GENERAL INFO

Title: Silafluofen_CONF343_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/463840
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
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 1.887667
Si1 C7 1.884801
Si1 C9 1.882991
Si1 C8 1.881506
F2 C21 1.340443
O3 C16 1.349987
O3 C22 1.423454
O4 C24 1.371987
O4 C19 1.369668
C5 H30 1.095162
C5 H31 1.095887
C5 C6 1.526810
C6 C10 1.529635
C6 H32 1.092923
C6 H33 1.094367
C7 C11 1.393137
C7 C12 1.401757
C8 H36 1.091386
C8 H34 1.090877
C8 H35 1.091346
C9 H37 1.091310
C9 H39 1.091057
C9 H38 1.091568
C10 H40 1.093703
C10 H41 1.092246
C10 C13 1.504411
C11 H42 1.084127
C11 C14 1.391699
C12 H43 1.085257
C12 C15 1.382129
C13 C17 1.395132
C13 C18 1.390267
C14 C16 1.391410
C14 H44 1.081545
C15 H45 1.083564
C15 C16 1.396497
C17 H46 1.083841
C17 C19 1.381553
C18 C20 1.390159
C18 H47 1.082583
C19 C21 1.388370
C20 H48 1.082242
C20 C21 1.375602
C22 H50 1.094696
C22 C23 1.508123
C22 H49 1.094601
C23 H51 1.089536
C23 H52 1.090044
C23 H53 1.090043
C24 C25 1.389825
C24 C26 1.388280
C25 C27 1.385463
C25 H54 1.082627
C26 C28 1.389632
C26 H55 1.082542
C27 H56 1.082097
C27 C29 1.389525
C28 C29 1.386446
C28 H57 1.082034
C29 H58 1.081547

Solvation input

CPCM Dielectric -0.02797367Eh

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 -1510.05527132 Eh
Nuclear Repulsion 2914.12038407 Eh
Electronic Energy -4424.17565538 Eh
One Electron Energy -7859.08460075 Eh
Two Electron Energy 3434.90894537 Eh
Potential Energy -3013.97988213 Eh
Kinetic Energy 1503.92461082 Eh
Virial Ratio 2.00407644
Dispersion correction -0.031276945 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.25875 16.01026 -1.24849
y 25.46193 -24.57056 0.89136
z 14.22768 -13.44563 0.78205
μ [Debye] 4.37666

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05527132 Eh
Final Single Point Energy -1510.08654826
CPCM Dielectric -0.02797367 Eh
Nuclear Repulsion 2914.12038407 Eh
Dispersion correction -0.031276945 Eh

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