GENERAL INFO

Title: Silafluofen_CONF529_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415304
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 1.883189
Si1 C9 1.882430
Si1 C7 1.883516
Si1 C5 1.892022
F2 C21 1.340627
O3 C16 1.352829
O3 C22 1.423769
O4 C24 1.373717
O4 C19 1.371295
C5 C6 1.528336
C5 H31 1.095150
C5 H30 1.095090
C6 H33 1.093167
C6 C10 1.527042
C6 H32 1.093358
C7 C11 1.393317
C7 C12 1.400895
C8 H34 1.091495
C8 H36 1.092179
C8 H35 1.091839
C9 H38 1.092002
C9 H37 1.091604
C9 H39 1.091636
C10 H41 1.095039
C10 H40 1.093501
C10 C13 1.507856
C11 C14 1.390885
C11 H42 1.084082
C12 C15 1.382862
C12 H43 1.085385
C13 C18 1.394804
C13 C17 1.390915
C14 H44 1.081696
C14 C16 1.391819
C15 H45 1.083593
C15 C16 1.396519
C17 H46 1.084173
C17 C19 1.386074
C18 H47 1.083115
C18 C20 1.386614
C19 C21 1.384027
C20 H48 1.082865
C20 C21 1.379830
C22 H50 1.093476
C22 H49 1.089558
C22 C23 1.513845
C23 H53 1.090187
C23 H52 1.090136
C23 H51 1.090271
C24 C25 1.388971
C24 C26 1.389544
C25 H54 1.082723
C25 C27 1.387260
C26 H55 1.082556
C26 C28 1.388436
C27 H56 1.082191
C27 C29 1.388682
C28 C29 1.388077
C28 H57 1.081950
C29 H58 1.081566

Solvation input

CPCM Dielectric -0.02685341Eh

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 -1510.05180817 Eh
Nuclear Repulsion 2944.94064066 Eh
Electronic Energy -4454.99244883 Eh
One Electron Energy -7920.33428847 Eh
Two Electron Energy 3465.34183964 Eh
Potential Energy -3013.94787966 Eh
Kinetic Energy 1503.89607149 Eh
Virial Ratio 2.00409319
Dispersion correction -0.033666868 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.81107 18.17672 -1.63434
y 29.90856 -28.63907 1.26950
z -3.08252 2.40609 -0.67643
μ [Debye] 5.53404

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05180817 Eh
Final Single Point Energy -1510.08547504
CPCM Dielectric -0.02685341 Eh
Nuclear Repulsion 2944.94064066 Eh
Dispersion correction -0.033666868 Eh

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