GENERAL INFO

Title: Silafluofen_CONF359_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444660
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 1.882600
Si1 C8 1.881357
Si1 C9 1.883610
Si1 C5 1.888269
F2 C21 1.340456
O3 C16 1.346075
O3 C22 1.421267
O4 C24 1.370047
O4 C19 1.363805
C5 H31 1.094998
C5 C6 1.525633
C5 H30 1.096632
C6 C10 1.536952
C6 H32 1.094019
C6 H33 1.094565
C7 C11 1.392655
C7 C12 1.401323
C8 H36 1.092031
C8 H34 1.092022
C8 H35 1.092447
C9 H38 1.092397
C9 H37 1.092222
C9 H39 1.092537
C10 H41 1.093294
C10 C13 1.502013
C10 H40 1.092631
C11 H42 1.084259
C11 C14 1.392354
C12 H43 1.085092
C12 C15 1.381202
C13 C17 1.392001
C13 C18 1.393009
C14 H44 1.081978
C14 C16 1.392021
C15 C16 1.397233
C15 H45 1.083602
C17 H46 1.084054
C17 C19 1.386581
C18 H47 1.083181
C18 C20 1.387508
C19 C21 1.385988
C20 H48 1.082625
C20 C21 1.379190
C22 C23 1.508461
C22 H49 1.095259
C22 H50 1.095277
C23 H52 1.090135
C23 H51 1.090561
C23 H53 1.090619
C24 C26 1.387808
C24 C25 1.389814
C25 C27 1.387743
C25 H54 1.082992
C26 C28 1.387877
C26 H55 1.082927
C27 C29 1.388438
C27 H56 1.082780
C28 C29 1.388371
C28 H57 1.082464
C29 H58 1.082474

Solvation input

CPCM Dielectric -0.02356239Eh

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 -1510.07130418 Eh
Nuclear Repulsion 2896.88831423 Eh
Electronic Energy -4406.95961841 Eh
One Electron Energy -7823.95741676 Eh
Two Electron Energy 3416.99779836 Eh
Potential Energy -3013.98222635 Eh
Kinetic Energy 1503.91092217 Eh
Virial Ratio 2.00409624
Dispersion correction -0.032032630 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.58284 12.72596 -0.85688
y 30.59760 -29.51007 1.08752
z 5.28960 -4.77592 0.51368
μ [Debye] 3.75363

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.07130418 Eh
Final Single Point Energy -1510.10333681
CPCM Dielectric -0.02356239 Eh
Nuclear Repulsion 2896.88831423 Eh
Dispersion correction -0.032032630 Eh

Report data Creative Commons License
This HTML file Creative Commons License