diff --git a/Kaffee/paraxanthine/orca.nmrspec b/Kaffee/paraxanthine/orca.nmrspec
new file mode 100644
index 0000000..460faf0
--- /dev/null
+++ b/Kaffee/paraxanthine/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 {15 16 17} end
+2 {9 18 19} end  
+end                                   #end equiv nucl block
+END                                   #essential end of input
diff --git a/Kaffee/paraxanthine/orca.xyz b/Kaffee/paraxanthine/orca.xyz
new file mode 100644
index 0000000..815c4a5
--- /dev/null
+++ b/Kaffee/paraxanthine/orca.xyz
@@ -0,0 +1,23 @@
+21
+Coordinates from ORCA-job orca E -639.914875175337
+  N           1.53899007834429      0.66737559682805     -0.11939972165768
+  C           1.71184747960731     -0.73149799673135     -0.24380989533517
+  N           0.54220913243193     -1.48958708159492     -0.19068544712616
+  C           0.31064286784655      1.37712127001905      0.04949099916803
+  C          -0.80872893322494      0.47083039517535      0.10047300289585
+  C          -0.69257508342157     -0.91307328944451     -0.02407898653299
+  N          -2.16948480654394      0.70206099567192      0.24168057501287
+  C          -2.76237056413602     -0.52875253739127      0.19815889264365
+  N          -1.89861252992826     -1.53516164643497      0.03508343247836
+  H          -3.89297091340134      1.88796376598638      0.29201530583062
+  O           2.81529416170695     -1.23931324366702     -0.38989808895912
+  O           0.26428517448559      2.60559948674827      0.13276841025064
+  C          -2.80348771573911      1.99305522870529      0.44883465208184
+  C           2.76989590652056      1.44970859663447     -0.18248509752594
+  H          -3.85099383786286     -0.64261051219635      0.28906419941482
+  H           3.28428820668972      1.28244287450528     -1.14892996800075
+  H           3.46212068981835      1.14296271136204      0.62562491519906
+  H           2.48836183316692      2.51119912797804     -0.07210394583922
+  H          -2.38731898330817      2.73221557208219     -0.25987565126573
+  H          -2.61369914694537      2.36426809082463      1.47594329882213
+  H           0.64683354959342     -2.50119138126058     -0.28407972165512
diff --git a/Kaffee/paraxanthine/orca_nmr.inp b/Kaffee/paraxanthine/orca_nmr.inp
new file mode 100644
index 0000000..9b09151
--- /dev/null
+++ b/Kaffee/paraxanthine/orca_nmr.inp
@@ -0,0 +1,3 @@
+!TPSS pcSseg-3 autoaux tightscf NMR  
+
+*xyzfile 0 1 orca_opt.xyz
diff --git a/Kaffee/paraxanthine/orca_opt.xyz b/Kaffee/paraxanthine/orca_opt.xyz
new file mode 100644
index 0000000..ea55728
--- /dev/null
+++ b/Kaffee/paraxanthine/orca_opt.xyz
@@ -0,0 +1,23 @@
+21
+
+  N      1.538990    0.667376   -0.119400
+  C      1.711847   -0.731498   -0.243810
+  N      0.542209   -1.489587   -0.190685
+  C      0.310643    1.377121    0.049491
+  C     -0.808729    0.470830    0.100473
+  C     -0.692575   -0.913073   -0.024079
+  N     -2.169485    0.702061    0.241681
+  C     -2.762371   -0.528753    0.198159
+  N     -1.898613   -1.535162    0.035083
+  H     -3.892971    1.887964    0.292015
+  O      2.815294   -1.239313   -0.389898
+  O      0.264285    2.605599    0.132768
+  C     -2.803488    1.993055    0.448835
+  C      2.769896    1.449709   -0.182485
+  H     -3.850994   -0.642611    0.289064
+  H      3.284288    1.282443   -1.148930
+  H      3.462121    1.142963    0.625625
+  H      2.488362    2.511199   -0.072104
+  H     -2.387319    2.732216   -0.259876
+  H     -2.613699    2.364268    1.475943
+  H      0.646834   -2.501191   -0.284080
diff --git a/Kaffee/paraxanthine/orca_sscc.inp b/Kaffee/paraxanthine/orca_sscc.inp
new file mode 100644
index 0000000..631c16e
--- /dev/null
+++ b/Kaffee/paraxanthine/orca_sscc.inp
@@ -0,0 +1,7 @@
+! PBE pcJ-3 autoaux tightscf  
+
+*xyzfile 0 1 orca_opt.xyz
+
+%eprnmr
+ Nuclei = all H {ssall}
+end