GENERAL INFO

Title: Silafluofen_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415380
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 C7 1.886318
Si1 C9 1.881790
Si1 C8 1.884513
Si1 C5 1.885034
F2 C21 1.341507
O3 C16 1.350484
O3 C22 1.423830
O4 C19 1.362762
O4 C24 1.371622
C5 H31 1.094106
C5 H30 1.095714
C5 C6 1.531606
C6 H32 1.096072
C6 C10 1.535498
C6 H33 1.092267
C7 C11 1.396133
C7 C12 1.399545
C8 H36 1.092142
C8 H34 1.091845
C8 H35 1.092060
C9 H37 1.091644
C9 H39 1.092083
C9 H38 1.091548
C10 C13 1.501793
C10 H41 1.092564
C10 H40 1.092436
C11 H42 1.084987
C11 C14 1.390839
C12 H43 1.084169
C12 C15 1.383095
C13 C17 1.393560
C13 C18 1.390728
C14 C16 1.393451
C14 H44 1.081993
C15 H45 1.083388
C15 C16 1.395572
C17 H46 1.083791
C17 C19 1.384761
C18 C20 1.388960
C18 H47 1.082353
C19 C21 1.389961
C20 H48 1.082380
C20 C21 1.376184
C22 C23 1.513434
C22 H49 1.093684
C22 H50 1.089831
C23 H51 1.090578
C23 H52 1.090624
C23 H53 1.088307
C24 C26 1.389661
C24 C25 1.388900
C25 H54 1.081841
C25 C27 1.388893
C26 H55 1.082701
C26 C28 1.386508
C27 C29 1.387490
C27 H56 1.082222
C28 H57 1.082149
C28 C29 1.388922
C29 H58 1.081714

Solvation input

CPCM Dielectric -0.02529112Eh

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 -1510.05191391 Eh
Nuclear Repulsion 3066.08090133 Eh
Electronic Energy -4576.13281524 Eh
One Electron Energy -8162.72915938 Eh
Two Electron Energy 3586.59634414 Eh
Potential Energy -3013.95636573 Eh
Kinetic Energy 1503.90445183 Eh
Virial Ratio 2.00408767
Dispersion correction -0.037887016 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.64625 17.69223 -0.95402
y 13.27481 -13.47081 -0.19600
z -4.52804 4.17147 -0.35658
μ [Debye] 2.63628

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05191391 Eh
Final Single Point Energy -1510.08980092
CPCM Dielectric -0.02529112 Eh
Nuclear Repulsion 3066.08090133 Eh
Dispersion correction -0.037887016 Eh

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