GENERAL INFO

Title: Silafluofen_CONF171_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415589
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 1.885040
Si1 C8 1.883536
Si1 C9 1.882457
Si1 C5 1.888669
F2 C21 1.340557
O3 C16 1.347049
O3 C22 1.422984
O4 C24 1.368266
O4 C19 1.365366
C5 H30 1.096365
C5 H31 1.095037
C5 C6 1.529543
C6 C10 1.533848
C6 H33 1.093081
C6 H32 1.095010
C7 C12 1.398676
C7 C11 1.395441
C8 H36 1.092572
C8 H35 1.092287
C8 H34 1.092426
C9 H39 1.091816
C9 H38 1.092171
C9 H37 1.092632
C10 H41 1.093552
C10 C13 1.504097
C10 H40 1.092787
C11 H42 1.084822
C11 C14 1.389199
C12 C15 1.383895
C12 H43 1.084383
C13 C18 1.390372
C13 C17 1.395112
C14 C16 1.393359
C14 H44 1.081228
C15 H45 1.083687
C15 C16 1.396086
C17 H46 1.084293
C17 C19 1.382825
C18 H47 1.082883
C18 C20 1.390149
C19 C21 1.389812
C20 C21 1.375900
C20 H48 1.082615
C22 H49 1.090676
C22 H50 1.094377
C22 C23 1.513410
C23 H52 1.090709
C23 H51 1.091028
C23 H53 1.090148
C24 C26 1.389474
C24 C25 1.388360
C25 C27 1.388895
C25 H54 1.082897
C26 H55 1.083392
C26 C28 1.385777
C27 H56 1.082493
C27 C29 1.387049
C28 C29 1.389016
C28 H57 1.082449
C29 H58 1.081869

Solvation input

CPCM Dielectric -0.02278831Eh

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 -1510.06890605 Eh
Nuclear Repulsion 2918.20538797 Eh
Electronic Energy -4428.27429401 Eh
One Electron Energy -7866.70395215 Eh
Two Electron Energy 3438.42965813 Eh
Potential Energy -3013.96893167 Eh
Kinetic Energy 1503.90002563 Eh
Virial Ratio 2.00410192
Dispersion correction -0.031848823 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.28225 18.96448 -0.31777
y 12.32441 -13.15794 -0.83353
z 3.54443 -4.14496 -0.60052
μ [Debye] 2.73333

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.06890605 Eh
Final Single Point Energy -1510.10075487
CPCM Dielectric -0.02278831 Eh
Nuclear Repulsion 2918.20538797 Eh
Dispersion correction -0.031848823 Eh

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