 H52 1.090131
C23 H53 1.090553
C23 H51 1.090570
C24 C26 1.389745
C24 C25 1.388353
C25 H54 1.082888
C25 C27 1.389189
C26 H55 1.082955
C26 C28 1.385147
C27 C29 1.386665
C27 H56 1.082498
C28 C29 1.389277
C28 H57 1.082444
C29 H58 1.081851

Solvation input

CPCM Dielectric -0.02336232Eh

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 -1510.07160242 Eh
Nuclear Repulsion 2813.18210532 Eh
Electronic Energy -4323.25370774 Eh
One Electron Energy -7657.02898501 Eh
Two Electron Energy 3333.77527727 Eh
Potential Energy -3013.97134479 Eh
Kinetic Energy 1503.89974236 Eh
Virial Ratio 2.00410390
Dispersion correction -0.029161183 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.52091 23.48845 -1.03246
y 16.01407 -14.78651 1.22756
z 11.34245 -11.64435 -0.30190
μ [Debye] 4.14868

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07160242 Eh
Final Single Point Energy -1510.10076361
CPCM Dielectric -0.02336232 Eh
Nuclear Repulsion 2813.18210532 Eh
Dispersion correction -0.029161183 Eh

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