I do NBO calculation for NKX-2553. I want to calculate resonance energy from second order energy lowering, how can I do it? Thanks.
Dear,
If you are familiar with Gaussian software, following instruction can be helpful.
Assume that, for simplicity, you are going to perform calculation for Acetone using HF/3-21g*.
First, you should perform optimization as follows:
# HF/3-21g opt freq
"freq" keyword is included in order to sure that your optimized structure is a true global minimum; i.e. there is no any imaginary frequencies in the corresponding calculation. Now, on the optimized structure, NBO calculation can be performed using following command:
#HF/3-21G pop=nbo
It should be noted that, in order to obtain more accurate results
, you can use larger basis set or even more accurate method; e.g. B3LYP/6-311G**. The part of output you are looking for will be as follows:
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) AcceptorNBO (j) kcal/mol a.u. a.u.
=====================================================================================
within unit 1
1. BD ( 1) C 1 - O 2 / 17. RY*( 1) C 1 2.34 2.47 0.068
2. BD ( 2) C 1 - O 2 / 43. BD*( 1) C 3 - H 4 2.10 1.18 0.044
2. BD ( 2) C 1 - O 2 / 44. BD*( 1) C 3 - H 5 2.10 1.18 0.044
2. BD ( 2) C 1 - O 2 / 46. BD*( 1) C 7 - H 8 2.10 1.18 0.044
2. BD ( 2) C 1 - O 2 / 47. BD*( 1) C 7 - H 9 2.10 1.18 0.044
3. BD ( 1) C 1 - C 3 / 21. RY*( 1) O 2 1.44 2.91 0.058
3. BD ( 1) C 1 - C 3 / 32. RY*( 1) C 7 1.56 2.02 0.050
3. BD ( 1) C 1 - C 3 / 43. BD*( 1) C 3 - H 4 0.87 1.53 0.033
3. BD ( 1) C 1 - C 3 / 44. BD*( 1) C 3 - H 5 0.87 1.53 0.033
3. BD ( 1) C 1 - C 3 / 45. BD*( 1) C 3 - H 6 0.84 1.56 0.032
3. BD ( 1) C 1 - C 3 / 48. BD*( 1) C 7 - H 10 1.50 1.56 0.043
4. BD ( 1) C 1 - C 7 / 21. RY*( 1) O 2 1.44 2.91 0.058
4. BD ( 1) C 1 - C 7 / 25. RY*( 1) C 3 1.56 2.02 0.050
4. BD ( 1) C 1 - C 7 / 45. BD*( 1) C 3 - H 6 1.50 1.56 0.043
4. BD ( 1) C 1 - C 7 / 46. BD*( 1) C 7 - H 8 0.87 1.53 0.033
4. BD ( 1) C 1 - C 7 / 47. BD*( 1) C 7 - H 9 0.87 1.53 0.033
4. BD ( 1) C 1 - C 7 / 48. BD*( 1) C 7 - H 10 0.84 1.56 0.032
5. BD ( 1) C 3 - H 4 / 19. RY*( 3) C 1 0.71 1.72 0.031
5. BD ( 1) C 3 - H 4 / 39. BD*( 1) C 1 - O 2 2.07 1.53 0.050
5. BD ( 1) C 3 - H 4 / 40. BD*( 2) C 1 - O 2 5.78 0.90 0.065
5. BD ( 1) C 3 - H 4 / 44. BD*( 1) C 3 - H 5 0.58 1.37 0.025
5. BD ( 1) C 3 - H 4 / 45. BD*( 1) C 3 - H 6 0.68 1.40 0.028
6. BD ( 1) C 3 - H 5 / 19. RY*( 3) C 1 0.71 1.72 0.031
6. BD ( 1) C 3 - H 5 / 39. BD*( 1) C 1 - O 2 2.07 1.53 0.050
6. BD ( 1) C 3 - H 5 / 40. BD*( 2) C 1 - O 2 5.78 0.90 0.065
6. BD ( 1) C 3 - H 5 / 43. BD*( 1) C 3 - H 4 0.58 1.37 0.025
6. BD ( 1) C 3 - H 5 / 45. BD*( 1) C 3 - H 6 0.68 1.40 0.028
7. BD ( 1) C 3 - H 6 / 17. RY*( 1) C 1 0.71 1.72 0.031
7. BD ( 1) C 3 - H 6 / 39. BD*( 1) C 1 - O 2 1.03 1.53 0.036
7. BD ( 1) C 3 - H 6 / 41. BD*( 1) C 1 - C 3 0.68 1.30 0.027
7. BD ( 1) C 3 - H 6 / 42. BD*( 1) C 1 - C 7 3.69 1.30 0.062
7. BD ( 1) C 3 - H 6 / 43. BD*( 1) C 3 - H 4 0.74 1.37 0.028
7. BD ( 1) C 3 - H 6 / 44. BD*( 1) C 3 - H 5 0.74 1.37 0.028
8. BD ( 1) C 7 - H 8 / 19. RY*( 3) C 1 0.71 1.72 0.031
8. BD ( 1) C 7 - H 8 / 39. BD*( 1) C 1 - O 2 2.07 1.53 0.050
8. BD ( 1) C 7 - H 8 / 40. BD*( 2) C 1 - O 2 5.78 0.90 0.065
8. BD ( 1) C 7 - H 8 / 47. BD*( 1) C 7 - H 9 0.58 1.37 0.025
8. BD ( 1) C 7 - H 8 / 48. BD*( 1) C 7 - H 10 0.68 1.40 0.028
9. BD ( 1) C 7 - H 9 / 19. RY*( 3) C 1 0.71 1.72 0.031
9. BD ( 1) C 7 - H 9 / 39. BD*( 1) C 1 - O 2 2.07 1.53 0.050
9. BD ( 1) C 7 - H 9 / 40. BD*( 2) C 1 - O 2 5.78 0.90 0.065
9. BD ( 1) C 7 - H 9 / 46. BD*( 1) C 7 - H 8 0.58 1.37 0.025
9. BD ( 1) C 7 - H 9 / 48. BD*( 1) C 7 - H 10 0.68 1.40 0.028
10. BD ( 1) C 7 - H 10 / 17. RY*( 1) C 1 0.71 1.72 0.031
10. BD ( 1) C 7 - H 10 / 39. BD*( 1) C 1 - O 2 1.03 1.53 0.036
10. BD ( 1) C 7 - H 10 / 41. BD*( 1) C 1 - C 3 3.69 1.30 0.062
10. BD ( 1) C 7 - H 10 / 42. BD*( 1) C 1 - C 7 0.68 1.30 0.027
10. BD ( 1) C 7 - H 10 / 46. BD*( 1) C 7 - H 8 0.74 1.37 0.028
10. BD ( 1) C 7 - H 10 / 47. BD*( 1) C 7 - H 9 0.74 1.37 0.028
11. CR ( 1) C 1 / 17. RY*( 1) C 1 0.79 12.16 0.088
11. CR ( 1) C 1 / 26. RY*( 2) C 3 1.67 12.17 0.127
11. CR ( 1) C 1 / 33. RY*( 2) C 7 1.67 12.17 0.127
12. CR ( 1) O 2 / 17. RY*( 1) C 1 10.63 21.12 0.425
12. CR ( 1) O 2 / 22. RY*( 2) O 2 1.02 21.99 0.133
13. CR ( 1) C 3 / 18. RY*( 2) C 1 2.00 12.19 0.139
13. CR ( 1) C 3 / 20. RY*( 4) C 1 0.53 12.70 0.074
13. CR ( 1) C 3 / 29. RY*( 1) H 4 1.47 11.97 0.118
13. CR ( 1) C 3 / 30. RY*( 1) H 5 1.47 11.97 0.118
13. CR ( 1) C 3 / 31. RY*( 1) H 6 1.57 11.97 0.122
14. CR ( 1) C 7 / 18. RY*( 2) C 1 2.00 12.19 0.139
14. CR ( 1) C 7 / 20. RY*( 4) C 1 0.53 12.70 0.074
14. CR ( 1) C 7 / 36. RY*( 1) H 8 1.47 11.97 0.118
14. CR ( 1) C 7 / 37. RY*( 1) H 9 1.47 11.97 0.118
14. CR ( 1) C 7 / 38. RY*( 1) H 10 1.57 11.97 0.122
15. LP ( 1) O 2 / 17. RY*( 1) C 1 26.05 1.96 0.202
15. LP ( 1) O 2 / 41. BD*( 1) C 1 - C 3 1.30 1.55 0.040
15. LP ( 1) O 2 / 42. BD*( 1) C 1 - C 7 1.30 1.55 0.040
16. LP ( 2) O 2 / 41. BD*( 1) C 1 - C 3 26.74 1.05 0.151
16. LP ( 2) O 2 / 42. BD*( 1) C 1 - C 7 26.74 1.05 0.151
For example, the last line indicates resonance (delocalization) of second lone pair of oxygen #2 with sigma star (sigma anti bonding orbital shown by BD*) of C1-C7 bond will lead to stabilization energy, E2 perturbation, as 26.74 kcal/mol.
I hope this simple example is helpful and can explain what you are looking for. If your problem is still remained unresolved, let me to know.
Best,
thanks Mr emamian... I want to calculate total resonance for my molecule from this calculations... I want to know... how sum(summation) this results for resonance???
I can not understand your mean properly. You can contact me via: [email protected] in order to more explanations.
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