Scribd
Upload
139 views4 pages

Nf3 Calculation

The document summarizes key properties of the NF3 molecule, including: - Atomic charges, with nitrogen having a slight positive charge and fluorines a slight negative charge, resulting in a dipole moment of 0.26 Debye. - Bond lengths between nitrogen and each fluorine of approximately 1.42 angstroms. Bond angles between nitrogen and each fluorine of around 101.5 degrees. - Bond orders between nitrogen and each fluorine of 0.867 based on Mulliken population analysis. - The best Lewis structure has sp3 hybridization of nitrogen and sp3 hybridization of fluorines, with lone pair orbitals on nitrogen and fluorines. - Donor-accept

Uploaded by

Nguyen Tri Nguyen
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PDF, TXT or read online on Scribd
139 views4 pages

Nf3 Calculation

The document summarizes key properties of the NF3 molecule, including: - Atomic charges, with nitrogen having a slight positive charge and fluorines a slight negative charge, resulting in a dipole moment of 0.26 Debye. - Bond lengths between nitrogen and each fluorine of approximately 1.42 angstroms. Bond angles between nitrogen and each fluorine of around 101.5 degrees. - Bond orders between nitrogen and each fluorine of 0.867 based on Mulliken population analysis. - The best Lewis structure has sp3 hybridization of nitrogen and sp3 hybridization of fluorines, with lone pair orbitals on nitrogen and fluorines. - Donor-accept

Uploaded by

Nguyen Tri Nguyen
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
Available Formats
Download as PDF, TXT or read online on Scribd
You are on page 1/ 4

Schupf Computational Chemistry Lab https://www.colby.edu/chemistry/webmo/NF3.

html

NF3, nitrogen trifluoride

F3
\
N1 - F2
/
F4
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= 0.097
F2 charge=-0.032
F3 charge=-0.032
F4 charge=-0.032
with a dipole moment of 0.26269 Debye

Bond Lengths:
between N1 and F2: distance=1.420 ang___ between N1 and F3: distance=1.421 ang___
between N1 and F4: distance=1.419 ang___

Bond Angles:
for F3-N1-F2: angle=101.6 deg___ for F4-N1-F2: angle=101.5 deg___

Top of page.

Bond Orders (Mulliken):


between N1 and F2: order=0.867___ between N1 and F3: order=0.867___
between N1 and F4: order=0.867___

Top of page.

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 N1-F2 with 1.9905 electrons

1 of 4 10/4/2022, 8:08 AM
Schupf Computational Chemistry Lab https://www.colby.edu/chemistry/webmo/NF3.html

__has 37.44% N 1 character in a s0.45 p3 hybrid


__has 62.56% F 2 character in a s0.37 p3 hybrid

2. A bonding orbital for N1-F3 with 1.9905 electrons


__has 37.43% N 1 character in a s0.45 p3 hybrid
__has 62.57% F 3 character in a s0.37 p3 hybrid

3. A bonding orbital for N1-F4 with 1.9905 electrons


__has 37.44% N 1 character in a s0.45 p3 hybrid
__has 62.56% F 4 character in a s0.37 p3 hybrid

8. A lone pair orbital for N1 with 1.9990 electrons


__made from a sp0.62 hybrid

9. A lone pair orbital for F2 with 1.9982 electrons


__made from a sp0.16 hybrid

10. A lone pair orbital for F2 with 1.9829 electrons


__made from a s0.10 p3 hybrid

11. A lone pair orbital for F2 with 1.9732 electrons


__made from a p-pi orbital ( 99.98% p)

12. A lone pair orbital for F3 with 1.9982 electrons


__made from a sp0.16 hybrid

13. A lone pair orbital for F3 with 1.9831 electrons


__made from a s0.10 p3 hybrid

14. A lone pair orbital for F3 with 1.9733 electrons


__made from a p-pi orbital ( 99.98% p)

15. A lone pair orbital for F4 with 1.9982 electrons


__made from a sp0.16 hybrid

16. A lone pair orbital for F4 with 1.9829 electrons


__made from a s0.10 p3 hybrid

17. A lone pair orbital for F4 with 1.9731 electrons


__made from a p-pi orbital ( 99.98% p)

-With core pairs on: N 1 F 2 F 3 F 4 -

Top of page.

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.

2 of 4 10/4/2022, 8:08 AM
Schupf Computational Chemistry Lab https://www.colby.edu/chemistry/webmo/NF3.html

Interactions greater than 20 kJ/mol for bonding and lone pair orbitals are listed below.

The interaction of the third lone pair donor orbital, 11, for F2 with the antibonding acceptor orbital, 95, for
N1-F3 is 28.9 kJ/mol.

The interaction of the third lone pair donor orbital, 11, for F2 with the antibonding acceptor orbital, 96, for
N1-F4 is 28.1 kJ/mol.

The interaction of the third lone pair donor orbital, 14, for F3 with the antibonding acceptor orbital, 94, for
N1-F2 is 28.4 kJ/mol.

The interaction of the third lone pair donor orbital, 14, for F3 with the antibonding acceptor orbital, 96, for
N1-F4 is 28.2 kJ/mol.

The interaction of the third lone pair donor orbital, 17, for F4 with the antibonding acceptor orbital, 94, for
N1-F2 is 28.2 kJ/mol.

The interaction of the third lone pair donor orbital, 17, for F4 with the antibonding acceptor orbital, 95, for
N1-F3 is 28.9 kJ/mol.

Top of page.

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.

21 ----- 6.163

20 ----- -2.465 19 ----- -2.471

18 ----- -2.788

17 -^-v- -9.095

16 -^-v- -10.53

15 -^-v- -10.94 14 -^-v- -10.94

13 -^-v- -11.99 12 -^-v- -12.00

11 -^-v- -14.17

3 of 4 10/4/2022, 8:08 AM
Schupf Computational Chemistry Lab https://www.colby.edu/chemistry/webmo/NF3.html

10 -^-v- -15.93 9 -^-v- -15.94

8 -^-v- -20.85

7 -^-v- -30.95 6 -^-v- -30.95

5 -^-v- -34.04

4 -^-v- -385.6

3 -^-v- -657.9 2 -^-v- -657.9 1 -^-v- -657.9

Top of page.

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 = -354.2524967731 Hartrees

Top of page.

-> Return to Molecular Structure Page. -> Return to Chemistry Home Page

4 of 4 10/4/2022, 8:08 AM

You might also like

pFad - Phonifier reborn

Pfad - The Proxy pFad of © 2024 Garber Painting. All rights reserved.

Note: This service is not intended for secure transactions such as banking, social media, email, or purchasing. Use at your own risk. We assume no liability whatsoever for broken pages.


Alternative Proxies:

Alternative Proxy

pFad Proxy

pFad v3 Proxy

pFad v4 Proxy