diff --git a/Kaffee/theophylline/orca.nmrspec b/Kaffee/theophylline/orca.nmrspec
new file mode 100644
index 0000000..21ef748
--- /dev/null
+++ b/Kaffee/theophylline/orca.nmrspec
@@ -0,0 +1,12 @@
+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 {12 18 19} end
+2 {15 16 17} end
+end                                   #end equiv nucl block
+END                                   #essential end of input
diff --git a/Kaffee/theophylline/orca.xyz b/Kaffee/theophylline/orca.xyz
new file mode 100644
index 0000000..994221e
--- /dev/null
+++ b/Kaffee/theophylline/orca.xyz
@@ -0,0 +1,23 @@
+21
+Coordinates from ORCA-job orca E -639.913333498444
+  N           1.53518609486235      0.65918779618706     -0.09216142797091
+  C           1.70235084033904     -0.74445879713575     -0.13237093172491
+  N           0.53888106131474     -1.52362537472368     -0.07460802348456
+  C           0.31000408407286      1.38242021808886      0.00229668729535
+  C          -0.80549581079436      0.47512250732749      0.05367045431934
+  C          -0.69114322318324     -0.91318134576800      0.01770972011977
+  N          -2.16362264309105      0.71170772742445      0.14708818575291
+  C          -2.77479914961248     -0.50871555876673      0.16181304823778
+  N          -1.91022523231234     -1.52129006854116      0.08455662716693
+  C           0.67775798510526     -2.97311787320878     -0.11319687908872
+  O           2.81236579515058     -1.25778318053111     -0.21361289780108
+  O           0.25637901219100      2.61158446166206      0.03277498777849
+  H           2.49286079715969      2.49789341356693     -0.10611890574404
+  C           2.77282854266931      1.43104662126030     -0.15235703413642
+  H          -3.86485962733603     -0.61602804644343      0.23049912286897
+  H           1.18447195040929     -3.28717462040437     -1.04672574057382
+  H          -0.33539642437866     -3.40933123221254     -0.06202747449844
+  H           1.29010450781251     -3.32543325474389      0.74005027804209
+  H           3.31954782976527      1.21221291939805     -1.09032000194668
+  H           3.43506905093241      1.16361262867999      0.69385925859155
+  H          -2.59251693257615      1.63717086288424      0.19353287809640
diff --git a/Kaffee/theophylline/orca_nmr.inp b/Kaffee/theophylline/orca_nmr.inp
new file mode 100644
index 0000000..9b09151
--- /dev/null
+++ b/Kaffee/theophylline/orca_nmr.inp
@@ -0,0 +1,3 @@
+!TPSS pcSseg-3 autoaux tightscf NMR  
+
+*xyzfile 0 1 orca_opt.xyz
diff --git a/Kaffee/theophylline/orca_opt.xyz b/Kaffee/theophylline/orca_opt.xyz
new file mode 100644
index 0000000..464e183
--- /dev/null
+++ b/Kaffee/theophylline/orca_opt.xyz
@@ -0,0 +1,23 @@
+21
+
+  N      1.535186    0.659188   -0.092161
+  C      1.702351   -0.744459   -0.132371
+  N      0.538881   -1.523625   -0.074608
+  C      0.310004    1.382420    0.002297
+  C     -0.805496    0.475123    0.053670
+  C     -0.691143   -0.913181    0.017710
+  N     -2.163623    0.711708    0.147088
+  C     -2.774799   -0.508716    0.161813
+  N     -1.910225   -1.521290    0.084557
+  C      0.677758   -2.973118   -0.113197
+  O      2.812366   -1.257783   -0.213613
+  O      0.256379    2.611584    0.032775
+  H      2.492861    2.497893   -0.106119
+  C      2.772829    1.431047   -0.152357
+  H     -3.864860   -0.616028    0.230499
+  H      1.184472   -3.287175   -1.046726
+  H     -0.335396   -3.409331   -0.062027
+  H      1.290105   -3.325433    0.740050
+  H      3.319548    1.212213   -1.090320
+  H      3.435069    1.163613    0.693859
+  H     -2.592517    1.637171    0.193533
diff --git a/Kaffee/theophylline/orca_sscc.inp b/Kaffee/theophylline/orca_sscc.inp
new file mode 100644
index 0000000..631c16e
--- /dev/null
+++ b/Kaffee/theophylline/orca_sscc.inp
@@ -0,0 +1,7 @@
+! PBE pcJ-3 autoaux tightscf  
+
+*xyzfile 0 1 orca_opt.xyz
+
+%eprnmr
+ Nuclei = all H {ssall}
+end