GENERAL INFO

Title: Silafluofen_CONF344_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408522
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 1.884456
Si1 C9 1.884318
Si1 C7 1.887017
Si1 C5 1.887606
F2 C21 1.341644
O3 C22 1.422175
O3 C16 1.351281
O4 C24 1.371743
O4 C19 1.368330
C5 H30 1.095845
C5 H31 1.095401
C5 C6 1.527259
C6 C10 1.530854
C6 H33 1.092965
C6 H32 1.094387
C7 C11 1.394279
C7 C12 1.400851
C8 H35 1.091757
C8 H36 1.092155
C8 H34 1.091745
C9 H37 1.091633
C9 H38 1.091560
C9 H39 1.092030
C10 H41 1.093411
C10 C13 1.503719
C10 H40 1.092416
C11 H42 1.084441
C11 C14 1.391211
C12 H43 1.085066
C12 C15 1.382619
C13 C18 1.390124
C13 C17 1.395191
C14 C16 1.391955
C14 H44 1.081678
C15 H45 1.083379
C15 C16 1.395431
C17 H46 1.084127
C17 C19 1.382479
C18 C20 1.390531
C18 H47 1.082611
C19 C21 1.388954
C20 H48 1.082246
C20 C21 1.375572
C22 C23 1.509076
C22 H50 1.094788
C22 H49 1.094769
C23 H51 1.089580
C23 H53 1.090170
C23 H52 1.090215
C24 C26 1.390131
C24 C25 1.388267
C25 H54 1.082883
C25 C27 1.389119
C26 C28 1.385480
C26 H55 1.082808
C27 H56 1.082071
C27 C29 1.386598
C28 C29 1.389705
C28 H57 1.082193
C29 H58 1.081587

Solvation input

CPCM Dielectric -0.02791082Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Si 2.4700
F 1.7300
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1510.05475990 Eh
Nuclear Repulsion 2897.02390205 Eh
Electronic Energy -4407.07866195 Eh
One Electron Energy -7824.77086369 Eh
Two Electron Energy 3417.69220175 Eh
Potential Energy -3013.95929874 Eh
Kinetic Energy 1503.90453884 Eh
Virial Ratio 2.00408950
Dispersion correction -0.030784593 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.02435 16.83307 -1.19128
y 28.45056 -27.25743 1.19312
z 7.04954 -6.75562 0.29392
μ [Debye] 4.35018

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.0547599 Eh
Final Single Point Energy -1510.08554449
CPCM Dielectric -0.02791082 Eh
Nuclear Repulsion 2897.02390205 Eh
Dispersion correction -0.030784593 Eh

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