GENERAL INFO

Title: Silafluofen_CONF684_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404471
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 1.882537
Si1 C9 1.881198
Si1 C7 1.883929
Si1 C5 1.893196
F2 C21 1.339593
O3 C16 1.345939
O3 C22 1.421113
O4 C19 1.364335
O4 C24 1.368829
C5 H30 1.095518
C5 C6 1.525991
C5 H31 1.096441
C6 H33 1.094293
C6 H32 1.094194
C6 C10 1.530426
C7 C11 1.393737
C7 C12 1.401594
C8 H35 1.092572
C8 H34 1.092234
C8 H36 1.092111
C9 H37 1.092590
C9 H39 1.091994
C9 H38 1.091896
C10 H41 1.094324
C10 H40 1.092656
C10 C13 1.503668
C11 H42 1.084519
C11 C14 1.391044
C12 H43 1.084744
C12 C15 1.382167
C13 C18 1.391321
C13 C17 1.392917
C14 H44 1.081838
C14 C16 1.392290
C15 C16 1.396321
C15 H45 1.083641
C17 C19 1.384123
C17 H46 1.084613
C18 C20 1.388898
C18 H47 1.082899
C19 C21 1.386920
C20 H48 1.082625
C20 C21 1.378025
C22 C23 1.508564
C22 H49 1.095270
C22 H50 1.095390
C23 H52 1.090171
C23 H51 1.090560
C23 H53 1.090571
C24 C26 1.389017
C24 C25 1.390100
C25 C27 1.388248
C25 H54 1.082443
C26 C28 1.386700
C26 H55 1.083026
C27 C29 1.387837
C27 H56 1.082674
C28 C29 1.388565
C28 H57 1.082501
C29 H58 1.082085

Solvation input

CPCM Dielectric -0.02392247Eh

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 -1510.07124717 Eh
Nuclear Repulsion 2841.77095864 Eh
Electronic Energy -4351.84220581 Eh
One Electron Energy -7713.77272480 Eh
Two Electron Energy 3361.93051899 Eh
Potential Energy -3013.98277311 Eh
Kinetic Energy 1503.91152594 Eh
Virial Ratio 2.00409580
Dispersion correction -0.029058003 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.51212 16.38189 -1.13023
y 34.66956 -33.13623 1.53333
z 3.91439 -4.15936 -0.24497
μ [Debye] 4.88167

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07124717 Eh
Final Single Point Energy -1510.10030517
CPCM Dielectric -0.02392247 Eh
Nuclear Repulsion 2841.77095864 Eh
Dispersion correction -0.029058003 Eh

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