GENERAL INFO

Title: Silafluofen_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415579
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 1.885539
Si1 C9 1.882625
Si1 C8 1.884886
Si1 C5 1.886409
F2 C21 1.341202
O3 C16 1.345760
O3 C22 1.422175
O4 C19 1.358607
O4 C24 1.367975
C5 H31 1.094594
C5 H30 1.095859
C5 C6 1.531359
C6 H32 1.095891
C6 C10 1.535460
C6 H33 1.092734
C7 C11 1.395963
C7 C12 1.399537
C8 H36 1.092453
C8 H34 1.092259
C8 H35 1.092529
C9 H37 1.092067
C9 H39 1.092599
C9 H38 1.091770
C10 C13 1.502618
C10 H41 1.093012
C10 H40 1.092804
C11 H42 1.085032
C11 C14 1.390403
C12 H43 1.084357
C12 C15 1.383030
C13 C17 1.394194
C13 C18 1.390402
C14 C16 1.393853
C14 H44 1.081971
C15 H45 1.083658
C15 C16 1.396155
C17 H46 1.083796
C17 C19 1.385099
C18 C20 1.389450
C18 H47 1.082627
C19 C21 1.390532
C20 H48 1.082663
C20 C21 1.375877
C22 C23 1.513648
C22 H49 1.094275
C22 H50 1.090417
C23 H51 1.090676
C23 H52 1.091153
C23 H53 1.088759
C24 C26 1.389367
C24 C25 1.389332
C25 H54 1.081985
C25 C27 1.388469
C26 H55 1.082939
C26 C28 1.386446
C27 C29 1.387602
C27 H56 1.082418
C28 H57 1.082441
C28 C29 1.388512
C29 H58 1.082044

Solvation input

CPCM Dielectric -0.02158813Eh

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 -1510.06779486 Eh
Nuclear Repulsion 3053.97091341 Eh
Electronic Energy -4564.03870828 Eh
One Electron Energy -8138.35087310 Eh
Two Electron Energy 3574.31216483 Eh
Potential Energy -3013.96716015 Eh
Kinetic Energy 1503.89936528 Eh
Virial Ratio 2.00410162
Dispersion correction -0.037245662 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.77527 17.96048 -0.81480
y 13.63251 -13.77249 -0.13998
z -4.39457 4.05358 -0.34099
μ [Debye] 2.27312

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06779486 Eh
Final Single Point Energy -1510.10504053
CPCM Dielectric -0.02158813 Eh
Nuclear Repulsion 3053.97091341 Eh
Dispersion correction -0.037245662 Eh

Report data Creative Commons License
This HTML file Creative Commons License