GENERAL INFO

Title: Silafluofen_CONF581_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408640
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 1.883382
Si1 C5 1.888686
Si1 C9 1.881242
Si1 C7 1.883972
F2 C21 1.340724
O3 C16 1.346095
O3 C22 1.421212
O4 C24 1.368108
O4 C19 1.364803
C5 C6 1.530806
C5 H30 1.096271
C5 H31 1.094727
C6 H33 1.092980
C6 H32 1.095377
C6 C10 1.535288
C7 C11 1.401512
C7 C12 1.392627
C8 H36 1.092179
C8 H34 1.092553
C8 H35 1.092461
C9 H38 1.091903
C9 H39 1.092584
C9 H37 1.092046
C10 C13 1.503387
C10 H40 1.092758
C10 H41 1.093183
C11 H42 1.085285
C11 C14 1.381538
C12 H43 1.084307
C12 C15 1.391604
C13 C18 1.393055
C13 C17 1.392126
C14 C16 1.397023
C14 H44 1.083681
C15 H45 1.081841
C15 C16 1.392057
C17 H46 1.083856
C17 C19 1.386035
C18 C20 1.386993
C18 H47 1.083249
C19 C21 1.387253
C20 C21 1.378441
C20 H48 1.082592
C22 H49 1.095336
C22 C23 1.508496
C22 H50 1.095329
C23 H52 1.090156
C23 H53 1.090567
C23 H51 1.090534
C24 C26 1.389498
C24 C25 1.388571
C25 H54 1.082853
C25 C27 1.388959
C26 H55 1.082931
C26 C28 1.385574
C27 C29 1.386888
C27 H56 1.082487
C28 C29 1.389112
C28 H57 1.082446
C29 H58 1.081928

Solvation input

CPCM Dielectric -0.02346421Eh

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 -1510.07101254 Eh
Nuclear Repulsion 2844.58502147 Eh
Electronic Energy -4354.65603401 Eh
One Electron Energy -7719.97684682 Eh
Two Electron Energy 3365.32081281 Eh
Potential Energy -3013.97648610 Eh
Kinetic Energy 1503.90547357 Eh
Virial Ratio 2.00409969
Dispersion correction -0.029887656 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.82690 22.85562 -0.97129
y 15.09034 -13.83538 1.25497
z 9.84869 -10.26800 -0.41931
μ [Debye] 4.17208

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07101254 Eh
Final Single Point Energy -1510.10090019
CPCM Dielectric -0.02346421 Eh
Nuclear Repulsion 2844.58502147 Eh
Dispersion correction -0.029887656 Eh

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