GENERAL INFO

Title: Silafluofen_CONF477_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/415314
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 1.885366
Si1 C8 1.880562
Si1 C9 1.883964
Si1 C5 1.885526
F2 C21 1.341972
O3 C22 1.423446
O3 C16 1.350327
O4 C19 1.365905
O4 C24 1.374626
C5 H31 1.095829
C5 H30 1.094211
C5 C6 1.529920
C6 H32 1.092474
C6 H33 1.094950
C6 C10 1.536850
C7 C11 1.401270
C7 C12 1.393328
C8 H34 1.091682
C8 H35 1.091801
C8 H36 1.091716
C9 H39 1.092132
C9 H37 1.091490
C9 H38 1.092976
C10 H41 1.092557
C10 H40 1.092403
C10 C13 1.501983
C11 C14 1.382281
C11 H42 1.085652
C12 H43 1.084088
C12 C15 1.391226
C13 C18 1.392697
C13 C17 1.391485
C14 C16 1.396778
C14 H44 1.083591
C15 H45 1.081545
C15 C16 1.391897
C17 H46 1.083621
C17 C19 1.387653
C18 H47 1.082888
C18 C20 1.386732
C19 C21 1.386707
C20 C21 1.378834
C20 H48 1.082311
C22 C23 1.508392
C22 H50 1.094697
C22 H49 1.094661
C23 H51 1.090078
C23 H53 1.090208
C23 H52 1.089674
C24 C26 1.389708
C24 C25 1.387418
C25 C27 1.387827
C25 H54 1.082605
C26 C28 1.387569
C26 H55 1.083037
C27 H56 1.082111
C27 C29 1.388160
C28 H57 1.082543
C28 C29 1.388770
C29 H58 1.081708

Solvation input

CPCM Dielectric -0.02874893Eh

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 -1510.05309771 Eh
Nuclear Repulsion 2926.48130326 Eh
Electronic Energy -4436.53440097 Eh
One Electron Energy -7883.23556513 Eh
Two Electron Energy 3446.70116416 Eh
Potential Energy -3013.95596491 Eh
Kinetic Energy 1503.90286720 Eh
Virial Ratio 2.00408951
Dispersion correction -0.032901469 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.02970 21.16789 -1.86181
y 20.23914 -19.38978 0.84935
z 6.76502 -6.50441 0.26061
μ [Debye] 5.24353

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05309771 Eh
Final Single Point Energy -1510.08599918
CPCM Dielectric -0.02874893 Eh
Nuclear Repulsion 2926.48130326 Eh
Dispersion correction -0.032901469 Eh

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