From d974f3d1ec37c717966c5c0826e04e18a367a3bb Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 16 Jul 2026 14:07:12 +0200 Subject: [PATCH] Dateien nach "Vanilla/m-Coumaricacid" hochladen --- Vanilla/m-Coumaricacid/orca.inp | 5 + Vanilla/m-Coumaricacid/orca_nmr.inp | 5 + Vanilla/m-Coumaricacid/orca_opt.xyz | 22 +++ Vanilla/m-Coumaricacid/orca_sscc.inp | 9 ++ Vanilla/m-Coumaricacid/orca_trj.xyz | 220 +++++++++++++++++++++++++++ 5 files changed, 261 insertions(+) create mode 100644 Vanilla/m-Coumaricacid/orca.inp create mode 100644 Vanilla/m-Coumaricacid/orca_nmr.inp create mode 100644 Vanilla/m-Coumaricacid/orca_opt.xyz create mode 100644 Vanilla/m-Coumaricacid/orca_sscc.inp create mode 100644 Vanilla/m-Coumaricacid/orca_trj.xyz diff --git a/Vanilla/m-Coumaricacid/orca.inp b/Vanilla/m-Coumaricacid/orca.inp new file mode 100644 index 0000000..fda744c --- /dev/null +++ b/Vanilla/m-Coumaricacid/orca.inp @@ -0,0 +1,5 @@ +!PBE D4 DEF2-SVP OPT + +%PAL NPROCS 10 END + +* xyzfile 0 1 orca.xyz diff --git a/Vanilla/m-Coumaricacid/orca_nmr.inp b/Vanilla/m-Coumaricacid/orca_nmr.inp new file mode 100644 index 0000000..d403bf1 --- /dev/null +++ b/Vanilla/m-Coumaricacid/orca_nmr.inp @@ -0,0 +1,5 @@ +!TPSS pcSseg-3 autoaux tightscf NMR + +%PAL NPROCS 10 END + +*xyzfile 0 1 orca_opt.xyz diff --git a/Vanilla/m-Coumaricacid/orca_opt.xyz b/Vanilla/m-Coumaricacid/orca_opt.xyz new file mode 100644 index 0000000..97f9595 --- /dev/null +++ b/Vanilla/m-Coumaricacid/orca_opt.xyz @@ -0,0 +1,22 @@ +20 + + O 4.579374 0.385663 -0.048745 + C 3.544755 -0.498489 0.016542 + C 2.239493 0.193213 -0.040537 + C 1.090098 -0.526312 0.010773 + C -0.282443 -0.025993 -0.031257 + C -0.601400 1.349489 -0.133565 + C -1.939905 1.755993 -0.168112 + C -2.983250 0.821444 -0.102963 + C -2.682165 -0.551593 -0.001128 + O -3.722041 -1.425720 0.059106 + C -1.338534 -0.964391 0.034165 + O 3.718244 -1.704662 0.110051 + H 5.389833 -0.166187 -0.003387 + H 2.256300 1.290166 -0.124288 + H 1.214014 -1.620948 0.094671 + H 0.200834 2.098839 -0.185567 + H -2.182420 2.826602 -0.247704 + H -4.037675 1.131754 -0.129482 + H -3.364965 -2.330855 0.126202 + H -1.098149 -2.038012 0.114320 diff --git a/Vanilla/m-Coumaricacid/orca_sscc.inp b/Vanilla/m-Coumaricacid/orca_sscc.inp new file mode 100644 index 0000000..332ff55 --- /dev/null +++ b/Vanilla/m-Coumaricacid/orca_sscc.inp @@ -0,0 +1,9 @@ +! PBE pcJ-3 autoaux tightscf + +*xyzfile 0 1 orca_opt.xyz + +%PAL NPROCS 10 END + +%eprnmr + Nuclei = all H {ssall} +end diff --git a/Vanilla/m-Coumaricacid/orca_trj.xyz b/Vanilla/m-Coumaricacid/orca_trj.xyz new file mode 100644 index 0000000..27b06e6 --- /dev/null +++ b/Vanilla/m-Coumaricacid/orca_trj.xyz @@ -0,0 +1,220 @@ +20 +Coordinates from ORCA-job orca E -572.348277916867 + O 4.657393 0.325536 -0.194553 + C 3.494819 -0.425194 -0.085583 + C 2.158120 0.177736 -0.112287 + C 1.085688 -0.573518 -0.005647 + C -0.259378 -0.071939 -0.021609 + C -0.550790 1.267451 -0.152769 + C -1.863102 1.700671 -0.162478 + C -2.936865 0.844283 -0.044770 + C -2.646255 -0.506397 0.087585 + O -3.692525 -1.427646 0.211293 + C -1.332802 -0.932661 0.096541 + O 3.625605 -1.674165 0.040400 + H 5.479513 0.087037 0.377180 + H 2.080776 1.227281 -0.219057 + H 1.260746 -1.647742 0.101044 + H 0.208384 2.009191 -0.250142 + H -2.083117 2.763627 -0.266885 + H -3.963814 1.177842 -0.051802 + H -3.593853 -2.336711 -0.197593 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-1.921971 1.744661 -0.162765 + C -2.981382 0.826122 -0.057958 + C -2.679108 -0.544439 0.068373 + O -3.712595 -1.418016 0.196313 + C -1.338582 -0.967756 0.087047 + O 3.710901 -1.708705 0.078247 + H 5.386885 -0.011968 0.263661 + H 2.232952 1.265929 -0.207280 + H 1.236456 -1.652271 0.099299 + H 0.201473 2.094163 -0.243453 + H -2.160056 2.815945 -0.261958 + H -4.034060 1.144500 -0.069203 + H -3.475825 -2.293100 -0.150326 + H -1.113715 -2.043092 0.195524 +20 +Coordinates from ORCA-job orca E -572.389379175025 + O 4.573675 0.385496 -0.101423 + C 3.558840 -0.510563 -0.002695 + C 2.251000 0.177596 -0.071969 + C 1.095116 -0.542714 0.002816 + C -0.277022 -0.033914 -0.027380 + C -0.597224 1.346176 -0.144115 + C -1.936242 1.755803 -0.163035 + C -2.985594 0.821976 -0.077755 + C -2.684645 -0.551659 0.041603 + O -3.720947 -1.420909 0.157836 + C -1.338908 -0.968930 0.072018 + O 3.726763 -1.711354 0.115848 + H 5.396988 -0.101118 0.099005 + H 2.256005 1.278225 -0.172380 + H 1.219045 -1.636705 0.102396 + 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