From a88b5bc76237a048409a35a5eb9368fa31a00a37 Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 16 Jul 2026 13:34:32 +0200 Subject: [PATCH] Dateien nach "Vanilla/3-Hydroxybenzaldehyd" hochladen --- Vanilla/3-Hydroxybenzaldehyd/orca.nmrspec | 11 + Vanilla/3-Hydroxybenzaldehyd/orca_nmr.inp | 5 + Vanilla/3-Hydroxybenzaldehyd/orca_opt.xyz | 17 ++ Vanilla/3-Hydroxybenzaldehyd/orca_sscc.inp | 9 + Vanilla/3-Hydroxybenzaldehyd/orca_trj.xyz | 340 +++++++++++++++++++++ 5 files changed, 382 insertions(+) create mode 100644 Vanilla/3-Hydroxybenzaldehyd/orca.nmrspec create mode 100644 Vanilla/3-Hydroxybenzaldehyd/orca_nmr.inp create mode 100644 Vanilla/3-Hydroxybenzaldehyd/orca_opt.xyz create mode 100644 Vanilla/3-Hydroxybenzaldehyd/orca_sscc.inp create mode 100644 Vanilla/3-Hydroxybenzaldehyd/orca_trj.xyz diff --git a/Vanilla/3-Hydroxybenzaldehyd/orca.nmrspec b/Vanilla/3-Hydroxybenzaldehyd/orca.nmrspec new file mode 100644 index 0000000..1077163 --- /dev/null +++ b/Vanilla/3-Hydroxybenzaldehyd/orca.nmrspec @@ -0,0 +1,11 @@ +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] 31.11 #31.77 +NMRREF[6] 179.73 #188.10 +#NMREquiv + +#end #end equiv nucl block +END #essential end of input diff --git a/Vanilla/3-Hydroxybenzaldehyd/orca_nmr.inp b/Vanilla/3-Hydroxybenzaldehyd/orca_nmr.inp new file mode 100644 index 0000000..d403bf1 --- /dev/null +++ b/Vanilla/3-Hydroxybenzaldehyd/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/3-Hydroxybenzaldehyd/orca_opt.xyz b/Vanilla/3-Hydroxybenzaldehyd/orca_opt.xyz new file mode 100644 index 0000000..613455c --- /dev/null +++ b/Vanilla/3-Hydroxybenzaldehyd/orca_opt.xyz @@ -0,0 +1,17 @@ +15 + + O -2.195692 -1.699845 0.386084 + C -1.273546 -0.726449 0.161020 + C -1.623221 0.600222 -0.164647 + C -0.625719 1.565800 -0.386815 + C 0.725980 1.225118 -0.288580 + C 1.077809 -0.102793 0.037366 + C 2.509790 -0.486782 0.147293 + O 3.448026 0.272141 -0.025421 + C 0.086944 -1.073563 0.261099 + H -3.086890 -1.317170 0.283819 + H -2.687662 0.877956 -0.244443 + H -0.922412 2.595212 -0.639593 + H 1.530564 1.955614 -0.456038 + H 2.676860 -1.575654 0.412993 + H 0.359169 -2.109809 0.515862 diff --git a/Vanilla/3-Hydroxybenzaldehyd/orca_sscc.inp b/Vanilla/3-Hydroxybenzaldehyd/orca_sscc.inp new file mode 100644 index 0000000..332ff55 --- /dev/null +++ b/Vanilla/3-Hydroxybenzaldehyd/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/3-Hydroxybenzaldehyd/orca_trj.xyz b/Vanilla/3-Hydroxybenzaldehyd/orca_trj.xyz new file mode 100644 index 0000000..7b6c51d --- /dev/null +++ b/Vanilla/3-Hydroxybenzaldehyd/orca_trj.xyz @@ -0,0 +1,340 @@ +15 +Coordinates from ORCA-job orca E -419.986497142788 + O -2.290556 -1.486182 0.526978 + C -1.304018 -0.571228 0.250688 + C -1.586306 0.736674 -0.084394 + C -0.572828 1.638338 -0.358127 + C 0.731002 1.189895 -0.285930 + C 1.045807 -0.110893 0.046123 + C 2.435780 -0.544128 0.111258 + O 3.368363 0.231031 -0.126231 + C 0.015001 -0.988385 0.314094 + H -2.775549 -2.082753 -0.106334 + H -2.639367 1.022429 -0.122539 + H -0.840966 2.654238 -0.616666 + H 1.517852 1.906335 -0.502780 + H 2.652066 -1.574278 0.375391 + H 0.243720 -2.021093 0.578469 +15 +Coordinates from ORCA-job orca E -419.998203585246 + O -2.308742 -1.489391 0.561139 + C -1.322057 -0.601819 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