GENERAL INFO

Title: Silafluofen_CONF525_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415470
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 1.883637
Si1 C5 1.890456
Si1 C8 1.881912
Si1 C7 1.882145
F2 C21 1.339628
O3 C22 1.421559
O3 C16 1.346862
O4 C24 1.368557
O4 C19 1.366603
C5 H31 1.095509
C5 H30 1.096405
C5 C6 1.528015
C6 H32 1.093779
C6 H33 1.093717
C6 C10 1.528258
C7 C12 1.392789
C7 C11 1.401153
C8 H34 1.091957
C8 H36 1.091936
C8 H35 1.092762
C9 H38 1.092104
C9 H39 1.092594
C9 H37 1.092650
C10 C13 1.507595
C10 H41 1.093360
C10 H40 1.095267
C11 C14 1.381921
C11 H42 1.085708
C12 C15 1.391200
C12 H43 1.084139
C13 C17 1.391206
C13 C18 1.394103
C14 H44 1.083535
C14 C16 1.397490
C15 C16 1.391869
C15 H45 1.081760
C17 H46 1.084091
C17 C19 1.386097
C18 H47 1.083178
C18 C20 1.386661
C19 C21 1.384394
C20 H48 1.082626
C20 C21 1.379610
C22 C23 1.513831
C22 H50 1.094226
C22 H49 1.090292
C23 H52 1.090279
C23 H53 1.090930
C23 H51 1.090578
C24 C26 1.389058
C24 C25 1.389984
C25 H54 1.082666
C25 C27 1.388682
C26 H55 1.082917
C26 C28 1.386666
C27 C29 1.387398
C27 H56 1.082575
C28 H57 1.082452
C28 C29 1.388426
C29 H58 1.081915

Solvation input

CPCM Dielectric -0.02324853Eh

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 -1510.06787856 Eh
Nuclear Repulsion 2926.87931098 Eh
Electronic Energy -4436.94718954 Eh
One Electron Energy -7884.08505785 Eh
Two Electron Energy 3447.13786831 Eh
Potential Energy -3013.97653438 Eh
Kinetic Energy 1503.90865583 Eh
Virial Ratio 2.00409548
Dispersion correction -0.033153458 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.71880 15.38523 -1.33357
y 34.02893 -32.68761 1.34132
z 9.42346 -8.63367 0.78979
μ [Debye] 5.20994

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06787856 Eh
Final Single Point Energy -1510.10103201
CPCM Dielectric -0.02324853 Eh
Nuclear Repulsion 2926.87931098 Eh
Dispersion correction -0.033153458 Eh

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