From fe87f3f620f09ca25d56640f89a0cd30d0edbda7 Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 27 Aug 2026 11:41:10 +0200 Subject: [PATCH] Dateien nach "Butadien/p_{0,4}" hochladen --- Butadien/p_{0,4}/orca.inp | 5 ++ Butadien/p_{0,4}/orca.xyz | 20 +++++ Butadien/p_{0,4}/orca_nmr.inp | 5 ++ Butadien/p_{0,4}/orca_opt.xyz | 20 +++++ Butadien/p_{0,4}/orca_trj.xyz | 140 ++++++++++++++++++++++++++++++++++ 5 files changed, 190 insertions(+) create mode 100644 Butadien/p_{0,4}/orca.inp create mode 100644 Butadien/p_{0,4}/orca.xyz create mode 100644 Butadien/p_{0,4}/orca_nmr.inp create mode 100644 Butadien/p_{0,4}/orca_opt.xyz create mode 100644 Butadien/p_{0,4}/orca_trj.xyz diff --git a/Butadien/p_{0,4}/orca.inp b/Butadien/p_{0,4}/orca.inp new file mode 100644 index 0000000..fda744c --- /dev/null +++ b/Butadien/p_{0,4}/orca.inp @@ -0,0 +1,5 @@ +!PBE D4 DEF2-SVP OPT + +%PAL NPROCS 10 END + +* xyzfile 0 1 orca.xyz diff --git a/Butadien/p_{0,4}/orca.xyz b/Butadien/p_{0,4}/orca.xyz new file mode 100644 index 0000000..e05f0df --- /dev/null +++ b/Butadien/p_{0,4}/orca.xyz @@ -0,0 +1,20 @@ +18 +Coordinates from ORCA-job orca E -310.170564223124 + C 3.99917268867994 -0.91750235352916 0.85333020401396 + C 2.79763044937488 -0.68580901157137 0.26755204859600 + C 1.59548849753855 -0.30967889073215 0.97563552650653 + C 0.38535715720948 -0.07715218982943 0.37672248375569 + C -0.80577914627901 0.29731050070966 1.09226357401209 + C -2.04655399490727 0.54572830538493 0.55755871435778 + C -2.41539778116011 0.48275740422570 -0.84047356704870 + C -3.66210713881010 0.74233631932887 -1.30799116790201 + H 4.88339140580281 -1.20178354435375 0.26390412860041 + H 4.12818585307349 -0.82773362012219 1.94458438282309 + H 2.70899704002782 -0.78615134350532 -0.82981367020279 + H 1.67129727521682 -0.20582408215889 2.07394724061866 + H 0.32528284591856 -0.18474677314834 -0.72057246741106 + H -0.69761134700729 0.39182734378297 2.18693249790322 + H -2.85567243656092 0.82383238910480 1.25509726481811 + H -1.63057261156313 0.20654108930665 -1.56578473381203 + H -3.90031613994436 0.68342776238182 -2.38041714498091 + H -4.48079561661016 1.02262169472520 -0.62451731464802 diff --git a/Butadien/p_{0,4}/orca_nmr.inp b/Butadien/p_{0,4}/orca_nmr.inp new file mode 100644 index 0000000..d403bf1 --- /dev/null +++ b/Butadien/p_{0,4}/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/Butadien/p_{0,4}/orca_opt.xyz b/Butadien/p_{0,4}/orca_opt.xyz new file mode 100644 index 0000000..9a3c732 --- /dev/null +++ b/Butadien/p_{0,4}/orca_opt.xyz @@ -0,0 +1,20 @@ +18 + + C 3.999173 -0.917502 0.853330 + C 2.797630 -0.685809 0.267552 + C 1.595488 -0.309679 0.975636 + C 0.385357 -0.077152 0.376722 + C -0.805779 0.297311 1.092264 + C -2.046554 0.545728 0.557559 + C -2.415398 0.482757 -0.840474 + C -3.662107 0.742336 -1.307991 + H 4.883391 -1.201784 0.263904 + H 4.128186 -0.827734 1.944584 + H 2.708997 -0.786151 -0.829814 + H 1.671297 -0.205824 2.073947 + H 0.325283 -0.184747 -0.720572 + H -0.697611 0.391827 2.186932 + H -2.855672 0.823832 1.255097 + H -1.630573 0.206541 -1.565785 + H -3.900316 0.683428 -2.380417 + H -4.480796 1.022622 -0.624517 diff --git a/Butadien/p_{0,4}/orca_trj.xyz b/Butadien/p_{0,4}/orca_trj.xyz new file mode 100644 index 0000000..9a9583d --- /dev/null +++ b/Butadien/p_{0,4}/orca_trj.xyz @@ -0,0 +1,140 @@ +18 +Coordinates from ORCA-job orca E -310.158224195436 + C 3.863336 -0.891478 0.794706 + C 2.709722 -0.673046 0.185075 + C 1.532518 -0.296210 0.954457 + C 0.342993 -0.065406 0.376009 + C -0.823144 0.311061 1.166764 + C -2.010827 0.546623 0.635505 + C -2.285009 0.456495 -0.793546 + C -3.500802 0.701498 -1.302698 + H 4.748594 -1.171940 0.242511 + H 3.943989 -0.792692 1.868369 + H 2.643382 -0.775363 -0.888398 + H 1.605016 -0.194722 2.034244 + H 0.308985 -0.175937 -0.699435 + H -0.694815 0.397614 2.236644 + H -2.838427 0.822181 1.272734 + H -1.519442 0.187553 -1.509402 + H -3.716085 0.638215 -2.357123 + H -4.309987 0.975555 -0.638458 +18 +Coordinates from ORCA-job orca E -310.169087828901 + C 3.962592 -0.909250 0.852149 + C 2.783612 -0.686290 0.233046 + C 1.581908 -0.307651 0.962589 + C 0.379341 -0.076766 0.360106 + C -0.807742 0.300568 1.111036 + C -2.037154 0.546562 0.580007 + C -2.382777 0.476056 -0.834115 + C -3.628561 0.734260 -1.297542 + H 4.864639 -1.194892 0.291627 + H 4.051821 -0.809664 1.944601 + H 2.717922 -0.791781 -0.861694 + H 1.647907 -0.202116 2.058401 + H 0.346671 -0.190092 -0.732748 + H -0.677475 0.388943 2.200926 + H -2.862789 0.825745 1.253447 + H -1.624172 0.205100 -1.582904 + H -3.883557 0.679859 -2.364798 + H -4.432188 1.011408 -0.596176 +18 +Coordinates from ORCA-job orca E -310.170309006913 + C 3.991634 -0.914751 0.863706 + C 2.798848 -0.687606 0.255727 + C 1.594307 -0.310283 0.967450 + C 0.385529 -0.078504 0.362585 + C -0.802731 0.296751 1.091454 + C -2.043290 0.545478 0.559908 + C -2.409563 0.481517 -0.841938 + C -3.661516 0.742887 -1.297949 + H 4.888833 -1.200354 0.292505 + H 4.097131 -0.818598 1.957626 + H 2.723610 -0.791435 -0.842150 + H 1.664945 -0.205188 2.065909 + H 0.341324 -0.189919 -0.734916 + H -0.676923 0.386676 2.184983 + H -2.863082 0.824690 1.245461 + H -1.642717 0.208324 -1.587932 + H -3.918119 0.688984 -2.367176 + H -4.468224 1.021333 -0.597295 +18 +Coordinates from ORCA-job orca E -310.170511211277 + C 3.999877 -0.916650 0.862404 + C 2.800924 -0.686972 0.265876 + C 1.597280 -0.310670 0.971169 + C 0.386633 -0.078450 0.368410 + C -0.802240 0.295800 1.086578 + C -2.045123 0.545012 0.553945 + C -2.417140 0.483078 -0.842816 + C -3.668384 0.744612 -1.301146 + H 4.890679 -1.201605 0.282326 + H 4.117778 -0.823568 1.955120 + H 2.718256 -0.789112 -0.832041 + H 1.671471 -0.206247 2.069776 + H 0.333694 -0.187965 -0.729462 + H -0.683519 0.387620 2.180861 + H -2.859552 0.823747 1.245923 + H -1.642235 0.208346 -1.580123 + H -3.918630 0.689085 -2.371451 + H -4.479773 1.023941 -0.607392 +18 +Coordinates from ORCA-job orca E -310.170551535564 + C 4.000413 -0.917206 0.857898 + C 2.799532 -0.686309 0.268168 + C 1.596758 -0.310280 0.973575 + C 0.386085 -0.077859 0.373121 + C -0.803865 0.296343 1.088541 + C -2.045900 0.545222 0.554844 + C -2.417159 0.483091 -0.841724 + C -3.666124 0.743782 -1.304635 + H 4.887226 -1.201725 0.272428 + H 4.125037 -0.826011 1.949653 + H 2.713070 -0.787414 -0.829399 + H 1.672398 -0.206247 2.071997 + H 0.328707 -0.186256 -0.724437 + H -0.690765 0.389610 2.182984 + H -2.857301 0.823612 1.249862 + H -1.636720 0.207459 -1.572295 + H -3.909962 0.686509 -2.375928 + H -4.481433 1.023680 -0.616693 +18 +Coordinates from ORCA-job orca E -310.170563133721 + C 3.999534 -0.917458 0.854019 + C 2.797976 -0.685865 0.268051 + C 1.595733 -0.309807 0.975264 + C 0.385435 -0.077284 0.376313 + C -0.805490 0.297103 1.091481 + C -2.046429 0.545595 0.556945 + C -2.415822 0.482832 -0.840650 + C -3.662865 0.742645 -1.307425 + H 4.884014 -1.201745 0.265133 + H 4.128046 -0.827476 1.945284 + H 2.709500 -0.786315 -0.829317 + H 1.671780 -0.205967 2.073579 + H 0.325635 -0.184994 -0.721004 + H -0.696455 0.391404 2.186069 + H -2.855970 0.823757 1.253921 + H -1.631646 0.206666 -1.566677 + H -3.901928 0.684009 -2.379614 + H -4.481052 1.022902 -0.623414 +18 +Coordinates from ORCA-job orca E -310.170564223124 + C 3.999173 -0.917502 0.853330 + C 2.797630 -0.685809 0.267552 + C 1.595488 -0.309679 0.975636 + C 0.385357 -0.077152 0.376722 + C -0.805779 0.297311 1.092264 + C -2.046554 0.545728 0.557559 + C -2.415398 0.482757 -0.840474 + C -3.662107 0.742336 -1.307991 + H 4.883391 -1.201784 0.263904 + H 4.128186 -0.827734 1.944584 + H 2.708997 -0.786151 -0.829814 + H 1.671297 -0.205824 2.073947 + H 0.325283 -0.184747 -0.720572 + H -0.697611 0.391827 2.186932 + H -2.855672 0.823832 1.255097 + H -1.630573 0.206541 -1.565785 + H -3.900316 0.683428 -2.380417 + H -4.480796 1.022622 -0.624517