## cyclic NOP

 N3 / || O1 - P2
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

O1 charge=-0.255
P2 charge= 0.504
N3 charge=-0.249
with a dipole moment of 3.31906 Debye

## Bond Lengths:

between O1 and P2: distance=1.641 ang___ between O1 and N3: distance=1.747 ang___
between P2 and N3: distance=1.609 ang___

## Bond Angles:

for N3-O1-P2: angle=56.61 deg___

## Bond Orders (Mulliken):

between O1 and P2: order=0.944___ between O1 and N3: order=0.645___
between P2 and N3: order=1.770___

## 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 O1-P2 with 1.9786 electrons
__has 76.04% O 1 character in a s0.58 p3 hybrid
__has 23.96% P 2 character in a s0.36 p3 d0.08 hybrid

2. A bonding orbital for O1-N3 with 1.9689 electrons
__has 68.16% O 1 character in a s0.11 p3 hybrid
__has 31.84% N 3 character in a s0.05 p3 hybrid

3. A bonding orbital for P2-N3 with 1.9897 electrons
__has 30.44% P 2 character in a s0.59 p3 d0.06 hybrid
__has 69.56% N 3 character in a s0.91 p3 hybrid

4. A bonding orbital for P2-N3 with 1.9978 electrons
__has 23.79% P 2 character in a p-pi orbital ( 96.72% p 3.28% d)
__has 76.21% N 3 character in a p-pi orbital ( 99.80% p 0.20% d)

12. A lone pair orbital for O1 with 1.9948 electrons

13. A lone pair orbital for O1 with 1.9397 electrons
__made from a p-pi orbital ( 99.94% p 0.06% d)

14. A lone pair orbital for P2 with 1.9987 electrons

15. A lone pair orbital for N3 with 1.9932 electrons

-With core pairs on: O 1 P 2 P 2 P 2 P 2 P 2 N 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 O1-P2 with the antibonding acceptor orbital, 77, for O1-N3 is 47.0 kJ/mol.

The interaction of bonding donor orbital, 2, for O1-N3 with the antibonding acceptor orbital, 76, for O1-P2 is 49.7 kJ/mol.

The interaction of the second lone pair donor orbital, 13, for O1 with the second antibonding acceptor orbital, 79, for P2-N3 is 72.2 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.

19 ----- 0.655

18 ----- -1.957

17 ----- -3.900

16 ----- -4.195

15 -^-v- -6.349

14 -^-v- -8.385

13 -^-v- -9.095

12 -^-v- -10.31

11 -^-v- -10.71

10 -^-v- -13.84

9 -^-v- -19.63

8 -^-v- -26.32

7 -^-v- -125.3

6 -^-v- -125.5

5 -^-v- -125.6

4 -^-v- -173.1

3 -^-v- -379.5

2 -^-v- -508.0

1 -^-v- -2070.

## 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 = -471.3011968418 Hartrees