GENERAL INFO

Title: Silafluofen_CONF509_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/404349
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 C5 1.888000
Si1 C8 1.883799
Si1 C7 1.882554
Si1 C9 1.885990
F2 C21 1.340507
O3 C16 1.352236
O3 C22 1.424518
O4 C19 1.369985
O4 C24 1.375196
C5 H31 1.094107
C5 H30 1.094649
C5 C6 1.532194
C6 C10 1.526731
C6 H32 1.093829
C6 H33 1.092427
C7 C11 1.395089
C7 C12 1.398783
C8 H34 1.091694
C8 H36 1.092247
C8 H35 1.091831
C9 H37 1.090900
C9 H38 1.092227
C9 H39 1.090917
C10 H40 1.093507
C10 H41 1.094845
C10 C13 1.509270
C11 C14 1.389055
C11 H42 1.084440
C12 H43 1.084155
C12 C15 1.384392
C13 C17 1.390716
C13 C18 1.394522
C14 C16 1.393470
C14 H44 1.081639
C15 C16 1.395821
C15 H45 1.083437
C17 H46 1.083512
C17 C19 1.386181
C18 H47 1.082977
C18 C20 1.386612
C19 C21 1.383640
C20 H48 1.082392
C20 C21 1.379853
C22 H49 1.089689
C22 H50 1.093436
C22 C23 1.514150
C23 H53 1.090688
C23 H51 1.090395
C23 H52 1.090303
C24 C26 1.387824
C24 C25 1.389962
C25 H54 1.082791
C25 C27 1.388138
C26 H55 1.082616
C26 C28 1.387876
C27 H56 1.082616
C27 C29 1.388385
C28 H57 1.082232
C28 C29 1.388146
C29 H58 1.082260

Solvation input

CPCM Dielectric -0.02808066Eh

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 -1510.05094445 Eh
Nuclear Repulsion 2949.66162859 Eh
Electronic Energy -4459.71257304 Eh
One Electron Energy -7929.61622824 Eh
Two Electron Energy 3469.90365520 Eh
Potential Energy -3013.94866537 Eh
Kinetic Energy 1503.89772093 Eh
Virial Ratio 2.00409152
Dispersion correction -0.034905124 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.79514 11.02001 -0.77512
y 29.04974 -27.78922 1.26052
z -0.22711 0.17432 -0.05280
μ [Debye] 3.76368

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05094445 Eh
Final Single Point Energy -1510.08584957
CPCM Dielectric -0.02808066 Eh
Nuclear Repulsion 2949.66162859 Eh
Dispersion correction -0.034905124 Eh

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