From 9596267e13b99123e621225fafb35572d9b09627 Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 16 Jul 2026 14:06:31 +0200 Subject: [PATCH] Dateien nach "Vanilla/Cinnamicacid" hochladen --- Vanilla/Cinnamicacid/orca.inp | 5 + Vanilla/Cinnamicacid/orca_nmr.inp | 5 + Vanilla/Cinnamicacid/orca_opt.xyz | 21 +++ Vanilla/Cinnamicacid/orca_sscc.inp | 9 ++ Vanilla/Cinnamicacid/orca_trj.xyz | 231 +++++++++++++++++++++++++++++ 5 files changed, 271 insertions(+) create mode 100644 Vanilla/Cinnamicacid/orca.inp create mode 100644 Vanilla/Cinnamicacid/orca_nmr.inp create mode 100644 Vanilla/Cinnamicacid/orca_opt.xyz create mode 100644 Vanilla/Cinnamicacid/orca_sscc.inp create mode 100644 Vanilla/Cinnamicacid/orca_trj.xyz diff --git a/Vanilla/Cinnamicacid/orca.inp b/Vanilla/Cinnamicacid/orca.inp new file mode 100644 index 0000000..fda744c --- /dev/null +++ b/Vanilla/Cinnamicacid/orca.inp @@ -0,0 +1,5 @@ +!PBE D4 DEF2-SVP OPT + +%PAL NPROCS 10 END + +* xyzfile 0 1 orca.xyz diff --git a/Vanilla/Cinnamicacid/orca_nmr.inp b/Vanilla/Cinnamicacid/orca_nmr.inp new file mode 100644 index 0000000..d403bf1 --- /dev/null +++ b/Vanilla/Cinnamicacid/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/Cinnamicacid/orca_opt.xyz b/Vanilla/Cinnamicacid/orca_opt.xyz new file mode 100644 index 0000000..d5b2df4 --- /dev/null +++ b/Vanilla/Cinnamicacid/orca_opt.xyz @@ -0,0 +1,21 @@ +19 + + O 3.831538 0.471754 0.491151 + C 3.409389 -0.635586 -0.186110 + O 4.190706 -1.462759 -0.631366 + C 1.943132 -0.724596 -0.319813 + C 1.076805 0.196920 0.175338 + C -0.383266 0.177722 0.083464 + C -1.103273 -0.858370 -0.561458 + C -2.499357 -0.828116 -0.620812 + C -3.212312 0.235907 -0.038617 + C -2.515879 1.270760 0.604327 + C -1.116894 1.240289 0.663839 + H 4.809533 0.399303 0.502442 + H 1.607338 -1.618686 -0.865903 + H 1.510874 1.060058 0.707656 + H -0.559402 -1.696886 -1.020930 + H -3.041787 -1.641738 -1.125952 + H -4.311640 0.255736 -0.087669 + H -3.066449 2.106465 1.062208 + H -0.569054 2.051823 1.168206 diff --git a/Vanilla/Cinnamicacid/orca_sscc.inp b/Vanilla/Cinnamicacid/orca_sscc.inp new file mode 100644 index 0000000..332ff55 --- /dev/null +++ b/Vanilla/Cinnamicacid/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/Cinnamicacid/orca_trj.xyz b/Vanilla/Cinnamicacid/orca_trj.xyz new file mode 100644 index 0000000..ae367e1 --- /dev/null +++ b/Vanilla/Cinnamicacid/orca_trj.xyz @@ -0,0 +1,231 @@ +19 +Coordinates from ORCA-job orca E -497.258926602674 + O 3.897375 0.387578 0.566707 + C 3.307735 -0.674694 -0.121392 + O 4.069093 -1.557097 -0.596493 + C 1.861351 -0.764654 -0.287364 + C 1.080471 0.168629 0.217026 + C -0.372460 0.162839 0.101457 + C -1.074806 -0.825536 -0.550629 + C -2.466112 -0.810500 -0.648831 + C -3.145076 0.246910 -0.061514 + C -2.480280 1.259442 0.602291 + C -1.109527 1.184545 0.662695 + H 4.807342 0.772608 0.268092 + H 1.447200 -1.588519 -0.817720 + H 1.566674 0.977163 0.743669 + H -0.567867 -1.649616 -1.010070 + H -2.988412 -1.603295 -1.168711 + H -4.222499 0.249609 -0.142976 + H -3.012322 2.086056 1.061289 + H -0.597879 1.978531 1.182475 +19 +Coordinates from ORCA-job orca E -497.282679218773 + O 3.849394 0.393647 0.569196 + C 3.372442 -0.675754 -0.142566 + O 4.141835 -1.525054 -0.601611 + C 1.923939 -0.769481 -0.301737 + C 1.094610 0.171444 0.204411 + C -0.368595 0.165244 0.095943 + C -1.089709 -0.845074 -0.560625 + C -2.488874 -0.814898 -0.642974 + C -3.182764 0.251697 -0.053522 + C -2.498551 1.276012 0.609168 + C -1.106444 1.214022 0.671462 + H 4.740384 0.697591 0.315374 + H 1.538489 -1.634037 -0.848502 + H 1.565460 1.009284 0.739373 + H -0.573157 -1.692264 -1.030518 + H -3.024620 -1.618884 -1.162792 + H -4.280639 0.261156 -0.126182 + H -3.038657 2.112127 1.071675 + H -0.574542 2.023221 1.194426 +19 +Coordinates from ORCA-job orca E -497.288945230748 + O 3.816527 0.411025 0.558241 + C 3.405996 -0.669079 -0.156725 + O 4.182278 -1.485277 -0.627194 + C 1.947783 -0.758087 -0.306646 + C 1.089687 0.177715 0.193940 + C -0.372261 0.168093 0.091378 + C -1.098899 -0.856898 -0.563139 + C -2.497956 -0.818827 -0.633976 + C -3.203496 0.249686 -0.048121 + C -2.508004 1.279298 0.607754 + C -1.107387 1.230989 0.671965 + H 4.751850 0.590790 0.374659 + H 1.588536 -1.640927 -0.857540 + H 1.541873 1.030871 0.729122 + H -0.574358 -1.707360 -1.030591 + H -3.039172 -1.627863 -1.148597 + H -4.305005 0.265313 -0.111682 + H -3.052501 2.117831 1.068443 + H -0.565490 2.042707 1.188707 +19 +Coordinates from ORCA-job orca E -497.291446939487 + O 3.816891 0.431949 0.542767 + C 3.422109 -0.636760 -0.199965 + O 4.200546 -1.445814 -0.671781 + C 1.952802 -0.728241 -0.326245 + C 1.080412 0.198116 0.169610 + C -0.379347 0.177553 0.080224 + C -1.104686 -0.863442 -0.559240 + C -2.502090 -0.829978 -0.614435 + C -3.215972 0.237854 -0.034998 + C -2.516069 1.276726 0.602786 + C -1.113341 1.246072 0.659117 + H 4.794584 0.421738 0.527424 + H 1.610118 -1.624002 -0.871289 + H 1.517995 1.065085 0.695594 + H -0.570360 -1.711365 -1.019524 + H -3.045127 -1.647525 -1.115468 + H -4.317376 0.252978 -0.084350 + H -3.064571 2.115912 1.059249 + H -0.566518 2.063143 1.160526 +19 +Coordinates from ORCA-job orca E -497.291379147290 + O 3.827641 0.463470 0.499634 + C 3.416789 -0.650014 -0.171540 + O 4.197443 -1.431459 -0.689926 + C 1.946579 -0.734638 -0.303955 + C 1.076379 0.190307 0.186178 + C -0.382255 0.173804 0.088375 + C -1.104471 -0.863267 -0.556971 + C -2.500222 -0.826843 -0.620251 + C -3.214562 0.240652 -0.043951 + C -2.515876 1.275048 0.598741 + C -1.115720 1.241591 0.663989 + H 4.806741 0.413139 0.501170 + H 1.607118 -1.626930 -0.853640 + H 1.510722 1.054094 0.718324 + H -0.565831 -1.707705 -1.013825 + H -3.042636 -1.641128 -1.125633 + H -4.314096 0.261415 -0.098400 + H -3.065046 2.114294 1.052877 + H -0.568694 2.054170 1.168802 +19 +Coordinates from ORCA-job orca E -497.291839025550 + O 3.833021 0.457900 0.509912 + C 3.412375 -0.633339 -0.194105 + O 4.192304 -1.444902 -0.669274 + C 1.943281 -0.724692 -0.317300 + C 1.076368 0.197785 0.175507 + C -0.382809 0.177648 0.083126 + C -1.103477 -0.860729 -0.557763 + C -2.499348 -0.829768 -0.616223 + C -3.213040 0.235983 -0.038168 + C -2.515808 1.272496 0.600427 + C -1.116767 1.242215 0.659596 + H 4.811416 0.392490 0.526992 + H 1.603077 -1.617366 -0.862888 + H 1.511459 1.061852 0.705182 + H -0.563358 -1.702332 -1.015186 + H -3.041139 -1.645539 -1.118424 + H -4.312034 0.253924 -0.088116 + H -3.065173 2.110304 1.055702 + H -0.570347 2.056069 1.161005 +19 +Coordinates from ORCA-job orca E -497.291859822485 + O 3.831263 0.461599 0.504600 + C 3.410931 -0.634814 -0.190415 + O 4.191295 -1.451348 -0.655534 + C 1.943420 -0.725739 -0.316359 + C 1.076899 0.196588 0.177174 + C -0.382752 0.177259 0.084096 + C -1.103115 -0.859867 -0.558937 + C -2.499138 -0.828789 -0.618571 + C -3.212662 0.236456 -0.039188 + C -2.515710 1.272086 0.601583 + C -1.116694 1.241174 0.661696 + H 4.809843 0.399487 0.510708 + H 1.604536 -1.618496 -0.862750 + H 1.511766 1.059864 0.708642 + H -0.561750 -1.700575 -1.017219 + H -3.041030 -1.643628 -1.122377 + H -4.311878 0.255262 -0.089565 + H -3.065388 2.109375 1.057678 + H -0.569833 2.054104 1.164739 +19 +Coordinates from ORCA-job orca E -497.291867870373 + O 3.831478 0.467856 0.496117 + C 3.409581 -0.635264 -0.187478 + O 4.190581 -1.457887 -0.641201 + C 1.943144 -0.725368 -0.316788 + C 1.076926 0.196416 0.177478 + C -0.383133 0.177391 0.084478 + C -1.102957 -0.858867 -0.560189 + C -2.499024 -0.828211 -0.620400 + C -3.212436 0.236283 -0.039574 + C -2.515921 1.271278 0.602919 + C -1.117027 1.240432 0.663420 + H 4.809779 0.399603 0.501049 + H 1.606184 -1.618741 -0.863341 + H 1.511065 1.059361 0.710131 + H -0.559701 -1.698107 -1.019091 + H -3.041051 -1.642235 -1.125386 + H -4.311719 0.255933 -0.089647 + H -3.066161 2.107737 1.059899 + H -0.569607 2.052389 1.167606 +19 +Coordinates from ORCA-job orca E -497.291868981435 + O 3.831785 0.469799 0.493761 + C 3.409376 -0.635330 -0.186757 + O 4.190604 -1.460034 -0.636670 + C 1.943094 -0.724903 -0.318137 + C 1.076847 0.196649 0.176703 + C -0.383278 0.177552 0.084177 + C -1.103086 -0.858634 -0.560656 + C -2.499166 -0.828225 -0.620617 + C -3.212399 0.236080 -0.039254 + C -2.515999 1.271055 0.603491 + C -1.117082 1.240379 0.663694 + H 4.809950 0.398870 0.501084 + H 1.606805 -1.618581 -0.864625 + H 1.510808 1.059659 0.709362 + H -0.559336 -1.697466 -1.019715 + H -3.041346 -1.642076 -1.125685 + H -4.311699 0.255891 -0.088910 + H -3.066438 2.107188 1.060785 + H -0.569439 2.052125 1.167971 +19 +Coordinates from ORCA-job orca E -497.291869351980 + O 3.831727 0.471382 0.491721 + C 3.409336 -0.635482 -0.186232 + O 4.190664 -1.462133 -0.632505 + C 1.943102 -0.724602 -0.319468 + C 1.076800 0.196896 0.175678 + C -0.383302 0.177715 0.083659 + C -1.103222 -0.858421 -0.561241 + C -2.499306 -0.828171 -0.620783 + C -3.212335 0.235918 -0.038795 + C -2.515951 1.270829 0.604127 + C -1.116983 1.240334 0.663830 + H 4.809739 0.398877 0.501966 + H 1.607262 -1.618617 -0.865668 + H 1.510769 1.060013 0.708119 + H -0.559280 -1.696975 -1.020567 + H -3.041667 -1.641854 -1.125901 + H -4.311657 0.255766 -0.087980 + H -3.066519 2.106621 1.061855 + H -0.569176 2.051902 1.168186 +19 +Coordinates from ORCA-job orca E -497.291869427062 + O 3.831538 0.471754 0.491151 + C 3.409389 -0.635586 -0.186110 + O 4.190706 -1.462759 -0.631366 + C 1.943132 -0.724596 -0.319813 + C 1.076805 0.196920 0.175338 + C -0.383266 0.177722 0.083464 + C -1.103273 -0.858370 -0.561458 + C -2.499357 -0.828116 -0.620812 + C -3.212312 0.235907 -0.038617 + C -2.515879 1.270760 0.604327 + C -1.116894 1.240289 0.663839 + H 4.809533 0.399303 0.502442 + H 1.607338 -1.618686 -0.865903 + H 1.510874 1.060058 0.707656 + H -0.559402 -1.696886 -1.020930 + H -3.041787 -1.641738 -1.125952 + H -4.311640 0.255736 -0.087669 + H -3.066449 2.106465 1.062208 + H -0.569054 2.051823 1.168206