Hi everyone, recently I tried to do my first NMR calculation with ORCA, during my internship I've observed a side product and since I'm having some problems figuring out the structure I wanted to try an NMR simulation for a molecule I think could be said side product and compare it with experimental data. The workflow I used is this:
- Optimization (of my molecule and TMS):
!B3LYP D4 OPT FREQ defé-TZVP TightSCF CPCM(chcl3)
2)NMR calculation (of the molecule and TMS):
! WB97X-D4 pcSseg-2 NMR TightSCF CPCM(chcl3) %eprnmr Nuclei = all H { ssall } Nuclei = all C { ssall } Nuclei = all S { ssall } Nuclei = all N { ssall } end
3)I created the .nmrspec file (the NMR calculation file were named asdf and the optimization were named asd)
NMRShieldingFile = "asdf" NMRCouplingFile = "asdf" NMRSpecFreq = 400.00 PrintLevel = 0 NMRCoal = 1 NMRREF [1] = 31,65 NMRREF [2] = 189,39 end END
- I tried to run the orca_nmrspectrum to create the spectrum (or the file to put in gnuplot to have the NMR spectrum), I wrote in the cmd:
orca_nmrspectrum asdf.gbw asdf.nmrspec > output
After a minute I got this error: [file orca_tools/qcmem.cpp, line 1018]: OUT OF MEMORY ERROR!
I don't know where is the problem since I followed the instructions on the manual.