GENERAL INFO

Title: Silafluofen_CONF454_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444467
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 1.878801
Si1 C7 1.882815
Si1 C8 1.882626
Si1 C5 1.886324
F2 C21 1.341748
O3 C22 1.423427
O3 C16 1.349110
O4 C24 1.375494
O4 C19 1.365998
C5 H31 1.095490
C5 C6 1.526147
C5 H30 1.097182
C6 C10 1.536990
C6 H32 1.094250
C6 H33 1.094370
C7 C11 1.392668
C7 C12 1.401491
C8 H36 1.092616
C8 H34 1.091911
C8 H35 1.092664
C9 H38 1.092250
C9 H37 1.091917
C9 H39 1.092688
C10 H41 1.092960
C10 C13 1.501152
C10 H40 1.092442
C11 H42 1.084191
C11 C14 1.392040
C12 H43 1.084985
C12 C15 1.382137
C13 C17 1.391688
C13 C18 1.392387
C14 H44 1.081670
C14 C16 1.391843
C15 H45 1.083338
C15 C16 1.397336
C17 H46 1.083541
C17 C19 1.386716
C18 H47 1.082872
C18 C20 1.387485
C19 C21 1.387042
C20 H48 1.082362
C20 C21 1.378698
C22 H50 1.095009
C22 H49 1.094652
C22 C23 1.507763
C23 H51 1.089884
C23 H52 1.090286
C23 H53 1.090222
C24 C25 1.387424
C24 C26 1.389852
C25 C27 1.387941
C25 H54 1.082477
C26 C28 1.387945
C26 H55 1.082556
C27 H56 1.082036
C27 C29 1.388014
C28 H57 1.082661
C28 C29 1.388319
C29 H58 1.081725

Solvation input

CPCM Dielectric -0.02747978Eh

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 -1510.05397328 Eh
Nuclear Repulsion 2888.65116314 Eh
Electronic Energy -4398.70513642 Eh
One Electron Energy -7807.47164667 Eh
Two Electron Energy 3408.76651025 Eh
Potential Energy -3013.96024871 Eh
Kinetic Energy 1503.90627543 Eh
Virial Ratio 2.00408782
Dispersion correction -0.031372767 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.39197 13.40559 -0.98638
y 31.80694 -30.09489 1.71205
z -0.41782 -0.45039 -0.86822
μ [Debye] 5.48572

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05397328 Eh
Final Single Point Energy -1510.08534605
CPCM Dielectric -0.02747978 Eh
Nuclear Repulsion 2888.65116314 Eh
Dispersion correction -0.031372767 Eh

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