diff --git a/Kaffee/3-methylxanthine/orca.inp b/Kaffee/3-methylxanthine/orca.inp
new file mode 100644
index 0000000..a010366
--- /dev/null
+++ b/Kaffee/3-methylxanthine/orca.inp
@@ -0,0 +1,2 @@
+!PBE D4 DEF2-SVP OPT
+* xyzfile 0 1 orca.xyz
diff --git a/Kaffee/3-methylxanthine/orca.xyz b/Kaffee/3-methylxanthine/orca.xyz
new file mode 100644
index 0000000..d9c3536
--- /dev/null
+++ b/Kaffee/3-methylxanthine/orca.xyz
@@ -0,0 +1,20 @@
+18
+Coordinates from ORCA-job orca E -600.685958367595
+  N           1.49756180392327      0.60820850467771     -0.11917121116451
+  C           1.70537005232148     -0.77803795008431     -0.22791478875050
+  N           0.54592498626294     -1.56252180130221     -0.13056862742802
+  C           0.30897591113883      1.34775001489424      0.08564351967376
+  C          -0.80352143179195      0.43236130947638      0.17608392242185
+  C          -0.67567516728478     -0.95471229559472      0.07356670465139
+  N          -2.15498552314081      0.64621453663390      0.36198673172827
+  C          -2.75155807904748     -0.58119131247226      0.36158263014866
+  N          -1.88291120945114     -1.57828984517161      0.18917317122255
+  C           0.67179828587603     -3.01130889436539     -0.21450465107377
+  O           2.81626971234805     -1.26103591771284     -0.39809057187419
+  O           0.29484795520835      2.57269967744162      0.16368223211334
+  H           1.02779300768928     -3.43714122059073      0.74660965011037
+  H           2.35634866700380      1.16074534985399     -0.19562133141183
+  H          -3.83397413742645     -0.70659189741303      0.49265894603103
+  H           1.40788600738725     -3.26658794649197     -0.99849567090535
+  H          -0.32224681066427     -3.43064610449943     -0.45038951026465
+  H          -2.59171750725239      1.56219036912068      0.47621749947161
diff --git a/Kaffee/3-methylxanthine/orca_nmr.inp b/Kaffee/3-methylxanthine/orca_nmr.inp
new file mode 100644
index 0000000..9b09151
--- /dev/null
+++ b/Kaffee/3-methylxanthine/orca_nmr.inp
@@ -0,0 +1,3 @@
+!TPSS pcSseg-3 autoaux tightscf NMR  
+
+*xyzfile 0 1 orca_opt.xyz
diff --git a/Kaffee/3-methylxanthine/orca_opt.xyz b/Kaffee/3-methylxanthine/orca_opt.xyz
new file mode 100644
index 0000000..48a5bec
--- /dev/null
+++ b/Kaffee/3-methylxanthine/orca_opt.xyz
@@ -0,0 +1,20 @@
+18
+
+  N      1.497562    0.608209   -0.119171
+  C      1.705370   -0.778038   -0.227915
+  N      0.545925   -1.562522   -0.130569
+  C      0.308976    1.347750    0.085644
+  C     -0.803521    0.432361    0.176084
+  C     -0.675675   -0.954712    0.073567
+  N     -2.154986    0.646215    0.361987
+  C     -2.751558   -0.581191    0.361583
+  N     -1.882911   -1.578290    0.189173
+  C      0.671798   -3.011309   -0.214505
+  O      2.816270   -1.261036   -0.398091
+  O      0.294848    2.572700    0.163682
+  H      1.027793   -3.437141    0.746610
+  H      2.356349    1.160745   -0.195621
+  H     -3.833974   -0.706592    0.492659
+  H      1.407886   -3.266588   -0.998496
+  H     -0.322247   -3.430646   -0.450390
+  H     -2.591718    1.562190    0.476217
diff --git a/Kaffee/3-methylxanthine/orca_sscc.inp b/Kaffee/3-methylxanthine/orca_sscc.inp
new file mode 100644
index 0000000..631c16e
--- /dev/null
+++ b/Kaffee/3-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