## SiF2+•

 SI1 = F2
The ion charge is 2. The multiplicity is 2.

## Atomic Charges and Dipole Moment

SI1 charge= 2.036
F2 charge=-0.036
with a dipole moment of 6.19227 Debye

## Bond Lengths:

between SI1 and F2: distance=1.554 ang___

## Bond Orders (Mulliken):

between SI1 and F2: order=1.423___

## Best Lewis Structure

The Lewis structure that is closest to your structure is determined. The hybridization of the atoms in this idealized Lewis structure is given in the table below. Please note that your structure can't be well described by a single Lewis structure, because of extensive delocalization.

The Lewis structure is built for the up and down electrons, separately. Note that the up and down structures can be very different.

### Hybridization in the Best Lewis Structure

#### Down Electrons

7. A lone pair orbital for Si1 with 0.9997 electrons

11. A lone pair orbital for F2 with 0.9991 electrons

12. A lone pair orbital for F2 with 0.9712 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

13. A lone pair orbital for F2 with 0.9712 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

14. A lone pair orbital for F2 with 0.9230 electrons
__made from a s0.89 p3 hybrid

-With core pairs on:Si 1 Si 1 Si 1 Si 1 Si 1 F 2 -

#### Up Electrons

1. A bonding orbital for Si1-F2 with 1.0000 electrons
__has 23.29% Si 1 character in a sp0.18 hybrid
__has 76.71% F 2 character in a s0.22 p3 hybrid

11. A lone pair orbital for F2 with 0.9962 electrons

12. A lone pair orbital for F2 with 0.9731 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

13. A lone pair orbital for F2 with 0.9731 electrons
__made from a p-pi orbital ( 99.92% p 0.08% d)

-With core pairs on:Si 1 Si 1 Si 1 Si 1 Si 1 F 2 -

## Molecular Orbital Energies

The orbital energies are given in eV, where 1 eV=96.49 kJ/mol. Orbitals with very low energy are core 1s orbitals. More antibonding orbitals than you might expect are sometimes listed, because d orbitals are always included for heavy atoms and p orbitals are included for H atoms. Up spins are shown with a ^ and down spins are shown as v. Only the spin up electron orbital energies are given.

15 ----- -8.829

14 ----- -16.52

13 ----- -20.49 12 ----- -20.49

11 -^--- -26.94

10 -^-v- -27.78 9 -^-v- -27.79

8 -^-v- -30.86

7 -^-v- -47.32

6 -^-v- -117.1

5 -^-v- -117.3 4 -^-v- -117.3

3 -^-v- -159.6

2 -^-v- -674.0

1 -^-v- -1795.

## Total Electronic Energy

The total electronic energy is a very large number, so by convention the units are given in atomic units, that is Hartrees (H). One Hartree is 2625.5 kJ/mol. The energy reference is for totally dissociated atoms. In other words, the reference state is a gas consisting of nuclei and electrons all at infinite distance from each other. The electronic energy includes all electric interactions and the kinetic energy of the electrons. This energy does not include translation, rotation, or vibration of the the molecule.

Total electronic energy = -388.3276723533 Hartrees