GENERAL INFO

Title: Silafluofen_CONF525_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404347
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 C9 1.884465
Si1 C5 1.889970
Si1 C8 1.882013
Si1 C7 1.883792
F2 C21 1.340054
O3 C22 1.422789
O3 C16 1.351562
O4 C24 1.373849
O4 C19 1.372268
C5 H31 1.095348
C5 H30 1.095586
C5 C6 1.528117
C6 H32 1.093318
C6 H33 1.093337
C6 C10 1.528598
C7 C12 1.393198
C7 C11 1.400934
C8 H34 1.091649
C8 H36 1.091698
C8 H35 1.092061
C9 H38 1.091536
C9 H39 1.092525
C9 H37 1.091956
C10 C13 1.507113
C10 H41 1.092892
C10 H40 1.094689
C11 C14 1.382510
C11 H42 1.085658
C12 C15 1.391490
C12 H43 1.083952
C13 C17 1.391301
C13 C18 1.394315
C14 C16 1.397096
C14 H44 1.083547
C15 C16 1.391554
C15 H45 1.081636
C17 H46 1.084433
C17 C19 1.385633
C18 H47 1.083059
C18 C20 1.386804
C19 C21 1.384117
C20 H48 1.082756
C20 C21 1.379708
C22 C23 1.514080
C22 H50 1.093489
C22 H49 1.089791
C23 H51 1.090183
C23 H53 1.090240
C23 H52 1.090089
C24 C26 1.388954
C24 C25 1.389720
C25 H54 1.082416
C25 C27 1.388200
C26 H55 1.082566
C26 C28 1.386889
C27 C29 1.387531
C27 H56 1.081939
C28 H57 1.082119
C28 C29 1.388290
C29 H58 1.081512

Solvation input

CPCM Dielectric -0.02742894Eh

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 -1510.05182651 Eh
Nuclear Repulsion 2935.04114432 Eh
Electronic Energy -4445.09297083 Eh
One Electron Energy -7900.52251879 Eh
Two Electron Energy 3455.42954796 Eh
Potential Energy -3013.95480320 Eh
Kinetic Energy 1503.90297669 Eh
Virial Ratio 2.00408859
Dispersion correction -0.033608645 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.53557 15.03202 -1.50355
y 33.99657 -32.59931 1.39726
z 9.53686 -8.74217 0.79469
μ [Debye] 5.59457

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05182651 Eh
Final Single Point Energy -1510.08543515
CPCM Dielectric -0.02742894 Eh
Nuclear Repulsion 2935.04114432 Eh
Dispersion correction -0.033608645 Eh

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