NSF

N3
\\
S1 - 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

S1 charge= 0.575
F2 charge=-0.280
N3 charge=-0.295
with a dipole moment of 2.22735 Debye

Bond Lengths:

between S1 and F2: distance=1.774 ang___ between S1 and N3: distance=1.472 ang___

Bond Angles:

for N3-S1-F2: angle=117.7 deg___

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Bond Orders (Mulliken):

between S1 and F2: order=0.445___ between S1 and N3: order=2.415___

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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 S1-F2 with 1.8903 electrons
__has 13.64% S 1 character in a s0.53 p3 d2.30 hybrid
__has 86.36% F 2 character in a s0.41 p3 hybrid

2. A bonding orbital for S1-N3 with 1.9840 electrons
__has 40.21% S 1 character in a s0.98 p3 d0.13 hybrid
__has 59.79% N 3 character in a sp2.68 hybrid

3. A bonding orbital for S1-N3 with 1.9993 electrons
__has 63.01% S 1 character in a p-pi orbital ( 98.99% p 1.01% d)
__has 36.99% N 3 character in a p-pi orbital ( 99.54% p 0.46% d)

4. A bonding orbital for S1-N3 with 1.8872 electrons
__has 15.21% S 1 character in a s0.29 p3 d2.57 hybrid
__has 84.79% N 3 character in a s0.08 p3 hybrid

12. A lone pair orbital for S1 with 1.9964 electrons
__made from a sp0.35 hybrid

13. A lone pair orbital for F2 with 1.9987 electrons
__made from a sp0.21 hybrid

14. A lone pair orbital for F2 with 1.9828 electrons
__made from a s0.17 p3 hybrid

15. A lone pair orbital for F2 with 1.9773 electrons
__made from a p-pi orbital ( 99.99% p)

16. A lone pair orbital for N3 with 1.9948 electrons
__made from a sp0.41 hybrid

76. A antibonding orbital for S1-F2 with 0.1243 electrons
__has 86.36% S 1 character in a s0.53 p3 d2.30 hybrid
__has 13.64% F 2 character in a s0.41 p3 hybrid

79. A antibonding orbital for S1-N3 with 0.1052 electrons
__has 84.79% S 1 character in a s0.29 p3 d2.57 hybrid
__has 15.21% N 3 character in a s0.08 p3 hybrid

-With core pairs on: S 1 S 1 S 1 S 1 S 1 F 2 N 3 -

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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 S1-F2 with the third antibonding acceptor orbital, 79, for S1-N3 is 426. kJ/mol.

The interaction of bonding donor orbital, 2, for S1-N3 with the antibonding acceptor orbital, 76, for S1-F2 is 47.8 kJ/mol.

The interaction of the third bonding donor orbital, 4, for S1-N3 with the antibonding acceptor orbital, 76, for S1-F2 is 362. kJ/mol.

The interaction of the third bonding donor orbital, 4, for S1-N3 with the third antibonding acceptor orbital, 79, for S1-N3 is 35.8 kJ/mol.

The interaction of lone pair donor orbital, 13, for F2 with the third antibonding acceptor orbital, 79, for S1-N3 is 32.9 kJ/mol.

The interaction of the second lone pair donor orbital, 14, for F2 with the antibonding acceptor orbital, 77, for S1-N3 is 21.7 kJ/mol.

The interaction of the third lone pair donor orbital, 15, for F2 with the second antibonding acceptor orbital, 78, for S1-N3 is 28.6 kJ/mol.

The interaction of the third antibonding donor orbital, 79, for S1-N3 with the antibonding acceptor orbital, 76, for S1-F2 is 1675 kJ/mol.

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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 ----- 5.200

19 ----- 0.298


18 ----- -2.763


17 ----- -5.037


16 -^-v- -8.059


15 -^-v- -9.247

14 -^-v- -9.536


13 -^-v- -10.60

12 -^-v- -11.48

11 -^-v- -12.19


10 -^-v- -16.15


9 -^-v- -24.48


8 -^-v- -29.10


7 -^-v- -158.8

6 -^-v- -158.9
5 -^-v- -159.0


4 -^-v- -211.8


3 -^-v- -379.6


2 -^-v- -655.7


1 -^-v- -2391.

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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 = -552.8255143528 Hartrees

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