GENERAL INFO

Title: Silafluofen_CONF710_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444572
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 C9 1.881457
Si1 C7 1.882178
Si1 C5 1.891567
Si1 C8 1.883721
F2 C21 1.340748
O3 C16 1.345669
O3 C22 1.421652
O4 C24 1.369246
O4 C19 1.362024
C5 H30 1.096710
C5 H31 1.095376
C5 C6 1.527390
C6 H32 1.095323
C6 H33 1.093172
C6 C10 1.532570
C7 C11 1.400390
C7 C12 1.394070
C8 H34 1.092647
C8 H36 1.092085
C8 H35 1.091876
C9 H39 1.092217
C9 H38 1.091936
C9 H37 1.092547
C10 C13 1.503305
C10 H41 1.093753
C10 H40 1.092919
C11 H42 1.084659
C11 C14 1.382633
C12 H43 1.084358
C12 C15 1.390464
C13 C17 1.393134
C13 C18 1.390807
C14 H44 1.083609
C14 C16 1.396785
C15 H45 1.081727
C15 C16 1.392311
C17 C19 1.385322
C17 H46 1.084368
C18 C20 1.389209
C18 H47 1.082780
C19 C21 1.388616
C20 H48 1.082582
C20 C21 1.377239
C22 H49 1.095342
C22 C23 1.508200
C22 H50 1.095261
C23 H52 1.090203
C23 H51 1.090564
C23 H53 1.090489
C24 C25 1.389736
C24 C26 1.387785
C25 C27 1.387742
C25 H54 1.082884
C26 C28 1.387300
C26 H55 1.082878
C27 C29 1.388313
C27 H56 1.082794
C28 H57 1.082395
C28 C29 1.387996
C29 H58 1.081986

Solvation input

CPCM Dielectric -0.02367337Eh

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 -1510.07136911 Eh
Nuclear Repulsion 2770.82767804 Eh
Electronic Energy -4280.89904715 Eh
One Electron Energy -7571.43099758 Eh
Two Electron Energy 3290.53195043 Eh
Potential Energy -3013.98184994 Eh
Kinetic Energy 1503.91048083 Eh
Virial Ratio 2.00409658
Dispersion correction -0.028658022 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.36820 4.59345 0.22525
y 37.06797 -35.43893 1.62904
z 11.52556 -11.65279 -0.12723
μ [Debye] 4.19258

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07136911 Eh
Final Single Point Energy -1510.10002713
CPCM Dielectric -0.02367337 Eh
Nuclear Repulsion 2770.82767804 Eh
Dispersion correction -0.028658022 Eh

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