GENERAL INFO

Title: Silafluofen_CONF297_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415354
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 C9 1.885002
Si1 C8 1.881270
Si1 C7 1.882180
Si1 C5 1.893385
F2 C21 1.342020
O3 C16 1.349869
O3 C22 1.423045
O4 C19 1.367023
O4 C24 1.373533
C5 H30 1.095498
C5 H31 1.095701
C5 C6 1.531303
C6 C10 1.526779
C6 H33 1.093113
C6 H32 1.094474
C7 C12 1.401244
C7 C11 1.392144
C8 H35 1.092049
C8 H34 1.091669
C8 H36 1.091743
C9 H39 1.091644
C9 H37 1.092222
C9 H38 1.092079
C10 H40 1.093607
C10 H41 1.094753
C10 C13 1.506748
C11 H42 1.084064
C11 C14 1.391967
C12 H43 1.085267
C12 C15 1.381738
C13 C18 1.394036
C13 C17 1.390600
C14 H44 1.081589
C14 C16 1.391351
C15 C16 1.397433
C15 H45 1.083335
C17 H46 1.083112
C17 C19 1.388102
C18 H47 1.082695
C18 C20 1.385673
C19 C21 1.385243
C20 H48 1.082382
C20 C21 1.378860
C22 H50 1.094687
C22 C23 1.508293
C22 H49 1.094860
C23 H52 1.090216
C23 H51 1.089779
C23 H53 1.090024
C24 C25 1.388799
C24 C26 1.387136
C25 C27 1.387447
C25 H54 1.082761
C26 C28 1.387432
C26 H55 1.082438
C27 H56 1.081852
C27 C29 1.388321
C28 H57 1.081896
C28 C29 1.387815
C29 H58 1.081483

Solvation input

CPCM Dielectric -0.02980016Eh

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 -1510.05254501 Eh
Nuclear Repulsion 2991.47264394 Eh
Electronic Energy -4501.52518894 Eh
One Electron Energy -8013.57296241 Eh
Two Electron Energy 3512.04777347 Eh
Potential Energy -3013.96024212 Eh
Kinetic Energy 1503.90769711 Eh
Virial Ratio 2.00408592
Dispersion correction -0.034795246 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.32796 23.41980 -1.90816
y 13.52441 -13.37044 0.15397
z 4.99932 -4.63117 0.36815
μ [Debye] 4.95507

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05254501 Eh
Final Single Point Energy -1510.08734025
CPCM Dielectric -0.02980016 Eh
Nuclear Repulsion 2991.47264394 Eh
Dispersion correction -0.034795246 Eh

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