GENERAL INFO

Title: Silafluofen_CONF40_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/463686
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 1.881865
Si1 C7 1.885858
Si1 C9 1.882809
Si1 C5 1.892179
F2 C21 1.340329
O3 C16 1.345345
O3 C22 1.421630
O4 C24 1.367914
O4 C19 1.364247
C5 H31 1.095430
C5 H30 1.096054
C5 C6 1.528622
C6 H32 1.093897
C6 H33 1.093091
C6 C10 1.530283
C7 C11 1.395369
C7 C12 1.400174
C8 H36 1.091989
C8 H34 1.091921
C8 H35 1.092602
C9 H38 1.092221
C9 H37 1.092187
C9 H39 1.092649
C10 C13 1.504774
C10 H41 1.094279
C10 H40 1.092841
C11 H42 1.084415
C11 C14 1.390321
C12 H43 1.084258
C12 C15 1.383185
C13 C18 1.389801
C13 C17 1.395377
C14 C16 1.392676
C14 H44 1.081756
C15 C16 1.396178
C15 H45 1.083441
C17 H46 1.084126
C17 C19 1.382885
C18 H47 1.082799
C18 C20 1.389546
C19 C21 1.390137
C20 H48 1.082550
C20 C21 1.375711
C22 C23 1.508118
C22 H49 1.095339
C22 H50 1.095488
C23 H51 1.090155
C23 H52 1.090664
C23 H53 1.090382
C24 C25 1.389835
C24 C26 1.387797
C25 C27 1.385684
C25 H54 1.083042
C26 H55 1.082891
C26 C28 1.388865
C27 H56 1.082544
C27 C29 1.389336
C28 H57 1.082340
C28 C29 1.386743
C29 H58 1.081918

Solvation input

CPCM Dielectric -0.02447132Eh

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 -1510.07102998 Eh
Nuclear Repulsion 2995.63780012 Eh
Electronic Energy -4505.70883010 Eh
One Electron Energy -8022.29907316 Eh
Two Electron Energy 3516.59024306 Eh
Potential Energy -3013.98201905 Eh
Kinetic Energy 1503.91098907 Eh
Virial Ratio 2.00409601
Dispersion correction -0.034525553 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.85138 16.96094 -0.89045
y 21.59231 -21.31254 0.27977
z -0.75868 0.24997 -0.50872
μ [Debye] 2.70192

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07102998 Eh
Final Single Point Energy -1510.10555553
CPCM Dielectric -0.02447132 Eh
Nuclear Repulsion 2995.63780012 Eh
Dispersion correction -0.034525553 Eh

Report data Creative Commons License
This HTML file Creative Commons License