GENERAL INFO

Title: Silafluofen_CONF254_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408548
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 1.882183
Si1 C8 1.880536
Si1 C9 1.883061
Si1 C5 1.887392
F2 C21 1.341469
O3 C22 1.424678
O3 C16 1.352251
O4 C24 1.375410
O4 C19 1.368093
C5 H31 1.095126
C5 C6 1.525749
C5 H30 1.096487
C6 C10 1.536185
C6 H32 1.093779
C6 H33 1.094434
C7 C12 1.393248
C7 C11 1.400188
C8 H36 1.091969
C8 H35 1.091679
C8 H34 1.091794
C9 H37 1.092071
C9 H39 1.091772
C9 H38 1.092137
C10 H41 1.092996
C10 C13 1.501622
C10 H40 1.092189
C11 H42 1.084961
C11 C14 1.382493
C12 H43 1.084029
C12 C15 1.391384
C13 C17 1.391931
C13 C18 1.392868
C14 C16 1.396558
C14 H44 1.083340
C15 H45 1.081564
C15 C16 1.392081
C17 H46 1.083815
C17 C19 1.386640
C18 H47 1.082878
C18 C20 1.387472
C19 C21 1.386187
C20 H48 1.082347
C20 C21 1.379087
C22 H49 1.093404
C22 C23 1.513495
C22 H50 1.089658
C23 H52 1.090269
C23 H51 1.090461
C23 H53 1.090373
C24 C25 1.387216
C24 C26 1.389593
C25 C27 1.388148
C25 H54 1.082591
C26 C28 1.387552
C26 H55 1.082800
C27 C29 1.388222
C27 H56 1.082076
C28 C29 1.388905
C28 H57 1.082724
C29 H58 1.082264

Solvation input

CPCM Dielectric -0.02776287Eh

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 -1510.05312894 Eh
Nuclear Repulsion 2921.09495449 Eh
Electronic Energy -4431.14808343 Eh
One Electron Energy -7872.38177715 Eh
Two Electron Energy 3441.23369371 Eh
Potential Energy -3013.96282639 Eh
Kinetic Energy 1503.90969745 Eh
Virial Ratio 2.00408497
Dispersion correction -0.033420598 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.75170 13.88241 -0.86928
y 26.37395 -25.40971 0.96423
z 5.55176 -5.00839 0.54337
μ [Debye] 3.57722

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05312894 Eh
Final Single Point Energy -1510.08654954
CPCM Dielectric -0.02776287 Eh
Nuclear Repulsion 2921.09495449 Eh
Dispersion correction -0.033420598 Eh

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