GENERAL INFO

Title: Silafluofen_CONF32_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415348
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 C7 1.883920
Si1 C8 1.883904
Si1 C9 1.882515
Si1 C5 1.906069
F2 C21 1.342021
O3 C22 1.423206
O3 C16 1.347721
O4 C24 1.374516
O4 C19 1.367573
C5 H30 1.094602
C5 H31 1.095898
C5 C6 1.528050
C6 H32 1.094147
C6 H33 1.092038
C6 C10 1.531873
C7 C11 1.401298
C7 C12 1.392981
C8 H34 1.091968
C8 H35 1.091616
C8 H36 1.092253
C9 H39 1.091709
C9 H38 1.091828
C9 H37 1.092270
C10 C13 1.501364
C10 H41 1.092721
C10 H40 1.092871
C11 C14 1.381793
C11 H42 1.084936
C12 C15 1.392006
C12 H43 1.084037
C13 C17 1.392719
C13 C18 1.391345
C14 C16 1.397140
C14 H44 1.083337
C15 C16 1.391787
C15 H45 1.081565
C17 H46 1.084031
C17 C19 1.383696
C18 H47 1.082792
C18 C20 1.388919
C19 C21 1.388902
C20 H48 1.082407
C20 C21 1.378168
C22 C23 1.507700
C22 H50 1.095034
C22 H49 1.094656
C23 H52 1.090281
C23 H53 1.089849
C23 H51 1.089675
C24 C25 1.387420
C24 C26 1.387924
C25 C27 1.386791
C25 H54 1.082624
C26 C28 1.388780
C26 H55 1.083335
C27 H56 1.082081
C27 C29 1.388857
C28 H57 1.082132
C28 C29 1.388101
C29 H58 1.081686

Solvation input

CPCM Dielectric -0.02644211Eh

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 -1510.05194688 Eh
Nuclear Repulsion 3000.26731562 Eh
Electronic Energy -4510.31926250 Eh
One Electron Energy -8031.63203139 Eh
Two Electron Energy 3521.31276889 Eh
Potential Energy -3013.97745712 Eh
Kinetic Energy 1503.92551025 Eh
Virial Ratio 2.00407363
Dispersion correction -0.035578976 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.23673 19.53601 -0.70072
y 18.89332 -18.63610 0.25721
z 7.69577 -7.71784 -0.02206
μ [Debye] 1.89811

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05194688 Eh
Final Single Point Energy -1510.08752585
CPCM Dielectric -0.02644211 Eh
Nuclear Repulsion 3000.26731562 Eh
Dispersion correction -0.035578976 Eh

Report data Creative Commons License
This HTML file Creative Commons License