From 1bf681b9e0d9175a7319c0fe74f80c1e0b0d164f Mon Sep 17 00:00:00 2001 From: kilian Date: Mon, 4 May 2026 11:08:05 +0200 Subject: [PATCH] Dateien nach "Kaffee/theobromine" hochladen --- Kaffee/theobromine/orca.nmrspec | 12 ++++++++++++ Kaffee/theobromine/orca.xyz | 23 +++++++++++++++++++++++ Kaffee/theobromine/orca_nmr.inp | 3 +++ Kaffee/theobromine/orca_opt.xyz | 23 +++++++++++++++++++++++ Kaffee/theobromine/orca_sscc.inp | 7 +++++++ 5 files changed, 68 insertions(+) create mode 100644 Kaffee/theobromine/orca.nmrspec create mode 100644 Kaffee/theobromine/orca.xyz create mode 100644 Kaffee/theobromine/orca_nmr.inp create mode 100644 Kaffee/theobromine/orca_opt.xyz create mode 100644 Kaffee/theobromine/orca_sscc.inp diff --git a/Kaffee/theobromine/orca.nmrspec b/Kaffee/theobromine/orca.nmrspec new file mode 100644 index 0000000..202bdd5 --- /dev/null +++ b/Kaffee/theobromine/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 {13 18 19} end +2 {15 16 17} end +end #end equiv nucl block +END #essential end of input diff --git a/Kaffee/theobromine/orca.xyz b/Kaffee/theobromine/orca.xyz new file mode 100644 index 0000000..394c5f6 --- /dev/null +++ b/Kaffee/theobromine/orca.xyz @@ -0,0 +1,23 @@ +21 +Coordinates from ORCA-job orca E -639.916149643644 + N 1.48728339939779 0.62326497901565 -0.14006879395670 + C 1.69436248673428 -0.76485699370387 -0.21800735367118 + N 0.53154894826380 -1.54318849496937 -0.12746124001368 + C 0.29640231088104 1.36824479185925 0.02336910900324 + C -0.82084932436312 0.46136822576679 0.12578152678976 + C -0.69240639596356 -0.92887699204469 0.04546585856007 + N -2.17979287490421 0.69013710102263 0.27439475377772 + C -2.76761278809620 -0.54283273080994 0.27912415242120 + N -1.90010127179338 -1.54817173588909 0.14059782832102 + C 0.65160564499585 -2.99346028480518 -0.18819235724515 + O 2.80766231958614 -1.25243293850633 -0.35973065430501 + O 0.29080480933986 2.59788874113368 0.05842846704239 + C -2.81238524407629 1.98692650905597 0.44829403362542 + H -3.90032643665364 1.88370500352996 0.28011824640808 + H -3.85452680099801 -0.65901098420138 0.38640244822187 + H 1.41443439765365 -3.26203154384451 -0.94147000711206 + H -0.33597611487017 -3.41015448776193 -0.45435783642291 + H 0.96945285796161 -3.40928921792298 0.79061621993522 + H -2.38362281092540 2.70940470850890 -0.27010014719775 + H -2.63367987699943 2.37803405086455 1.47016588142699 + H 2.34668076182940 1.17421815200189 -0.22016928350852 diff --git a/Kaffee/theobromine/orca_nmr.inp b/Kaffee/theobromine/orca_nmr.inp new file mode 100644 index 0000000..9b09151 --- /dev/null +++ b/Kaffee/theobromine/orca_nmr.inp @@ -0,0 +1,3 @@ +!TPSS pcSseg-3 autoaux tightscf NMR + +*xyzfile 0 1 orca_opt.xyz diff --git a/Kaffee/theobromine/orca_opt.xyz b/Kaffee/theobromine/orca_opt.xyz new file mode 100644 index 0000000..11547e3 --- /dev/null +++ b/Kaffee/theobromine/orca_opt.xyz @@ -0,0 +1,23 @@ +21 + + N 1.487283 0.623265 -0.140069 + C 1.694362 -0.764857 -0.218007 + N 0.531549 -1.543188 -0.127461 + C 0.296402 1.368245 0.023369 + C -0.820849 0.461368 0.125782 + C -0.692406 -0.928877 0.045466 + N -2.179793 0.690137 0.274395 + C -2.767613 -0.542833 0.279124 + N -1.900101 -1.548172 0.140598 + C 0.651606 -2.993460 -0.188192 + O 2.807662 -1.252433 -0.359731 + O 0.290805 2.597889 0.058428 + C -2.812385 1.986927 0.448294 + H -3.900326 1.883705 0.280118 + H -3.854527 -0.659011 0.386402 + H 1.414434 -3.262032 -0.941470 + H -0.335976 -3.410154 -0.454358 + H 0.969453 -3.409289 0.790616 + H -2.383623 2.709405 -0.270100 + H -2.633680 2.378034 1.470166 + H 2.346681 1.174218 -0.220169 diff --git a/Kaffee/theobromine/orca_sscc.inp b/Kaffee/theobromine/orca_sscc.inp new file mode 100644 index 0000000..631c16e --- /dev/null +++ b/Kaffee/theobromine/orca_sscc.inp @@ -0,0 +1,7 @@ +! PBE pcJ-3 autoaux tightscf + +*xyzfile 0 1 orca_opt.xyz + +%eprnmr + Nuclei = all H {ssall} +end