Dateien nach "Kaffee/caffeine" hochladen

Kaffee/caffeine/orca.inp

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+!PBE D4 DEF2-SVP OPT
+* xyzfile 0 1 orca.xyz

Kaffee/caffeine/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 {15 16 17} end
+2 {18 19 20} end
+3 {21 22 23} end
+end                                   #end equiv nucl block
+END                                   #essential end of input

Kaffee/caffeine/orca.xyz

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+24
+Coordinates from ORCA-job orca E -679.143397131088
+  N           1.53369353887679      0.65511634134925     -0.07105127097679
+  C           1.70275640118270     -0.74698788754641     -0.13939338377952
+  N           0.54179505766970     -1.52684505234477     -0.07699786926370
+  C           0.30877433343911      1.37387397726233      0.05362432269104
+  C          -0.80689810060609      0.46804720183250      0.12242304257863
+  C          -0.68763625404130     -0.92048852701098      0.05177686464089
+  N          -2.16923391042274      0.70659955632973      0.23654223856761
+  C          -2.76413774605564     -0.52311941865884      0.23177566615440
+  N          -1.90005320521893     -1.53447218402293      0.11877768525338
+  C           0.67914475863519     -2.97499258987989     -0.15088643969349
+  O           2.81233549674805     -1.25640626169213     -0.24993520220475
+  O           0.26255033817591      2.60564213457027      0.09068262924226
+  C          -2.80308525273799      2.00551688306875      0.38556094111226
+  C           2.76882436545409      1.42972618254591     -0.14543144565864
+  H          -3.85412096161466     -0.63189026452856      0.31205766402536
+  H           1.17710684403423     -3.26702846514447     -1.09615426830275
+  H          -0.33416609641259     -3.41102089956408     -0.10058789033866
+  H           1.29878549117599     -3.34827824012339      0.68817795217435
+  H          -2.36672632219677      2.71910933337295     -0.33698232334947
+  H          -2.63642360985695      2.41085568972256      1.40385325660749
+  H          -3.88901179334361      1.89858894442767      0.20651611451605
+  H           3.29485120014195      1.22838928838117     -1.09909892656066
+  H           3.45003440145441      1.14748135571201      0.68065017406541
+  H           2.48944102551915      2.49528290194136     -0.07459953150067

Kaffee/caffeine/orca_nmr.inp

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

Kaffee/caffeine/orca_sscc.inp

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