Problem with importing ORCA data

[nbauer]

Hello,
I did a geometry optimization for the DMPO/OH adduct and calculated the spectroscopic parameters (g tensor, ....) with ORCA.
When I read the data with "orca2easyspin()", I don't get the 1:2:2:1 lines. Perhaps there is a problem reading the multiplicity from ORCA
into the SYS structure.

Looking forward to hear from you.
Thanks

[Stefan Stoll]

Please post the *.prop file as well as the ORCA input and output files here, so we can have a look what's going on.

[nbauer]

Hello,

I attached the files in dmpoOH.zip

Have a nice Weekend!
Thanks

[Stefan Stoll]

EasySpin reads in the ORCA results correctly. ORCA predicts a hf tensor [20 20 86] MHz for the 14N and [2.9, 4.1, 17.3] MHz for the 1H adjacent to the NO group. All other protons have couplings that are smaller than this. Therefore, the ORCA-calculated parameters will not give a 1:2:2:1 pattern when simulating this with garlic, even though that's the pattern that is observed experimentally.

One issue is that you have to calculate parameters for all conformations of the molecule that exist in solution and average over them. E.g., you need a series of different methyl group and OH group orientations, as they rotate freely in solution. For the EPR simulation, you will have to average the hf parameters over those conformations. Also, maybe you need to include some solvent model. I recommend posting to the ORCA forum about this.

[moreutz]

I have a similar probelm. Did you find a slution?