Dateien nach "Kaffee/1-methylxanthine" hochladen

Kaffee/1-methylxanthine/orca.nmrspec

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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 {14 15 16} end                   
+end                                   #end equiv nucl block
+END                                   #essential end of input

Kaffee/1-methylxanthine/orca.xyz

@@ -0,0 +1,20 @@
+18
+Coordinates from ORCA-job orca E -600.684383676337
+  N           1.52972356809668      0.64363171324510     -0.26585163091034
+  C           1.69964303838664     -0.75403854713619     -0.44057753659255
+  N           0.53679413672653     -1.51418157765442     -0.30751880321997
+  C           0.32014041226135      1.33914566631936      0.02448245502561
+  C          -0.79260662958838      0.42869169345212      0.13312440995909
+  C          -0.68324520512699     -0.94924262739151     -0.02966476266690
+  N          -2.13203111202062      0.64065104409515      0.39608906513058
+  C          -2.73390477975091     -0.58553209681167      0.37804039960944
+  N          -1.88086932760558     -1.57944050309496      0.12106708576156
+  H          -3.80896081611217     -0.71154851101395      0.55915048226001
+  O           2.78046092733851     -1.27104009602269     -0.68994617151460
+  O           0.29137160631347      2.56117776365553      0.15452931804370
+  H          -2.55685020996535      1.55317341857226      0.56728616702006
+  C           2.72074894545558      1.47938466592540     -0.39335108362608
+  H           3.57577356689772      0.81676839470749     -0.60785854074120
+  H           2.58346580976717      2.21586866899486     -1.20908122194629
+  H           2.89002415489480      2.04522726567191      0.54342870368584
+  H           0.63733148613157     -2.52253210381378     -0.43430068977795

Kaffee/1-methylxanthine/orca_nmr.inp

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+!TPSS pcSseg-3 autoaux tightscf NMR  
+
+*xyzfile 0 1 orca_opt.xyz

Kaffee/1-methylxanthine/orca_opt.xyz

@@ -0,0 +1,20 @@
+18
+
+  N      1.529724    0.643632   -0.265852
+  C      1.699643   -0.754039   -0.440578
+  N      0.536794   -1.514182   -0.307519
+  C      0.320140    1.339146    0.024482
+  C     -0.792607    0.428692    0.133124
+  C     -0.683245   -0.949243   -0.029665
+  N     -2.132031    0.640651    0.396089
+  C     -2.733905   -0.585532    0.378040
+  N     -1.880869   -1.579441    0.121067
+  H     -3.808961   -0.711549    0.559150
+  O      2.780461   -1.271040   -0.689946
+  O      0.291372    2.561178    0.154529
+  H     -2.556850    1.553173    0.567286
+  C      2.720749    1.479385   -0.393351
+  H      3.575774    0.816768   -0.607859
+  H      2.583466    2.215869   -1.209081
+  H      2.890024    2.045227    0.543429
+  H      0.637331   -2.522532   -0.434301

Kaffee/1-methylxanthine/orca_sscc.inp

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+! PBE pcJ-3 autoaux tightscf  
+
+*xyzfile 0 1 orca_opt.xyz
+
+%eprnmr
+ Nuclei = all H {ssall}
+end