GENERAL INFO

Title: Silafluofen_CONF383_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444477
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 1.879012
Si1 C7 1.881837
Si1 C9 1.880929
Si1 C5 1.885035
F2 C21 1.340333
O3 C16 1.349273
O3 C22 1.424115
O4 C24 1.375766
O4 C19 1.368238
C5 H31 1.095187
C5 C6 1.525775
C5 H30 1.096501
C6 C10 1.536064
C6 H32 1.093854
C6 H33 1.094655
C7 C12 1.398610
C7 C11 1.395407
C8 H36 1.091840
C8 H34 1.091642
C8 H35 1.092425
C9 H38 1.092233
C9 H37 1.091840
C9 H39 1.092329
C10 H41 1.093201
C10 C13 1.500857
C10 H40 1.092382
C11 H42 1.085094
C11 C14 1.389523
C12 H43 1.084074
C12 C15 1.384391
C13 C17 1.391512
C13 C18 1.393273
C14 H44 1.081625
C14 C16 1.393356
C15 H45 1.083414
C15 C16 1.395687
C17 H46 1.083952
C17 C19 1.386278
C18 H47 1.082854
C18 C20 1.386877
C19 C21 1.385642
C20 H48 1.082454
C20 C21 1.379372
C22 C23 1.507279
C22 H50 1.095208
C22 H49 1.094770
C23 H52 1.090304
C23 H53 1.090258
C23 H51 1.089998
C24 C26 1.387481
C24 C25 1.389863
C25 C27 1.388422
C25 H54 1.082651
C26 C28 1.388203
C26 H55 1.082512
C27 C29 1.388667
C27 H56 1.083011
C28 C29 1.388452
C28 H57 1.082192
C29 H58 1.082458

Solvation input

CPCM Dielectric -0.02822721Eh

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 -1510.05474435 Eh
Nuclear Repulsion 2899.38932392 Eh
Electronic Energy -4409.44406827 Eh
One Electron Energy -7828.89602728 Eh
Two Electron Energy 3419.45195901 Eh
Potential Energy -3013.97179226 Eh
Kinetic Energy 1503.91704791 Eh
Virial Ratio 2.00408114
Dispersion correction -0.032258136 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.56952 11.77433 -0.79520
y 31.67747 -30.43922 1.23825
z -2.97754 1.93915 -1.03839
μ [Debye] 4.57796

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1510.05474435 Eh
Final Single Point Energy -1510.08700249
CPCM Dielectric -0.02822721 Eh
Nuclear Repulsion 2899.38932392 Eh
Dispersion correction -0.032258136 Eh

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