GENERAL INFO

Title: Silafluofen_CONF747_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408604
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 C5 1.893916
Si1 C7 1.883143
Si1 C9 1.882490
Si1 C8 1.883020
F2 C21 1.340360
O3 C16 1.346375
O3 C22 1.421468
O4 C24 1.368298
O4 C19 1.362593
C5 H30 1.096018
C5 C6 1.527531
C5 H31 1.096440
C6 H33 1.094804
C6 C10 1.524423
C6 H32 1.093539
C7 C11 1.401296
C7 C12 1.392515
C8 H36 1.092320
C8 H34 1.092131
C8 H35 1.092711
C9 H37 1.092033
C9 H39 1.092653
C9 H38 1.091944
C10 H41 1.095092
C10 C13 1.509113
C10 H40 1.094309
C11 H42 1.085180
C11 C14 1.381584
C12 H43 1.084222
C12 C15 1.391519
C13 C17 1.390783
C13 C18 1.395104
C14 C16 1.397219
C14 H44 1.083615
C15 C16 1.391465
C15 H45 1.081744
C17 H46 1.082769
C17 C19 1.389254
C18 C20 1.385051
C18 H47 1.083271
C19 C21 1.384206
C20 H48 1.082603
C20 C21 1.379614
C22 H50 1.094682
C22 H49 1.095502
C22 C23 1.508193
C23 H53 1.090597
C23 H51 1.090844
C23 H52 1.090064
C24 C26 1.388764
C24 C25 1.389999
C25 C27 1.388242
C25 H54 1.082552
C26 C28 1.386526
C26 H55 1.082916
C27 C29 1.387985
C27 H56 1.082277
C28 C29 1.388365
C28 H57 1.082423
C29 H58 1.082157

Solvation input

CPCM Dielectric -0.02397243Eh

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 -1510.07011525 Eh
Nuclear Repulsion 2866.41981499 Eh
Electronic Energy -4376.48993024 Eh
One Electron Energy -7762.97144771 Eh
Two Electron Energy 3386.48151748 Eh
Potential Energy -3013.97146807 Eh
Kinetic Energy 1503.90135282 Eh
Virial Ratio 2.00410184
Dispersion correction -0.030123989 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.89859 16.18802 -0.71057
y 32.70022 -31.36108 1.33914
z 4.69133 -4.69174 -0.00040
μ [Debye] 3.85332

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07011525 Eh
Final Single Point Energy -1510.10023924
CPCM Dielectric -0.02397243 Eh
Nuclear Repulsion 2866.41981499 Eh
Dispersion correction -0.030123989 Eh

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