I am getting π-n transitions from NBO Analysis with energy in range 12-44kcal/mol. What do these type of interactions indicate?

02 February 2016 1 6K Report

NBO Analysis, DFT

Bojidarka B. Ivanova

Mr. Deval,

You can pay attention to the equation of stabilization energy E(2). E(2) depens on (Ej-Ei). Those values are given separately to values of E(2). Please pay attention to an output shown-below. Ei and Ej are orbital energies. So that this E(2) gives you informaion about those energies. E(2) contains also information about orbital occupacy. The values you can find in output as well:

H2CO (B3LYP/6-31+G(d,p)//B3PW91/SDD)

(Occupancy) Bond orbital/ Coefficients/ Hybrids

-------------------------------------------------------------------------------

1. (2.00000) BD ( 1) O 1- C 2

( 64.11%) 0.8007* O 1 s( 0.00%)p 1.00(100.00%)

0.0000 0.0000 0.0000 0.0000 0.0000

0.0000 0.0000 0.0000 0.9999 -0.0112

( 35.89%) 0.5991* C 2 s( 0.00%)p 1.00(100.00%)

0.0000 -0.0001 0.0000 0.0000 0.0000

0.0000 0.0000 0.0000 0.9991 0.0426

2. (1.99993) BD ( 2) O 1- C 2

( 65.87%) 0.8116* O 1 s( 35.10%)p 1.85( 64.90%)

0.0000 -0.5913 -0.0368 0.0000 0.8051

-0.0304 0.0000 0.0000 0.0000 0.0000

( 34.13%) 0.5842* C 2 s( 32.42%)p 2.08( 67.58%)

0.0000 -0.5622 -0.0903 0.0017 -0.8188

0.0739 0.0000 0.0000 0.0000 0.0000

3. (1.99495) BD ( 1) C 2- H 3

( 58.40%) 0.7642* C 2 s( 34.16%)p 1.93( 65.84%)

0.0000 0.5839 -0.0255 0.0004 -0.3979

0.0019 -0.7071 -0.0056 0.0000 0.0000

( 41.60%) 0.6450* H 3 s(100.00%)

0.9999 0.0108

4. (1.99495) BD ( 1) C 2- H 4

( 58.40%) 0.7642* C 2 s( 34.16%)p 1.93( 65.84%)

0.0000 0.5839 -0.0255 0.0004 -0.3979

0.0019 0.7071 0.0056 0.0000 0.0000

( 41.60%) 0.6450* H 4 s(100.00%)

0.9999 0.0108

5. (1.99991) CR ( 1) O 1 s(100.00%)p 0.00( 0.00%)

1.0000 0.0002 0.0000 0.0000 0.0001

0.0000 0.0000 0.0000 0.0000 0.0000

6. (1.99968) CR ( 1) C 2 s(100.00%)

1.0000 0.0000 0.0000 0.0000 0.0000

0.0000 0.0000 0.0000 0.0000 0.0000

7. (1.98946) LP ( 1) O 1 s( 65.02%)p 0.54( 34.98%)

-0.0002 0.8062 -0.0179 0.0000 0.5914

0.0042 0.0000 0.0000 0.0000 0.0000

8. (1.90845) LP ( 2) O 1 s( 0.00%)p 1.00(100.00%)

0.0000 0.0000 0.0000 0.0000 0.0000

0.0000 0.9998 0.0220 0.0000 0.0000

9. (0.00568) RY*( 1) O 1 s( 0.00%)p 1.00(100.00%)

0.0000 0.0000 0.0000 0.0000 0.0000

0.0000 -0.0220 0.9998 0.0000 0.0000

10. (0.00025) RY*( 2) O 1 s( 14.84%)p 5.74( 85.16%)

0.0000 -0.0226 0.3845 0.0094 0.0359

0.9221 0.0000 0.0000 0.0000 0.0003

11. (0.00000) RY*( 3) O 1 s( 85.05%)p 0.18( 14.95%)

12. (0.00000) RY*( 4) O 1 s( 99.99%)p 0.00( 0.01%)

13. (0.00000) RY*( 5) O 1 s( 0.00%)p 1.00(100.00%)

14. (0.00825) RY*( 1) C 2 s( 42.04%)p 1.38( 57.96%)

0.0000 -0.0437 0.6464 0.0251 -0.1092

-0.7534 0.0000 0.0000 0.0000 0.0000

15. (0.00003) RY*( 2) C 2 s( 0.00%)p 1.00(100.00%)

16. (0.00001) RY*( 3) C 2 s( 57.25%)p 0.75( 42.75%)

17. (0.00000) RY*( 4) C 2 s( 99.96%)p 0.00( 0.04%)

18. (0.00000) RY*( 5) C 2 s( 0.00%)p 1.00(100.00%)

19. (0.00310) RY*( 1) H 3 s(100.00%)

-0.0108 0.9999

20. (0.00310) RY*( 1) H 4 s(100.00%)

-0.0108 0.9999

21. (0.00000) BD*( 1) O 1- C 2

( 35.89%) 0.5991* O 1 s( 0.00%)p 1.00(100.00%)

( 64.11%) -0.8007* C 2 s( 0.00%)p 1.00(100.00%)

22. (0.00017) BD*( 2) O 1- C 2

( 34.13%) 0.5842* O 1 s( 35.10%)p 1.85( 64.90%)

0.0000 0.5913 0.0368 0.0000 -0.8051

0.0304 0.0000 0.0000 0.0000 0.0000

( 65.87%) -0.8116* C 2 s( 32.42%)p 2.08( 67.58%)

0.0000 0.5622 0.0903 -0.0017 0.8188

-0.0739 0.0000 0.0000 0.0000 0.0000

23. (0.04605) BD*( 1) C 2- H 3

( 41.60%) 0.6450* C 2 s( 34.16%)p 1.93( 65.84%)

0.0000 -0.5839 0.0255 -0.0004 0.3979

-0.0019 0.7071 0.0056 0.0000 0.0000

( 58.40%) -0.7642* H 3 s(100.00%)

-0.9999 -0.0108

24. (0.04605) BD*( 1) C 2- H 4

( 41.60%) 0.6450* C 2 s( 34.16%)p 1.93( 65.84%)

0.0000 -0.5839 0.0255 -0.0004 0.3979

-0.0019 -0.7071 -0.0056 0.0000 0.0000

( 58.40%) -0.7642* H 4 s(100.00%)

-0.9999 -0.0108

NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)

[Thresholds for printing: angular deviation > 1.0 degree]

hybrid p-character > 25.0%

orbital occupancy > 0.10e

Line of Centers Hybrid 1 Hybrid 2

--------------- ------------------- ------------------

NBO Theta Phi Theta Phi Dev Theta Phi Dev

===============================================================================

1. BD ( 1) O 1- C 2 90.0 180.0 0.0 0.0 90.0 0.0 0.0 90.0

3. BD ( 1) C 2- H 3 90.0 238.1 90.0 240.9 2.9 -- -- --

4. BD ( 1) C 2- H 4 90.0 121.9 90.0 119.1 2.9 -- -- --

7. LP ( 1) O 1 -- -- 90.0 0.0 -- -- -- --

8. LP ( 2) O 1 -- -- 90.0 90.0 -- -- -- --

Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

Threshold for printing: 0.50 kcal/mol

E(2) E(j)-E(i) F(i,j)

Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u.

===============================================================

within unit 1

2. BD ( 2) O 1- C 2 / 14. RY*( 1) C 2 0.90 1.43 0.032

3. BD ( 1) C 2- H 3 / 9. RY*( 1) O 1 2.10 1.39 0.048

4. BD ( 1) C 2- H 4 / 9. RY*( 1) O 1 2.10 1.39 0.048

5. CR ( 1) O 1 / 14. RY*( 1) C 2 3.34 19.31 0.227

6. CR ( 1) C 2 / 10. RY*( 2) O 1 0.64 11.03 0.075

6. CR ( 1) C 2 / 19. RY*( 1) H 3 0.59 10.99 0.072

6. CR ( 1) C 2 / 20. RY*( 1) H 4 0.59 10.99 0.072

7. LP ( 1) O 1 / 14. RY*( 1) C 2 7.50 1.10 0.081

7. LP ( 1) O 1 / 23. BD*( 1) C 2- H 3 0.53 1.14 0.022

7. LP ( 1) O 1 / 24. BD*( 1) C 2- H 4 0.53 1.14 0.022

8. LP ( 2) O 1 / 23. BD*( 1) C 2- H 3 17.03 0.70 0.099

8. LP ( 2) O 1 / 24. BD*( 1) C 2- H 4 17.03 0.70 0.099

Natural Bond Orbitals (Summary):

Principal Delocalizations

NBO Occupancy Energy (geminal,vicinal,remote)

=================================================================

Molecular unit 1 (CH2O)

1. BD ( 1) O 1- C 2 2.00000 -0.40506

2. BD ( 2) O 1- C 2 1.99993 -1.05606 14(g)

3. BD ( 1) C 2- H 3 1.99495 -0.57870 9(v)

4. BD ( 1) C 2- H 4 1.99495 -0.57870 9(v)

5. CR ( 1) O 1 1.99991 -18.93792 14(v)

6. CR ( 1) C 2 1.99968 -10.17988 10(v),19(v),20(v)

7. LP ( 1) O 1 1.98946 -0.73197 14(v),23(v),24(v)

8. LP ( 2) O 1 1.90845 -0.29504 23(v),24(v)

9. RY*( 1) O 1 0.00568 0.81615

10. RY*( 2) O 1 0.00025 0.85366

11. RY*( 3) O 1 0.00000 1.38971

12. RY*( 4) O 1 0.00000 41.73920

13. RY*( 5) O 1 0.00000 0.71559

14. RY*( 1) C 2 0.00825 0.36994

15. RY*( 2) C 2 0.00003 0.31160

16. RY*( 3) C 2 0.00001 0.46541

17. RY*( 4) C 2 0.00000 22.51708

18. RY*( 5) C 2 0.00000 0.28245

19. RY*( 1) H 3 0.00310 0.81405

20. RY*( 1) H 4 0.00310 0.81405

21. BD*( 1) O 1- C 2 0.00000 -0.04430

22. BD*( 2) O 1- C 2 0.00017 0.49263

23. BD*( 1) C 2- H 3 0.04605 0.40913

24. BD*( 1) C 2- H 4 0.04605 0.40913

Badges
Science topic

Similar topics
Physical Sciences
Energy

How to compare two groups with only two measurements?

Hiiiii everyone! I have an enquiry on statistical analysis. I was looking for many forum and it's still cannot solve my problem. I want to compare means of two groups of data but only with two...

03 March 2021 8,796 3 View

Could you recommend any books about Number Theory?

Beginner level books. High level books. Analytical Number Theory. Algebraic Number Theory. Combinatorical Number Theory. Books about partitions. Books about primes.

03 March 2021 7,174 5 View

Enhanced Yellow Fluorescent Protein (Aequorea victoria) DNA sequence?

I am on the lookout for the Enhanced Yellow Fluorescent Protein (Aequorea victoria) DNA sequence. Does anyone know where I can find it? Thank you in advance

03 March 2021 3,568 1 View

What kind of fluid could I use for a pitfall trap that also does not invalidate molecular testing?

Hi, I want to start testing pitfall trap to obtain ants samples, but I need to conduct molecular analysis on those insects. So, what kind of fluid can I use? Ethanol expires too early and I need...

03 March 2021 5,978 5 View

What's the best way to measure growth rates in House sparrow chicks from day 2 to day 10?

What's the best way to measure growth rates in House sparrow chicks from day 2 to day 10? Since, the growth curve from day 2 to 10 won't be like the "Logistic curve" it might not follow logistic...

03 March 2021 1,401 3 View

After a reference from Int J Body Compos Res, can any body help?

Hi, I am after the reference below, my library says it cannot obtain a copy either locally or internationally, any help appreciated! Chris Wang ZM, Heshka S, Wielopolski L, Pi-Sunyer FX, Pierson...

03 March 2021 6,193 1 View

Irradiation data for JAPAN?

Hi, Could you help me to get the latest (2019, 2020) solar resource data for a particular site in JAPAN? PV GIS and NSRDB data are not in reach to JAPAN, I'm looking for some other database for...

03 March 2021 961 3 View

Do we need to write protocol for a second study of a systematic review that has been registered and published?

I have conducted and published a systematic review and meta-analysis research with the topic related to public health and health pomotion (protocol was registed in PROSPERO). Now we want to...

03 March 2021 8,920 3 View

How to increase a model accuracy ?

dear community, my model is based feature extraction from non stationary signals using discrete Wavelet Transform and then using statistical features then machine learning classifiers in order to...

03 March 2021 6,994 5 View

Arena simulation - how do i model the following model in ARENA (see description) (new to ARENA)?

Hello, I'm fairly new to ARENA and I have the following problem: I have two queues in which, in each queue, a different order type arrives (both having an arrival rate of exponential 10). Order...

02 March 2021 2,431 3 View