From da2df6d0374fb0a9fde6d1a67964f756bb4ecf4e Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 16 Jul 2026 14:07:58 +0200 Subject: [PATCH] Dateien nach "Vanilla/p-Coumaricacid" hochladen --- Vanilla/p-Coumaricacid/orca.inp | 5 + Vanilla/p-Coumaricacid/orca_nmr.inp | 5 + Vanilla/p-Coumaricacid/orca_opt.xyz | 22 +++ Vanilla/p-Coumaricacid/orca_sscc.inp | 9 + Vanilla/p-Coumaricacid/orca_trj.xyz | 242 +++++++++++++++++++++++++++ 5 files changed, 283 insertions(+) create mode 100644 Vanilla/p-Coumaricacid/orca.inp create mode 100644 Vanilla/p-Coumaricacid/orca_nmr.inp create mode 100644 Vanilla/p-Coumaricacid/orca_opt.xyz create mode 100644 Vanilla/p-Coumaricacid/orca_sscc.inp create mode 100644 Vanilla/p-Coumaricacid/orca_trj.xyz diff --git a/Vanilla/p-Coumaricacid/orca.inp b/Vanilla/p-Coumaricacid/orca.inp new file mode 100644 index 0000000..fda744c --- /dev/null +++ b/Vanilla/p-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/p-Coumaricacid/orca_nmr.inp b/Vanilla/p-Coumaricacid/orca_nmr.inp new file mode 100644 index 0000000..d403bf1 --- /dev/null +++ b/Vanilla/p-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/p-Coumaricacid/orca_opt.xyz b/Vanilla/p-Coumaricacid/orca_opt.xyz new file mode 100644 index 0000000..2b52e98 --- /dev/null +++ b/Vanilla/p-Coumaricacid/orca_opt.xyz @@ -0,0 +1,22 @@ +20 + + O -4.029043 -0.730186 -0.616464 + C -3.718406 0.366143 0.138622 + O -4.582360 1.092368 0.609104 + C -2.271726 0.570798 0.318475 + C -1.316835 -0.244249 -0.205724 + C 0.129340 -0.114854 -0.075006 + C 0.967308 -1.071494 -0.696265 + C 2.359603 -0.996461 -0.603228 + C 2.960124 0.051564 0.123306 + O 4.303683 0.183832 0.253670 + C 2.142143 1.018152 0.751586 + C 0.756603 0.931424 0.651039 + H -5.009091 -0.737467 -0.647627 + H -2.026800 1.455084 0.925423 + H -1.667274 -1.105349 -0.799644 + H 0.507896 -1.894202 -1.266241 + H 2.990745 -1.754257 -1.096281 + H 4.738834 -0.545140 -0.227237 + H 2.625491 1.829652 1.314393 + H 0.139767 1.694641 1.148098 diff --git a/Vanilla/p-Coumaricacid/orca_sscc.inp b/Vanilla/p-Coumaricacid/orca_sscc.inp new file mode 100644 index 0000000..332ff55 --- /dev/null +++ b/Vanilla/p-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/p-Coumaricacid/orca_trj.xyz b/Vanilla/p-Coumaricacid/orca_trj.xyz new file mode 100644 index 0000000..a50e702 --- /dev/null +++ b/Vanilla/p-Coumaricacid/orca_trj.xyz @@ -0,0 +1,242 @@ +20 +Coordinates from ORCA-job orca E -572.351364555196 + O -4.141444 -0.622189 -0.648732 + C -3.644708 0.407311 0.105512 + O -4.465983 1.197182 0.645179 + C -2.212854 0.606422 0.294729 + C -1.350538 -0.218030 -0.268415 + C 0.095412 -0.097916 -0.135373 + C 0.940156 -1.015433 -0.765754 + C 2.311179 -0.940113 -0.667268 + C 2.914080 0.058647 0.068332 + O 4.291070 0.182849 0.202054 + C 2.105098 0.979255 0.702085 + C 0.717563 0.888125 0.591727 + H -4.990032 -1.122751 -0.346038 + H -1.854511 1.429227 0.896300 + H -1.750844 -1.020027 -0.856455 + H 0.524027 -1.818610 -1.355100 + H 2.963648 -1.652111 -1.156566 + H 4.860253 -0.660038 0.292489 + H 2.537625 1.794807 1.300810 + H 0.150804 1.623392 1.100482 +20 +Coordinates from ORCA-job orca E -572.377022444362 + O -4.085891 -0.636015 -0.660544 + C -3.693066 0.407078 0.118323 + O -4.525611 1.164229 0.635032 + C -2.259344 0.610624 0.305594 + C -1.347813 -0.218278 -0.254444 + C 0.105530 -0.096783 -0.123060 + C 0.944852 -1.036997 -0.762987 + C 2.330184 -0.966025 -0.669871 + C 2.939818 0.053048 0.075579 + O 4.297554 0.182672 0.189933 + C 2.132189 0.997479 0.719206 + C 0.740088 0.915555 0.613129 + H -4.919328 -1.068145 -0.389540 + H -1.941450 1.460397 0.917483 + H -1.733964 -1.051540 -0.855906 + H 0.505627 -1.850803 -1.356191 + H 2.981139 -1.694854 -1.172618 + H 4.791976 -0.659213 0.225885 + H 2.581866 1.809123 1.309199 + H 0.155645 1.678445 1.135798 +20 +Coordinates from ORCA-job orca E -572.384936781883 + O -4.036805 -0.656648 -0.667253 + C -3.718829 0.399557 0.127654 + O -4.564115 1.121933 0.636234 + C -2.277542 0.602733 0.309845 + C -1.334623 -0.220111 -0.239056 + C 0.116181 -0.095707 -0.109746 + C 0.950778 -1.048583 -0.749230 + C 2.343166 -0.978142 -0.660988 + C 2.953518 0.054299 0.085317 + O 4.299431 0.187762 0.186324 + C 2.144029 1.013132 0.730033 + C 0.752723 0.934997 0.626579 + H -4.920656 -0.988354 -0.447908 + H -1.995645 1.469535 0.924415 + H -1.703041 -1.069511 -0.841347 + H 0.496658 -1.864330 -1.336836 + H 2.986624 -1.715951 -1.169324 + H 4.742793 -0.672194 0.137516 + H 2.608871 1.821910 1.311075 + H 0.156485 1.703671 1.146693 +20 +Coordinates from ORCA-job orca E -572.389774274733 + O -4.015711 -0.682134 -0.666899 + C -3.731743 0.376708 0.146607 + O -4.588630 1.073981 0.657390 + C -2.281530 0.581688 0.318185 + C -1.319895 -0.233475 -0.215932 + C 0.127010 -0.102298 -0.090449 + C 0.960905 -1.063240 -0.719493 + C 2.355843 -0.987407 -0.636594 + C 2.962902 0.058965 0.099023 + O 4.306518 0.199967 0.191929 + C 2.148592 1.026974 0.735769 + C 0.759986 0.946283 0.635536 + H -4.974574 -0.841201 -0.578339 + H -2.027462 1.462933 0.928824 + H -1.672967 -1.096920 -0.810570 + H 0.498384 -1.884173 -1.294345 + H 2.992661 -1.733393 -1.143571 + H 4.722848 -0.656112 -0.006884 + H 2.625544 1.837391 1.304782 + H 0.151321 1.715463 1.145026 +20 +Coordinates from ORCA-job orca E -572.391531667770 + O -4.021315 -0.709954 -0.645396 + C -3.729482 0.366422 0.147392 + O -4.592859 1.050573 0.669890 + C -2.276765 0.571769 0.315290 + C -1.313997 -0.240767 -0.207800 + C 0.131054 -0.108500 -0.080228 + C 0.966799 -1.071107 -0.698640 + C 2.360497 -0.993608 -0.612729 + C 2.963321 0.058026 0.113304 + O 4.308650 0.198519 0.217565 + C 2.145958 1.027915 0.741621 + C 0.759822 0.944657 0.640534 + H -5.000482 -0.742183 -0.657824 + H -2.033125 1.457101 0.923751 + H -1.661297 -1.107036 -0.798627 + H 0.503424 -1.894995 -1.265258 + H 2.993629 -1.746446 -1.112171 + H 4.723013 -0.609929 -0.136186 + H 2.628671 1.838751 1.305806 + H 0.144484 1.710790 1.139704 +20 +Coordinates from ORCA-job orca E -572.391754382366 + O -4.030235 -0.710602 -0.645640 + C -3.722458 0.347770 0.166139 + O -4.586056 1.068944 0.643080 + C -2.272186 0.560072 0.326965 + C -1.314793 -0.251924 -0.195221 + C 0.130613 -0.117453 -0.070168 + C 0.968339 -1.077125 -0.686431 + C 2.360576 -0.996479 -0.601299 + C 2.960956 0.058062 0.116153 + O 4.306808 0.198439 0.229690 + C 2.142713 1.025526 0.742229 + C 0.757295 0.936147 0.646210 + H -5.009788 -0.692428 -0.706460 + H -2.028107 1.447230 0.930766 + H -1.663032 -1.117893 -0.783040 + H 0.507139 -1.904242 -1.247822 + H 2.992815 -1.752465 -1.095329 + H 4.732884 -0.560455 -0.212996 + H 2.626281 1.839381 1.301615 + H 0.140237 1.699495 1.141558 +20 +Coordinates from ORCA-job orca E -572.391991291855 + O -4.034294 -0.729091 -0.618303 + C -3.716530 0.365897 0.138239 + O -4.580432 1.079444 0.629588 + C -2.269424 0.572752 0.311070 + C -1.316264 -0.242454 -0.209642 + C 0.129800 -0.114200 -0.076521 + C 0.968244 -1.071744 -0.693967 + C 2.359645 -0.996907 -0.599250 + C 2.959271 0.051778 0.124432 + O 4.304275 0.183945 0.254826 + C 2.141353 1.017842 0.750556 + C 0.756085 0.931525 0.648686 + H -5.015184 -0.730582 -0.652066 + H -2.023426 1.455826 0.919012 + H -1.666566 -1.102536 -0.804038 + H 0.508665 -1.895177 -1.261698 + H 2.991521 -1.754921 -1.090234 + H 4.739603 -0.543877 -0.229329 + H 2.624612 1.828522 1.314827 + H 0.139047 1.693958 1.143809 +20 +Coordinates from ORCA-job orca E -572.392035511044 + O -4.029937 -0.726608 -0.621526 + C -3.718362 0.365385 0.140409 + O -4.582197 1.083886 0.622656 + C -2.271347 0.571963 0.314858 + C -1.316576 -0.243140 -0.207798 + C 0.129592 -0.114033 -0.076187 + C 0.967669 -1.071498 -0.695826 + C 2.359714 -0.996250 -0.602591 + C 2.959954 0.052540 0.122667 + O 4.304191 0.185113 0.251482 + C 2.142057 1.019044 0.750145 + C 0.756463 0.932502 0.649224 + H -5.010120 -0.736508 -0.648342 + H -2.025988 1.455778 0.922362 + H -1.666760 -1.104194 -0.801827 + H 0.507775 -1.894695 -1.264533 + H 2.991572 -1.753764 -1.094982 + H 4.737589 -0.551359 -0.219712 + H 2.625148 1.830244 1.313656 + H 0.139563 1.695593 1.145862 +20 +Coordinates from ORCA-job orca E -572.392039837068 + O -4.029237 -0.728022 -0.619452 + C -3.718353 0.365581 0.139821 + O -4.582282 1.088155 0.615806 + C -2.271584 0.571483 0.316533 + C -1.316711 -0.243716 -0.206856 + C 0.129488 -0.114512 -0.075614 + C 0.967516 -1.071610 -0.696096 + C 2.359697 -0.996537 -0.602794 + C 2.960036 0.051879 0.123259 + O 4.303782 0.184236 0.253130 + C 2.142093 1.018556 0.751006 + C 0.756515 0.931914 0.650179 + H -5.009383 -0.736945 -0.647509 + H -2.026522 1.455618 0.923682 + H -1.666993 -1.104883 -0.800779 + H 0.507792 -1.894515 -1.265505 + H 2.991228 -1.754307 -1.095381 + H 4.738055 -0.547462 -0.224473 + H 2.625320 1.829990 1.314033 + H 0.139544 1.695096 1.147008 +20 +Coordinates from ORCA-job orca E -572.392040716182 + O -4.029057 -0.729474 -0.617421 + C -3.718372 0.366023 0.138890 + O -4.582329 1.091283 0.610836 + C -2.271701 0.571063 0.317875 + C -1.316810 -0.244119 -0.206066 + C 0.129383 -0.114798 -0.075165 + C 0.967371 -1.071563 -0.696256 + C 2.359638 -0.996549 -0.603078 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