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kilian 2026-05-04 11:08:05 +02:00
parent 58660318e7
commit 1bf681b9e0
5 changed files with 68 additions and 0 deletions
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12
Kaffee/theobromine/orca.nmrspec Normal file
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NMRShieldingFile = "orca_nmr" #property file for shieldings
NMRCouplingFile = "orca_sscc" #property file for couplings
NMRSpecFreq = 80.00 #spectrometer freq [MHz] (default 400)
PrintLevel = 0 #PrintLevel for debugging info
NMRCoal = 1.0 #threshold for merged lines [Hz] (default 1)
NMRREF[1] 31.77
NMRREF[6] 188.10
NMREquiv
1 {13 18 19} end
2 {15 16 17} end
end #end equiv nucl block
END #essential end of input

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Kaffee/theobromine/orca.xyz Normal file
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Coordinates from ORCA-job orca E -639.916149643644
N 1.48728339939779 0.62326497901565 -0.14006879395670
C 1.69436248673428 -0.76485699370387 -0.21800735367118
N 0.53154894826380 -1.54318849496937 -0.12746124001368
C 0.29640231088104 1.36824479185925 0.02336910900324
C -0.82084932436312 0.46136822576679 0.12578152678976
C -0.69240639596356 -0.92887699204469 0.04546585856007
N -2.17979287490421 0.69013710102263 0.27439475377772
C -2.76761278809620 -0.54283273080994 0.27912415242120
N -1.90010127179338 -1.54817173588909 0.14059782832102
C 0.65160564499585 -2.99346028480518 -0.18819235724515
O 2.80766231958614 -1.25243293850633 -0.35973065430501
O 0.29080480933986 2.59788874113368 0.05842846704239
C -2.81238524407629 1.98692650905597 0.44829403362542
H -3.90032643665364 1.88370500352996 0.28011824640808
H -3.85452680099801 -0.65901098420138 0.38640244822187
H 1.41443439765365 -3.26203154384451 -0.94147000711206
H -0.33597611487017 -3.41015448776193 -0.45435783642291
H 0.96945285796161 -3.40928921792298 0.79061621993522
H -2.38362281092540 2.70940470850890 -0.27010014719775
H -2.63367987699943 2.37803405086455 1.47016588142699
H 2.34668076182940 1.17421815200189 -0.22016928350852

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Kaffee/theobromine/orca_nmr.inp Normal file
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!TPSS pcSseg-3 autoaux tightscf NMR
*xyzfile 0 1 orca_opt.xyz

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Kaffee/theobromine/orca_opt.xyz Normal file
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N 1.487283 0.623265 -0.140069
C 1.694362 -0.764857 -0.218007
N 0.531549 -1.543188 -0.127461
C 0.296402 1.368245 0.023369
C -0.820849 0.461368 0.125782
C -0.692406 -0.928877 0.045466
N -2.179793 0.690137 0.274395
C -2.767613 -0.542833 0.279124
N -1.900101 -1.548172 0.140598
C 0.651606 -2.993460 -0.188192
O 2.807662 -1.252433 -0.359731
O 0.290805 2.597889 0.058428
C -2.812385 1.986927 0.448294
H -3.900326 1.883705 0.280118
H -3.854527 -0.659011 0.386402
H 1.414434 -3.262032 -0.941470
H -0.335976 -3.410154 -0.454358
H 0.969453 -3.409289 0.790616
H -2.383623 2.709405 -0.270100
H -2.633680 2.378034 1.470166
H 2.346681 1.174218 -0.220169

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Kaffee/theobromine/orca_sscc.inp Normal file
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! PBE pcJ-3 autoaux tightscf
*xyzfile 0 1 orca_opt.xyz
%eprnmr
Nuclei = all H {ssall}
end