GENERAL INFO

Title: Silafluofen_CONF297_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444684
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 1.881987
Si1 C9 1.885551
Si1 C7 1.881290
Si1 C5 1.894568
F2 C21 1.341446
O3 C16 1.345993
O3 C22 1.420808
O4 C19 1.362764
O4 C24 1.368416
C5 H31 1.095959
C5 C6 1.531323
C5 H30 1.095962
C6 C10 1.527125
C6 H32 1.094744
C6 H33 1.093475
C7 C12 1.401335
C7 C11 1.391921
C8 H34 1.092175
C8 H35 1.092553
C8 H36 1.091929
C9 H37 1.092591
C9 H38 1.092577
C9 H39 1.092046
C10 H40 1.093679
C10 H41 1.095259
C10 C13 1.507339
C11 H42 1.084343
C11 C14 1.391994
C12 H43 1.085535
C12 C15 1.381199
C13 C17 1.390859
C13 C18 1.393729
C14 H44 1.081920
C14 C16 1.391592
C15 C16 1.397658
C15 H45 1.083621
C17 C19 1.388715
C17 H46 1.083341
C18 H47 1.082746
C18 C20 1.385749
C19 C21 1.385813
C20 H48 1.082694
C20 C21 1.378650
C22 H50 1.095312
C22 C23 1.508546
C22 H49 1.095533
C23 H52 1.090644
C23 H51 1.090088
C23 H53 1.090500
C24 C25 1.389817
C24 C26 1.387878
C25 C27 1.387777
C25 H54 1.083221
C26 C28 1.387291
C26 H55 1.082888
C27 H56 1.082529
C27 C29 1.388326
C28 H57 1.082448
C28 C29 1.388154
C29 H58 1.082001

Solvation input

CPCM Dielectric -0.02515947Eh

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 -1510.06827472 Eh
Nuclear Repulsion 2985.52080849 Eh
Electronic Energy -4495.58908321 Eh
One Electron Energy -8001.50373933 Eh
Two Electron Energy 3505.91465612 Eh
Potential Energy -3013.96448270 Eh
Kinetic Energy 1503.89620798 Eh
Virial Ratio 2.00410405
Dispersion correction -0.034581345 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.47845 23.74056 -1.73789
y 13.23040 -13.11558 0.11482
z 5.01846 -4.62624 0.39221
μ [Debye] 4.53785

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06827472 Eh
Final Single Point Energy -1510.10285606
CPCM Dielectric -0.02515947 Eh
Nuclear Repulsion 2985.52080849 Eh
Dispersion correction -0.034581345 Eh

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