GENERAL INFO

Title: Silafluofen_CONF101_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/408584
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 C8 1.881096
Si1 C9 1.880603
Si1 C7 1.882818
Si1 C5 1.888961
F2 C21 1.341798
O3 C16 1.351303
O3 C22 1.424390
O4 C19 1.369992
O4 C24 1.374685
C5 H30 1.096166
C5 C6 1.534370
C5 H31 1.093218
C6 H32 1.095449
C6 H33 1.091726
C6 C10 1.531720
C7 C12 1.394901
C7 C11 1.398414
C8 H35 1.091467
C8 H34 1.091651
C8 H36 1.091851
C9 H38 1.091706
C9 H37 1.092021
C9 H39 1.091740
C10 C13 1.504383
C10 H41 1.093023
C10 H40 1.092355
C11 H42 1.084106
C11 C14 1.384612
C12 H43 1.085267
C12 C15 1.388574
C13 C17 1.391674
C13 C18 1.394223
C14 H44 1.083308
C14 C16 1.395188
C15 C16 1.393150
C15 H45 1.081837
C17 H46 1.083454
C17 C19 1.386024
C18 H47 1.082940
C18 C20 1.386551
C19 C21 1.386314
C20 H48 1.082260
C20 C21 1.378305
C22 H49 1.089721
C22 H50 1.094120
C22 C23 1.513767
C23 H53 1.090278
C23 H52 1.090413
C23 H51 1.089897
C24 C25 1.387625
C24 C26 1.388034
C25 C27 1.388162
C25 H54 1.082558
C26 H55 1.082640
C26 C28 1.386863
C27 H56 1.082123
C27 C29 1.387800
C28 H57 1.082253
C28 C29 1.389079
C29 H58 1.081688

Solvation input

CPCM Dielectric -0.02701273Eh

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 -1510.05169798 Eh
Nuclear Repulsion 3023.40777581 Eh
Electronic Energy -4533.45947379 Eh
One Electron Energy -8077.28648745 Eh
Two Electron Energy 3543.82701366 Eh
Potential Energy -3013.96815132 Eh
Kinetic Energy 1503.91645334 Eh
Virial Ratio 2.00407951
Dispersion correction -0.035655953 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.32414 17.92884 -0.39530
y 9.57001 -9.48214 0.08787
z 16.02541 -15.46901 0.55641
μ [Debye] 1.74917

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05169798 Eh
Final Single Point Energy -1510.08735393
CPCM Dielectric -0.02701273 Eh
Nuclear Repulsion 3023.40777581 Eh
Dispersion correction -0.035655953 Eh

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