GENERAL INFO

Title: Silafluofen_CONF48_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/407246
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 1.883286
Si1 C8 1.881421
Si1 C9 1.880423
Si1 C5 1.899934
F2 C21 1.340533
O3 C16 1.347708
O3 C22 1.424922
O4 C19 1.369382
O4 C24 1.371602
C5 C6 1.529592
C5 H30 1.095766
C5 H31 1.095935
C6 H33 1.094678
C6 C10 1.532609
C6 H32 1.093310
C7 C11 1.394693
C7 C12 1.399305
C8 H35 1.092303
C8 H36 1.091638
C8 H34 1.092225
C9 H37 1.091765
C9 H39 1.091862
C9 H38 1.092529
C10 H41 1.092577
C10 H40 1.092178
C10 C13 1.503065
C11 H42 1.084756
C11 C14 1.390900
C12 H43 1.084347
C12 C15 1.382564
C13 C18 1.392913
C13 C17 1.392667
C14 C16 1.393285
C14 H44 1.081772
C15 C16 1.396324
C15 H45 1.083298
C17 H46 1.082242
C17 C19 1.383542
C18 C20 1.388279
C18 H47 1.082965
C19 C21 1.386817
C20 C21 1.378394
C20 H48 1.082475
C22 H49 1.094262
C22 H50 1.094804
C22 C23 1.507965
C23 H51 1.090455
C23 H53 1.090012
C23 H52 1.089764
C24 C25 1.388725
C24 C26 1.387861
C25 C27 1.386167
C25 H54 1.082395
C26 H55 1.082592
C26 C28 1.389227
C27 C29 1.388995
C27 H56 1.081988
C28 C29 1.387339
C28 H57 1.082074
C29 H58 1.081438

Solvation input

CPCM Dielectric -0.02568054Eh

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 -1510.05348785 Eh
Nuclear Repulsion 2998.69425834 Eh
Electronic Energy -4508.74774619 Eh
One Electron Energy -8028.19906442 Eh
Two Electron Energy 3519.45131823 Eh
Potential Energy -3013.97910860 Eh
Kinetic Energy 1503.92562076 Eh
Virial Ratio 2.00407458
Dispersion correction -0.035146192 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.24601 16.88662 -0.35938
y 18.60736 -18.51529 0.09207
z 2.02623 -2.24548 -0.21925
μ [Debye] 1.09534

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05348785 Eh
Final Single Point Energy -1510.08863404
CPCM Dielectric -0.02568054 Eh
Nuclear Repulsion 2998.69425834 Eh
Dispersion correction -0.035146192 Eh

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