GENERAL INFO

Title: Silafluofen_CONF95_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408447
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 C8 1.880871
Si1 C9 1.882463
Si1 C7 1.883676
Si1 C5 1.889026
F2 C21 1.342140
O3 C16 1.349730
O3 C22 1.423684
O4 C19 1.367215
O4 C24 1.373461
C5 H30 1.093957
C5 H31 1.095950
C5 C6 1.535965
C6 C10 1.534701
C6 H33 1.095255
C6 H32 1.091911
C7 C11 1.394339
C7 C12 1.400317
C8 H35 1.091560
C8 H36 1.091985
C8 H34 1.092104
C9 H39 1.092076
C9 H37 1.091465
C9 H38 1.092753
C10 H40 1.092613
C10 C13 1.503074
C10 H41 1.092452
C11 C14 1.390116
C11 H42 1.084455
C12 H43 1.084239
C12 C15 1.383270
C13 C18 1.394717
C13 C17 1.389847
C14 C16 1.392237
C14 H44 1.081572
C15 C16 1.395624
C15 H45 1.083367
C17 H46 1.083762
C17 C19 1.388850
C18 H47 1.082895
C18 C20 1.385543
C19 C21 1.384352
C20 H48 1.082492
C20 C21 1.379827
C22 H49 1.094542
C22 C23 1.508096
C22 H50 1.094501
C23 H53 1.089625
C23 H51 1.090183
C23 H52 1.090241
C24 C26 1.389522
C24 C25 1.387987
C25 C27 1.387450
C25 H54 1.082607
C26 H55 1.082023
C26 C28 1.387855
C27 H56 1.082079
C27 C29 1.388534
C28 H57 1.082686
C28 C29 1.388203
C29 H58 1.081606

Solvation input

CPCM Dielectric -0.02744375Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Si 2.4700
F 1.7300
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1510.05271834 Eh
Nuclear Repulsion 3022.29811081 Eh
Electronic Energy -4532.35082915 Eh
One Electron Energy -8074.96692618 Eh
Two Electron Energy 3542.61609703 Eh
Potential Energy -3013.95955349 Eh
Kinetic Energy 1503.90683514 Eh
Virial Ratio 2.00408661
Dispersion correction -0.035977482 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.88675 18.14838 -0.73837
y 12.97759 -12.74662 0.23097
z -0.24854 -0.42573 -0.67428
μ [Debye] 2.60851

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05271834 Eh
Final Single Point Energy -1510.08869583
CPCM Dielectric -0.02744375 Eh
Nuclear Repulsion 3022.29811081 Eh
Dispersion correction -0.035977482 Eh

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