## SeF2, selenium difluoride

 F3 - SE1 - F2
Tell me about the atomic charges, dipole moment, bond lengths, angles, bond orders,
molecular orbital energies, or total energy.
Tell me about the best Lewis structure.

## Atomic Charges and Dipole Moment

SE1 charge= 0.484
F2 charge=-0.242
F3 charge=-0.241
with a dipole moment of 0.00089 Debye

## Bond Lengths:

between SE1 and F2: distance=1.934 ang___ between SE1 and F3: distance=1.934 ang___

## Bond Angles:

for F3-SE1-F2: angle=179.9 deg___

## Bond Orders (Mulliken):

between SE1 and F2: order=0.598___ between SE1 and F3: order=0.598___

## 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.

### Hybridization in the Best Lewis Structure

1. A bonding orbital for Se1-F2 with 1.9422 electrons
__has 8.26% Se 1 character in a s0.95 p3 d2.04 hybrid
__has 91.74% F 2 character in a s0.50 p3 hybrid

2. A bonding orbital for Se1-F3 with 1.9422 electrons
__has 8.26% Se 1 character in a s0.95 p3 d2.04 hybrid
__has 91.74% F 3 character in a s0.50 p3 hybrid

19. A lone pair orbital for Se1 with 1.9984 electrons
__made from a p-pi orbital (100.00% p)

20. A lone pair orbital for Se1 with 1.9975 electrons

21. A lone pair orbital for F2 with 1.9986 electrons

22. A lone pair orbital for F2 with 1.9984 electrons
__made from a p-pi orbital ( 99.97% p)

23. A lone pair orbital for F2 with 1.9070 electrons
__made from a p-pi orbital ( 99.95% p)

24. A lone pair orbital for F3 with 1.9986 electrons

25. A lone pair orbital for F3 with 1.9984 electrons
__made from a p-pi orbital ( 99.97% p)

26. A lone pair orbital for F3 with 1.9070 electrons
__made from a p-pi orbital ( 99.95% p)

-With core pairs on:Se 1 Se 1 Se 1 Se 1 Se 1 Se 1 Se 1 Se 1 Se 1 Se 1 Se 1 Se 1 Se 1 Se 1 F 2 F 3 -

#### Donor Acceptor Interactions in the Best Lewis Structure

The localized orbitals in your best Lewis structure can interact strongly. A filled bonding or lone pair orbital can act as a donor and an empty or filled bonding, antibonding, or lone pair orbital can act as an acceptor. These interactions can strengthen and weaken bonds. For example, a lone pair donor->antibonding acceptor orbital interaction will weaken the bond associated with the antibonding orbital. Conversly, an interaction with a bonding pair as the acceptor will strengthen the bond. Strong electron delocalization in your best Lewis structure will also show up as donor-acceptor interactions.
Interactions greater than 20 kJ/mol for bonding and lone pair orbitals are listed below.

The interaction of bonding donor orbital, 1, for Se1-F2 with the antibonding acceptor orbital, 72, for Se1-F3 is 225. kJ/mol.

The interaction of bonding donor orbital, 2, for Se1-F3 with the antibonding acceptor orbital, 71, for Se1-F2 is 225. kJ/mol.

The interaction of lone pair donor orbital, 21, for F2 with the antibonding acceptor orbital, 72, for Se1-F3 is 24.4 kJ/mol.

The interaction of lone pair donor orbital, 24, for F3 with the antibonding acceptor orbital, 71, for Se1-F2 is 24.4 kJ/mol.

## 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.

30 ----- 4.415
29 ----- 4.204

28 ----- -2.638

27 ----- -7.701

26 -^-v- -6.714

25 -^-v- -9.618

24 -^-v- -9.978

23 -^-v- -10.42
22 -^-v- -10.46

21 -^-v- -11.04

20 -^-v- -12.82

19 -^-v- -18.75

18 -^-v- -28.81

17 -^-v- -28.93

16 -^-v- -57.72

15 -^-v- -57.88
14 -^-v- -57.96

13 -^-v- -58.51
12 -^-v- -58.53

11 -^-v- -154.4

10 -^-v- -155.2
9 -^-v- -155.3

8 -^-v- -209.2

7 -^-v- -656.1 6 -^-v- -656.1

5 -^-v- -1408.
4 -^-v- -1408.
3 -^-v- -1408.

2 -^-v- -1564.

1 -^-v- -12285

## 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 = -2601.0641302641 Hartrees