GENERAL INFO

Title: Silafluofen_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408577
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 1.897505
Si1 C9 1.883543
Si1 C8 1.882264
Si1 C7 1.883003
F2 C21 1.340763
O3 C22 1.425161
O3 C16 1.353200
O4 C19 1.368947
O4 C24 1.372855
C5 H30 1.096374
C5 H31 1.095591
C5 C6 1.529925
C6 H33 1.093597
C6 H32 1.094769
C6 C10 1.533810
C7 C12 1.399011
C7 C11 1.394909
C8 H34 1.091601
C8 H35 1.092066
C8 H36 1.091896
C9 H38 1.091555
C9 H39 1.092693
C9 H37 1.092004
C10 H40 1.091787
C10 H41 1.092220
C10 C13 1.502315
C11 H42 1.084810
C11 C14 1.389245
C12 H43 1.084229
C12 C15 1.383734
C13 C17 1.390569
C13 C18 1.393846
C14 H44 1.081301
C14 C16 1.392182
C15 H45 1.083332
C15 C16 1.394973
C17 H46 1.083866
C17 C19 1.386865
C18 H47 1.082974
C18 C20 1.386617
C19 C21 1.384605
C20 H48 1.082281
C20 C21 1.380050
C22 C23 1.513665
C22 H50 1.093381
C22 H49 1.089571
C23 H52 1.090352
C23 H53 1.090382
C23 H51 1.090346
C24 C26 1.388782
C24 C25 1.389540
C25 C27 1.388838
C25 H54 1.082345
C26 H55 1.082934
C26 C28 1.386577
C27 H56 1.082275
C27 C29 1.387791
C28 H57 1.082197
C28 C29 1.388957
C29 H58 1.081670

Solvation input

CPCM Dielectric -0.02585159Eh

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 -1510.05085263 Eh
Nuclear Repulsion 3056.50336878 Eh
Electronic Energy -4566.55422141 Eh
One Electron Energy -8142.98826619 Eh
Two Electron Energy 3576.43404478 Eh
Potential Energy -3013.96387581 Eh
Kinetic Energy 1503.91302318 Eh
Virial Ratio 2.00408124
Dispersion correction -0.037896398 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.63878 15.93763 -0.70116
y 19.32689 -18.95545 0.37145
z -1.62742 1.17661 -0.45080
μ [Debye] 2.31961

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05085263 Eh
Final Single Point Energy -1510.08874903
CPCM Dielectric -0.02585159 Eh
Nuclear Repulsion 3056.50336878 Eh
Dispersion correction -0.037896398 Eh

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