diff --git a/Kaffee/7-methylxanthine/orca.inp b/Kaffee/7-methylxanthine/orca.inp
new file mode 100644
index 0000000..a010366
--- /dev/null
+++ b/Kaffee/7-methylxanthine/orca.inp
@@ -0,0 +1,2 @@
+!PBE D4 DEF2-SVP OPT
+* xyzfile 0 1 orca.xyz
diff --git a/Kaffee/7-methylxanthine/orca.xyz b/Kaffee/7-methylxanthine/orca.xyz
new file mode 100644
index 0000000..0154b83
--- /dev/null
+++ b/Kaffee/7-methylxanthine/orca.xyz
@@ -0,0 +1,20 @@
+18
+Coordinates from ORCA-job orca E -600.687708876611
+  N           1.49214409536755      0.63396480156091     -0.17240186883220
+  C           1.69439909284534     -0.74993808953442     -0.32585087099616
+  N           0.51969119520433     -1.50198853540838     -0.26002323564419
+  C           0.29983371588359      1.37253156360864      0.02933411591962
+  C          -0.82653222428565      0.46954882504634      0.09055947431358
+  C          -0.70869656766770     -0.91479985736863     -0.05840967711265
+  N          -2.18326088171867      0.69560799804924      0.26167792671021
+  C          -2.77585063603268     -0.53474525420084      0.20972000910065
+  N          -1.91377380656301     -1.53682841571507      0.01478793950333
+  H           2.35025426760290      1.18962890709513     -0.23090579660185
+  O           2.79785167640593     -1.24279747744679     -0.50143359613152
+  O           0.29950648224386      2.59819221042478      0.12371863062391
+  C          -2.81024284400772      1.98465445361992      0.50248184488274
+  H          -3.90031721611190      1.89144274199166      0.34263466734510
+  H          -3.86241134812596     -0.65160093894924      0.31970287362027
+  H          -2.38856730195329      2.73844952034899     -0.18743662298539
+  H          -2.61838764200529      2.32756511693905      1.53909649816365
+  H           0.60834004131837     -2.51363649056128     -0.36826462487909
diff --git a/Kaffee/7-methylxanthine/orca_nmr.inp b/Kaffee/7-methylxanthine/orca_nmr.inp
new file mode 100644
index 0000000..9b09151
--- /dev/null
+++ b/Kaffee/7-methylxanthine/orca_nmr.inp
@@ -0,0 +1,3 @@
+!TPSS pcSseg-3 autoaux tightscf NMR  
+
+*xyzfile 0 1 orca_opt.xyz
diff --git a/Kaffee/7-methylxanthine/orca_opt.xyz b/Kaffee/7-methylxanthine/orca_opt.xyz
new file mode 100644
index 0000000..9899e21
--- /dev/null
+++ b/Kaffee/7-methylxanthine/orca_opt.xyz
@@ -0,0 +1,20 @@
+18
+
+  N      1.492144    0.633965   -0.172402
+  C      1.694399   -0.749938   -0.325851
+  N      0.519691   -1.501989   -0.260023
+  C      0.299834    1.372532    0.029334
+  C     -0.826532    0.469549    0.090559
+  C     -0.708697   -0.914800   -0.058410
+  N     -2.183261    0.695608    0.261678
+  C     -2.775851   -0.534745    0.209720
+  N     -1.913774   -1.536828    0.014788
+  H      2.350254    1.189629   -0.230906
+  O      2.797852   -1.242797   -0.501434
+  O      0.299506    2.598192    0.123719
+  C     -2.810243    1.984654    0.502482
+  H     -3.900317    1.891443    0.342635
+  H     -3.862411   -0.651601    0.319703
+  H     -2.388567    2.738450   -0.187437
+  H     -2.618388    2.327565    1.539096
+  H      0.608340   -2.513636   -0.368265
diff --git a/Kaffee/7-methylxanthine/orca_sscc.inp b/Kaffee/7-methylxanthine/orca_sscc.inp
new file mode 100644
index 0000000..631c16e
--- /dev/null
+++ b/Kaffee/7-methylxanthine/orca_sscc.inp
@@ -0,0 +1,7 @@
+! PBE pcJ-3 autoaux tightscf  
+
+*xyzfile 0 1 orca_opt.xyz
+
+%eprnmr
+ Nuclei = all H {ssall}
+end