GENERAL INFO

Title: Silafluofen_CONF295_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/463643
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 C9 1.881077
Si1 C7 1.882771
Si1 C8 1.883786
Si1 C5 1.888947
F2 C21 1.341035
O3 C22 1.422749
O3 C16 1.347586
O4 C19 1.362047
O4 C24 1.370311
C5 H31 1.095100
C5 C6 1.525944
C5 H30 1.096693
C6 C10 1.536623
C6 H32 1.094317
C6 H33 1.094462
C7 C11 1.393042
C7 C12 1.400751
C8 H35 1.092357
C8 H36 1.092146
C8 H34 1.092382
C9 H39 1.091958
C9 H38 1.092076
C9 H37 1.092636
C10 H41 1.093019
C10 C13 1.501642
C10 H40 1.092711
C11 H42 1.084382
C11 C14 1.390987
C12 H43 1.085055
C12 C15 1.382444
C13 C17 1.391637
C13 C18 1.392304
C14 H44 1.081978
C14 C16 1.392545
C15 C16 1.396932
C15 H45 1.083613
C17 H46 1.083704
C17 C19 1.387270
C18 H47 1.083151
C18 C20 1.387250
C19 C21 1.387265
C20 H48 1.082620
C20 C21 1.378731
C22 H50 1.094222
C22 H49 1.090076
C22 C23 1.514234
C23 H51 1.091021
C23 H52 1.090639
C23 H53 1.090248
C24 C25 1.388264
C24 C26 1.390258
C25 C27 1.387427
C25 H54 1.082895
C26 C28 1.387901
C26 H55 1.082718
C27 H56 1.082434
C27 C29 1.387985
C28 H57 1.082850
C28 C29 1.388023
C29 H58 1.082229

Solvation input

CPCM Dielectric -0.02357528Eh

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 -1510.06821249 Eh
Nuclear Repulsion 2906.61718817 Eh
Electronic Energy -4416.68540066 Eh
One Electron Energy -7843.21861667 Eh
Two Electron Energy 3426.53321601 Eh
Potential Energy -3013.97262884 Eh
Kinetic Energy 1503.90441636 Eh
Virial Ratio 2.00409853
Dispersion correction -0.032512429 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.54493 14.74160 -0.80333
y 29.87814 -28.34806 1.53008
z -4.73590 3.78718 -0.94872
μ [Debye] 5.01097

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06821249 Eh
Final Single Point Energy -1510.10072492
CPCM Dielectric -0.02357528 Eh
Nuclear Repulsion 2906.61718817 Eh
Dispersion correction -0.032512429 Eh

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