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Dear Prof. Lu
Thank you so much for your suggestion. I am wondering if you can help me with a more chemically intuitive explain for the orbital term in sobEDAw. It will help me alot. I have read the paper, and I saw the approach by using the area of interaction by IGMH to evaluate the interaction is very useful. Can you please guide me how to extract the area value for interaction by VMD.
Thank you so much,
Best regards,
Duc
Dear Prof. Lu
I am trying to apply sobEDAw method to analyze the transistion state of the enantiodetermining step in my reaction. The TS4 and TS4' is corresponding to Re face and Si face attack while TS4 and TS2 are leading to different regio-isomer. I am expecting that TS4 would has significant pi-pi stabilization than the other which should has a strongest dispersion interaction, I guess. The result I got is shown below. The electrostatic and dispersion terms of all 3 transition state are comparable. The only significant difference is Orbital energy, I had read the orignial paper of sobEDA. However, as a synthetic chemist, I don't have much understanding about the orbital interaction terms. Would it represent for pi-pi interaction (weak interaction) for the complex that I am studying.
TS4 TS4’ TS2
ΔE_int interaction (kcal/mol) -79.75 -69.49 -72.56
ΔE_els electrostatic (kcal/mol) -86.11 -85.35 -87.69
ΔE_xrep exchange-repulsion (kcal/mol) 258.64 246.65 261.82
ΔE_orb orbital (kcal/mol) -172.97 -151.38 -166.95
ΔE_disp dispersion (kcal/mol) -79.31 -79.41 -79.73
I am looking forward to your help.
Thank you so much,
Best regards,
Duc
Dear Prof. Lu
Thank you so much for your response. I have remove the CPCM model. The dispersion energy was missing because I forgot to include keword p at the input line.
Agian, thank you so much. It works for me now.
Best regards,
Duc
Dear Prof. Liu
I am so sorry for the late response. I did not see your response. The attachment here is the input and the result I obtain from the sobEDA analysis.
https://drive.google.com/drive/u/1/fold … Yqmn9REZyM
Thank you so much for helping me look at this.
Best regards,
Duc
Dear Prof. Lu
I are learning and trying to apply the sobEDA from Multiwfn to analyze the TS of my reaction. However, I got a result that is quite not right. I got a very large Pauli Repulsion Component and the Orbital Energy is 0. I don't know if it is normal or not.
Thank you so much,
Best regards,
Duc
Ps. this is the result I got out from sobEDA
Number of fragments: 2
Charge and spin multiplicity of fragment 1: 0 1
Indices of atoms in fragment 1: 1-305,307-310,312-316,320-325,332-335,342-357
Generating Gaussian input file of fragment 1 via Multiwfn (fragment1.gjf)
Running: /libs/G16A03/g16/g16 < fragment1.inp &> fragment1.out
Finished successfully!
Running: formchk fragment1.chk fragment1.fch
Energy components of fragment 1:
E_tot = -9073.91329240 Hartree
E_T = 8874.388697 Hartree
E_els = -16696.97158640 Hartree
E_x = -1188.381678 Hartree
E_c = -62.948725 Hartree
E_disp = 0 Hartree
Charge and spin multiplicity of fragment 2: 0 1
Indices of atoms in fragment 2: 306,311,317-319,326-331,336-341,358-368
Generating Gaussian input file of fragment 2 via Multiwfn (fragment2.gjf)
Running: /libs/G16A03/g16/g16 < fragment2.inp &> fragment2.out
Finished successfully!
Running: formchk fragment2.chk fragment2.fch
Energy components of fragment 2:
E_tot = -3037.76710276 Hartree
E_T = 3034.565103 Hartree
E_els = -5910.20008976 Hartree
E_x = -156.304736 Hartree
E_c = -5.827380 Hartree
E_disp = 0 Hartree
Generating fch file of promolecular state via Multiwfn (promol.fch)
Running: unfchk promol.fch promol.chk
Generating Gaussian input file of promolecular state via Multiwfn (promol.gjf)
Running: /libs/G16A03/g16/g16 < promol.gjf &> promol.out
Finished successfully!
Energy components of promolecular state:
E_tot = -12112.0777427 Hartree
E_T = 11908.953801 Hartree
E_els = -22607.3780557 Hartree
E_x = -1344.820008 Hartree
E_c = -68.833480 Hartree
E_disp = 0 Hartree
Generating Gaussian input file of final state (final.gjf)
Running: /libs/G16A03/g16/g16 < final.gjf &> final.out
Finished successfully!
Energy components of final state:
E_tot = -12111.7861984 Hartree
E_T = 11909.537623 Hartree
E_els = -22607.6593914 Hartree
E_x = -1344.829591 Hartree
E_c = -68.834839 Hartree
E_disp = 0 Hartree
Frozen state energy: Hartree
*************************
***** Final results *****
*************************
Total interaction energy: -66.39 kcal/mol
Physical components of interaction energy derived by sobEDA:
Electrostatic (E_els): -129.51 kcal/mol
Exchange (E_x): -83.83 kcal/mol
Pauli repulsion (E_rep): 7600449.90 kcal/mol
Exchange-repulsion (E_xrep = E_x + E_rep): 7600366.07 kcal/mol
Orbital (E_orb): 0.00 kcal/mol
DFT correlation (E_DFTc): -36.00 kcal/mol
Dispersion correction (E_dc): 0.00 kcal/mol
Coulomb correlation (E_c = E_DFTc + E_dc): -36.00 kcal/mol
Please do not forget to cite original paper of Multiwfn program and sobEDA method in your work!
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