GENERAL INFO

Title: Silafluofen_CONF477_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415483
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 1.884652
Si1 C8 1.880976
Si1 C9 1.883891
Si1 C5 1.886270
F2 C21 1.341194
O3 C22 1.421222
O3 C16 1.345892
O4 C19 1.361889
O4 C24 1.370002
C5 H31 1.096091
C5 H30 1.094819
C5 C6 1.530337
C6 H32 1.092955
C6 H33 1.095182
C6 C10 1.536445
C7 C11 1.401493
C7 C12 1.393128
C8 H34 1.092108
C8 H35 1.092586
C8 H36 1.091829
C9 H39 1.092555
C9 H37 1.092103
C9 H38 1.092977
C10 H41 1.092929
C10 H40 1.092859
C10 C13 1.502445
C11 C14 1.381638
C11 H42 1.085521
C12 H43 1.084363
C12 C15 1.391379
C13 C18 1.392959
C13 C17 1.391179
C14 C16 1.397080
C14 H44 1.083742
C15 H45 1.081850
C15 C16 1.392160
C17 H46 1.083859
C17 C19 1.388292
C18 H47 1.083125
C18 C20 1.386352
C19 C21 1.386595
C20 C21 1.379133
C20 H48 1.082604
C22 C23 1.508578
C22 H50 1.095353
C22 H49 1.095335
C23 H51 1.090471
C23 H53 1.090602
C23 H52 1.090179
C24 C26 1.389845
C24 C25 1.387398
C25 C27 1.387805
C25 H54 1.082891
C26 C28 1.387256
C26 H55 1.083010
C27 H56 1.082433
C27 C29 1.387979
C28 H57 1.082694
C28 C29 1.388616
C29 H58 1.082009

Solvation input

CPCM Dielectric -0.02438522Eh

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 -1510.06937869 Eh
Nuclear Repulsion 2921.21866660 Eh
Electronic Energy -4431.28804528 Eh
One Electron Energy -7872.61184481 Eh
Two Electron Energy 3441.32379952 Eh
Potential Energy -3013.97735219 Eh
Kinetic Energy 1503.90797351 Eh
Virial Ratio 2.00409693
Dispersion correction -0.032624831 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.07342 21.36461 -1.70880
y 20.51662 -19.71741 0.79922
z 6.68541 -6.37806 0.30735
μ [Debye] 4.85824

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06937869 Eh
Final Single Point Energy -1510.10200352
CPCM Dielectric -0.02438522 Eh
Nuclear Repulsion 2921.2186666 Eh
Dispersion correction -0.032624831 Eh

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