## SFN, see note*

 S3 F1 E N2
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

F1 charge= 0.148
N2 charge=-0.041
S3 charge=-0.106
with a dipole moment of 0.85963 Debye

## Bond Lengths:

between F1 and N2: distance=1.322 ang___ between F1 and S3: distance=2.283 ang___
between N2 and S3: distance=3.328 ang___

## Bond Angles:

for S3-F1-N2: angle=132.9 deg___

## Bond Orders (Mulliken):

between F1 and N2: order=2.852___ between F1 and S3: order=-0.082___
between N2 and S3: order=-0.082___

## 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.

### Hybridization in the Best Lewis Structure

1. A bonding orbital for F1-N2 with 1.9687 electrons
__has 46.63% F 1 character in a s0.69 p3 d2.58 hybrid
__has 53.37% N 2 character in a sp2.82 d12.9 hybrid

2. A bonding orbital for F1-N2 with 1.9866 electrons
__has 50.22% F 1 character in a p3 d0.97 hybrid
__has 49.78% N 2 character in a p1.51 d2 hybrid

3. A bonding orbital for F1-N2 with 1.8642 electrons
__has 64.35% F 1 character in a s0.11 p3 d0.79 hybrid
__has 35.65% N 2 character in a sp1.11 d7.98 hybrid

4. A bonding orbital for F1-N2 with 1.6060 electrons
__has 67.89% F 1 character in a sp0.20 d0.46 hybrid
__has 32.11% N 2 character in a s0.11 p3 d0.19 hybrid

12. A lone pair orbital for F1 with 1.9999 electrons
__made from a p-pi orbital ( 99.45% p 0.55% d)

13. A lone pair orbital for F1 with 1.9999 electrons
__made from a sp1.42 hybrid

14. A lone pair orbital for F1 with 1.9998 electrons
__made from a s0.46 p3 hybrid

15. A lone pair orbital for F1 with 1.9990 electrons
__made from a sp1.18 hybrid

16. A lone pair orbital for N2 with 1.9999 electrons
__made from a s0.36 p3 hybrid

17. A lone pair orbital for N2 with 1.9997 electrons
__made from a sp0.71 hybrid

18. A lone pair orbital for N2 with 1.9995 electrons
__made from a p-pi orbital ( 99.28% p 0.72% d)

19. A lone pair orbital for N2 with 1.9984 electrons
__made from a sp2.22 hybrid

20. A lone pair orbital for N2 with 1.7601 electrons
__made from a sp0.97 d0.26 hybrid

79. A antibonding orbital for F1-N2 with 0.1368 electrons
__has 32.11% F 1 character in a sp0.20 d0.46 hybrid
__has 67.89% N 2 character in a s0.11 p3 d0.19 hybrid

-With core pairs on: F 1 N 2 S 3 S 3 S 3 S 3 S 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 F1-N2 with the 4th antibonding acceptor orbital, 79, for F1-N2 is 139. kJ/mol.

The interaction of the third bonding donor orbital, 3, for F1-N2 with the third antibonding acceptor orbital, 78, for F1-N2 is 38.1 kJ/mol.

The interaction of the third bonding donor orbital, 3, for F1-N2 with the 4th antibonding acceptor orbital, 79, for F1-N2 is 418. kJ/mol.

The interaction of 4th bonding donor orbital, 4, for F1-N2 with the antibonding acceptor orbital, 76, for F1-N2 is 159. kJ/mol.

The interaction of 4th bonding donor orbital, 4, for F1-N2 with the third antibonding acceptor orbital, 78, for F1-N2 is 273. kJ/mol.

The interaction of 4th bonding donor orbital, 4, for F1-N2 with the 4th antibonding acceptor orbital, 79, for F1-N2 is 37.2 kJ/mol.

The interaction of 5th lone pair donor orbital, 20, for N2 with the 4th antibonding acceptor orbital, 79, for F1-N2 is 106. kJ/mol.

The interaction of 4th antibonding donor orbital, 79, for F1-N2 with the third antibonding acceptor orbital, 78, for F1-N2 is 547. kJ/mol.

The interaction of bonding donor orbital, 1, for F1-N2 with the lone pair acceptor orbital, 21, for S3 is 4.01 kJ/mol.

The interaction of bonding donor orbital, 1, for F1-N2 with the 4th lone pair acceptor orbital, 24, for S3 is 14.7 kJ/mol.

The interaction of the third bonding donor orbital, 3, for F1-N2 with the lone pair acceptor orbital, 21, for S3 is 131. kJ/mol.

The interaction of the third bonding donor orbital, 3, for F1-N2 with the second lone pair acceptor orbital, 22, for S3 is 51.0 kJ/mol.

The interaction of the third bonding donor orbital, 3, for F1-N2 with the third lone pair acceptor orbital, 23, for S3 is 8.24 kJ/mol.

The interaction of the third bonding donor orbital, 3, for F1-N2 with the 4th lone pair acceptor orbital, 24, for S3 is 2.55 kJ/mol.

The interaction of 4th bonding donor orbital, 4, for F1-N2 with the lone pair acceptor orbital, 21, for S3 is 539. kJ/mol.

The interaction of 4th bonding donor orbital, 4, for F1-N2 with the second lone pair acceptor orbital, 22, for S3 is 93.2 kJ/mol.

The interaction of 4th bonding donor orbital, 4, for F1-N2 with the third lone pair acceptor orbital, 23, for S3 is 14.1 kJ/mol.

The interaction of 4th bonding donor orbital, 4, for F1-N2 with the 4th lone pair acceptor orbital, 24, for S3 is 50.2 kJ/mol.

The interaction of the third lone pair donor orbital, 14, for F1 with the lone pair acceptor orbital, 21, for S3 is 3.01 kJ/mol.

The interaction of 4th lone pair donor orbital, 15, for F1 with the lone pair acceptor orbital, 21, for S3 is 6.56 kJ/mol.

The interaction of 5th lone pair donor orbital, 20, for N2 with the lone pair acceptor orbital, 21, for S3 is 245. kJ/mol.

The interaction of 5th lone pair donor orbital, 20, for N2 with the second lone pair acceptor orbital, 22, for S3 is 8.15 kJ/mol.

The interaction of 4th antibonding donor orbital, 79, for F1-N2 with the 4th lone pair acceptor orbital, 24, for S3 is 7.07 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.

20 ----- 5.735

19 ----- -0.255

18 ----- -6.189

17 ----- -6.662

16 -^-v- -6.279

15 -^-v- -6.960
14 -^-v- -6.987

13 -^-v- -13.35

12 -^-v- -14.47
11 -^-v- -14.56

10 -^-v- -16.81

9 -^-v- -20.69

8 -^-v- -34.58

7 -^-v- -155.6

6 -^-v- -156.1
5 -^-v- -156.1

4 -^-v- -208.8

3 -^-v- -381.8

2 -^-v- -660.8

1 -^-v- -2388.

## 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 = -552.5731094686 Hartrees

* Note: Isomers SNF and NSF are lower in energy.