GENERAL INFO

Title: Silafluofen_CONF174_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444736
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 C7 1.884866
Si1 C8 1.883599
Si1 C9 1.882369
Si1 C5 1.888156
F2 C21 1.340542
O3 C16 1.347130
O3 C22 1.422792
O4 C24 1.367994
O4 C19 1.365603
C5 H30 1.096306
C5 H31 1.094959
C5 C6 1.529803
C6 C10 1.534557
C6 H33 1.093034
C6 H32 1.095033
C7 C12 1.398723
C7 C11 1.395458
C8 H35 1.092564
C8 H34 1.092240
C8 H36 1.092498
C9 H39 1.091814
C9 H38 1.092163
C9 H37 1.092604
C10 H41 1.093366
C10 C13 1.503832
C10 H40 1.092777
C11 H42 1.084909
C11 C14 1.389112
C12 C15 1.383875
C12 H43 1.084411
C13 C18 1.390509
C13 C17 1.394958
C14 C16 1.393383
C14 H44 1.081312
C15 H45 1.083691
C15 C16 1.396155
C17 H46 1.084314
C17 C19 1.383117
C18 H47 1.082843
C18 C20 1.389815
C19 C21 1.389610
C20 C21 1.376036
C20 H48 1.082614
C22 H49 1.090647
C22 H50 1.094307
C22 C23 1.513373
C23 H52 1.090707
C23 H51 1.091075
C23 H53 1.090202
C24 C26 1.389588
C24 C25 1.388398
C25 C27 1.389042
C25 H54 1.082835
C26 H55 1.083467
C26 C28 1.385617
C27 H56 1.082487
C27 C29 1.386887
C28 C29 1.389059
C28 H57 1.082460
C29 H58 1.081911

Solvation input

CPCM Dielectric -0.02278285Eh

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 -1510.06887651 Eh
Nuclear Repulsion 2922.93895809 Eh
Electronic Energy -4433.00783460 Eh
One Electron Energy -7876.16497913 Eh
Two Electron Energy 3443.15714453 Eh
Potential Energy -3013.96956289 Eh
Kinetic Energy 1503.90068639 Eh
Virial Ratio 2.00410146
Dispersion correction -0.032019216 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.57477 19.23561 -0.33916
y 11.57051 -12.44538 -0.87487
z 3.52773 -4.10847 -0.58073
μ [Debye] 2.80482

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06887651 Eh
Final Single Point Energy -1510.10089572
CPCM Dielectric -0.02278285 Eh
Nuclear Repulsion 2922.93895809 Eh
Dispersion correction -0.032019216 Eh

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