## SNF

 S3 \\ N1 - 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

N1 charge=-0.114
F2 charge=-0.139
S3 charge= 0.254
with a dipole moment of 2.50354 Debye

## Bond Lengths:

between N1 and F2: distance=1.532 ang___ between N1 and S3: distance=1.558 ang___

## Bond Angles:

for S3-N1-F2: angle=111.4 deg___

## Bond Orders (Mulliken):

between N1 and F2: order=0.639___ between N1 and S3: order=1.924___

## 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 N1-F2 with 1.9959 electrons
__has 32.82% N 1 character in a s0.29 p3 hybrid
__has 67.18% F 2 character in a s0.38 p3 hybrid

2. A bonding orbital for N1-S3 with 1.9987 electrons
__has 53.18% N 1 character in a p-pi orbital ( 99.65% p 0.35% d)
__has 46.82% S 3 character in a p-pi orbital ( 98.62% p 1.38% d)

3. A bonding orbital for N1-S3 with 1.9911 electrons
__has 64.32% N 1 character in a sp2.40 hybrid
__has 35.68% S 3 character in a s0.64 p3 hybrid

11. A lone pair orbital for N1 with 1.9959 electrons

12. A lone pair orbital for F2 with 1.9985 electrons

13. A lone pair orbital for F2 with 1.9935 electrons

14. A lone pair orbital for F2 with 1.9674 electrons
__made from a p-pi orbital ( 99.99% p)

15. A lone pair orbital for S3 with 1.9981 electrons

16. A lone pair orbital for S3 with 1.8684 electrons
__made from a s0.05 p3 hybrid

77. A antibonding orbital for N1-F2 with 0.1310 electrons
__has 67.18% N 1 character in a s0.29 p3 hybrid
__has 32.82% F 2 character in a s0.38 p3 hybrid

-With core pairs on: N 1 F 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 the third lone pair donor orbital, 14, for F2 with the antibonding acceptor orbital, 78, for N1-S3 is 52.8 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for S3 with the antibonding acceptor orbital, 77, for N1-F2 is 212. 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 ----- 5.523

19 ----- -0.328

18 ----- -2.750

17 ----- -5.470

16 -^-v- -7.196

15 -^-v- -8.498

14 -^-v- -9.070

13 -^-v- -11.13

12 -^-v- -11.39

11 -^-v- -12.81

10 -^-v- -16.08

9 -^-v- -23.65

8 -^-v- -29.40

7 -^-v- -156.9

6 -^-v- -157.2
5 -^-v- -157.3

4 -^-v- -210.0

3 -^-v- -381.8

2 -^-v- -656.0

1 -^-v- -2389.

## 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 = -552.7865072678 Hartrees