GENERAL INFO

Title: Silafluofen_CONF184_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/463795
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
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 1.881536
Si1 C7 1.886211
Si1 C9 1.882040
Si1 C5 1.887306
F2 C21 1.340075
O3 C16 1.348032
O3 C22 1.424689
O4 C24 1.375198
O4 C19 1.367010
C5 C6 1.527946
C5 H30 1.094374
C5 H31 1.096313
C6 H33 1.094459
C6 H32 1.093620
C6 C10 1.530731
C7 C12 1.394256
C7 C11 1.399958
C8 H35 1.091608
C8 H36 1.091916
C8 H34 1.092148
C9 H38 1.091776
C9 H39 1.092107
C9 H37 1.091848
C10 H41 1.093799
C10 H40 1.092243
C10 C13 1.501596
C11 H42 1.084452
C11 C14 1.383581
C12 H43 1.084464
C12 C15 1.390127
C13 C17 1.393705
C13 C18 1.389787
C14 H44 1.083291
C14 C16 1.396108
C15 H45 1.081435
C15 C16 1.392401
C17 H46 1.084689
C17 C19 1.383827
C18 H47 1.082469
C18 C20 1.389181
C19 C21 1.388792
C20 H48 1.082292
C20 C21 1.377286
C22 C23 1.507331
C22 H50 1.094406
C22 H49 1.094789
C23 H51 1.090283
C23 H52 1.090572
C23 H53 1.089751
C24 C26 1.388263
C24 C25 1.389770
C25 C27 1.388942
C25 H54 1.082199
C26 H55 1.082575
C26 C28 1.387727
C27 C29 1.388150
C27 H56 1.082241
C28 C29 1.388459
C28 H57 1.082430
C29 H58 1.081624

Solvation input

CPCM Dielectric -0.02805537Eh

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 -1510.05409059 Eh
Nuclear Repulsion 2922.67909015 Eh
Electronic Energy -4432.73318074 Eh
One Electron Energy -7875.52132075 Eh
Two Electron Energy 3442.78814001 Eh
Potential Energy -3013.96928398 Eh
Kinetic Energy 1503.91519339 Eh
Virial Ratio 2.00408194
Dispersion correction -0.032838309 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.27430 15.38768 -0.88662
y 29.52568 -28.72036 0.80532
z -1.22534 0.47750 -0.74784
μ [Debye] 3.58917

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05409059 Eh
Final Single Point Energy -1510.0869289
CPCM Dielectric -0.02805537 Eh
Nuclear Repulsion 2922.67909015 Eh
Dispersion correction -0.032838309 Eh

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