GENERAL INFO

Title: Silafluofen_CONF321_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/463834
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 C9 1.881997
Si1 C8 1.881297
Si1 C7 1.884322
Si1 C5 1.888536
F2 C21 1.341327
O3 C16 1.350534
O3 C22 1.423007
O4 C24 1.372968
O4 C19 1.369853
C5 C6 1.534288
C5 H30 1.093598
C5 H31 1.096347
C6 H33 1.095606
C6 H32 1.092086
C6 C10 1.531596
C7 C12 1.400741
C7 C11 1.393118
C8 H34 1.091614
C8 H35 1.092016
C8 H36 1.091729
C9 H39 1.091795
C9 H38 1.091544
C9 H37 1.092020
C10 C13 1.504027
C10 H41 1.092347
C10 H40 1.093045
C11 C14 1.391762
C11 H42 1.084195
C12 H43 1.085151
C12 C15 1.382177
C13 C17 1.391791
C13 C18 1.394030
C14 H44 1.081488
C14 C16 1.391521
C15 C16 1.396439
C15 H45 1.083774
C17 C19 1.386231
C17 H46 1.083673
C18 H47 1.083013
C18 C20 1.386761
C19 C21 1.386763
C20 H48 1.082781
C20 C21 1.378608
C22 C23 1.508285
C22 H50 1.094777
C22 H49 1.095024
C23 H51 1.090124
C23 H52 1.090209
C23 H53 1.089694
C24 C26 1.389060
C24 C25 1.387733
C25 H54 1.082363
C25 C27 1.388753
C26 H55 1.082680
C26 C28 1.386323
C27 C29 1.387395
C27 H56 1.082303
C28 H57 1.082103
C28 C29 1.389198
C29 H58 1.081544

Solvation input

CPCM Dielectric -0.02948081Eh

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 -1510.05365703 Eh
Nuclear Repulsion 2995.91935208 Eh
Electronic Energy -4505.97300910 Eh
One Electron Energy -8022.76034821 Eh
Two Electron Energy 3516.78733910 Eh
Potential Energy -3013.96111796 Eh
Kinetic Energy 1503.90746094 Eh
Virial Ratio 2.00408682
Dispersion correction -0.034427417 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.29033 20.96283 -1.32750
y 12.87384 -12.71328 0.16056
z 9.32824 -8.23105 1.09719
μ [Debye] 4.39655

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05365703 Eh
Final Single Point Energy -1510.08808444
CPCM Dielectric -0.02948081 Eh
Nuclear Repulsion 2995.91935208 Eh
Dispersion correction -0.034427417 Eh

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