GENERAL INFO

Title: Silafluofen_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444458
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 C5 1.887560
Si1 C8 1.880949
Si1 C7 1.885760
Si1 C9 1.883853
F2 C21 1.341784
O3 C22 1.424556
O3 C16 1.351121
O4 C24 1.371527
O4 C19 1.361878
C5 C6 1.532493
C5 H30 1.094201
C5 H31 1.095353
C6 C10 1.537060
C6 H32 1.092313
C6 H33 1.096003
C7 C12 1.395644
C7 C11 1.399539
C8 H34 1.091770
C8 H35 1.091733
C8 H36 1.092047
C9 H37 1.092084
C9 H39 1.091608
C9 H38 1.092059
C10 H41 1.092356
C10 H40 1.092609
C10 C13 1.501930
C11 H42 1.084045
C11 C14 1.383476
C12 H43 1.084933
C12 C15 1.389987
C13 C17 1.394738
C13 C18 1.389792
C14 C16 1.395497
C14 H44 1.083275
C15 C16 1.392704
C15 H45 1.081480
C17 H46 1.083096
C17 C19 1.384908
C18 H47 1.082426
C18 C20 1.389508
C19 C21 1.390816
C20 H48 1.082307
C20 C21 1.375213
C22 H50 1.090132
C22 C23 1.513139
C22 H49 1.093741
C23 H51 1.090228
C23 H52 1.090468
C23 H53 1.090086
C24 C26 1.390156
C24 C25 1.388517
C25 H54 1.081261
C25 C27 1.388638
C26 H55 1.082713
C26 C28 1.386082
C27 H56 1.082270
C27 C29 1.386879
C28 H57 1.082038
C28 C29 1.388895
C29 H58 1.081632

Solvation input

CPCM Dielectric -0.02505675Eh

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 -1510.05033825 Eh
Nuclear Repulsion 3078.92341192 Eh
Electronic Energy -4588.97375016 Eh
One Electron Energy -8188.41274622 Eh
Two Electron Energy 3599.43899606 Eh
Potential Energy -3013.96078245 Eh
Kinetic Energy 1503.91044420 Eh
Virial Ratio 2.00408262
Dispersion correction -0.037864041 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.12723 18.20155 -0.92568
y 11.44639 -11.90705 -0.46066
z 8.50040 -8.17929 0.32111
μ [Debye] 2.75196

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05033825 Eh
Final Single Point Energy -1510.08820229
CPCM Dielectric -0.02505675 Eh
Nuclear Repulsion 3078.92341192 Eh
Dispersion correction -0.037864041 Eh

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