From 0db62beead8c1de0a33ddfe9f4929c2e18148099 Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 27 Aug 2026 11:32:25 +0200 Subject: [PATCH] Dateien nach "Butadien/p_{0,1}" hochladen --- Butadien/p_{0,1}/orca.inp | 5 ++ Butadien/p_{0,1}/orca.xyz | 16 +++++ Butadien/p_{0,1}/orca_nmr.inp | 5 ++ Butadien/p_{0,1}/orca_opt.xyz | 16 +++++ Butadien/p_{0,1}/orca_trj.xyz | 112 ++++++++++++++++++++++++++++++++++ 5 files changed, 154 insertions(+) create mode 100644 Butadien/p_{0,1}/orca.inp create mode 100644 Butadien/p_{0,1}/orca.xyz create mode 100644 Butadien/p_{0,1}/orca_nmr.inp create mode 100644 Butadien/p_{0,1}/orca_opt.xyz create mode 100644 Butadien/p_{0,1}/orca_trj.xyz diff --git a/Butadien/p_{0,1}/orca.inp b/Butadien/p_{0,1}/orca.inp new file mode 100644 index 0000000..fda744c --- /dev/null +++ b/Butadien/p_{0,1}/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_{0,1}/orca.xyz b/Butadien/p_{0,1}/orca.xyz new file mode 100644 index 0000000..ca55533 --- /dev/null +++ b/Butadien/p_{0,1}/orca.xyz @@ -0,0 +1,16 @@ +14 +Coordinates from ORCA-job orca E -232.915951865145 + C 2.83118853268132 -0.22011335664174 0.70595904882558 + C 1.49476381927009 -0.30765587672732 0.49776963417654 + C 0.74354087314150 0.61314728866803 -0.33261413406686 + C -0.60226995918615 0.58217798635207 -0.58368983657082 + C -1.56044540923377 -0.37802095193196 -0.07205737376460 + C -2.88456637230715 -0.35142286026616 -0.36028795469580 + H 3.43043701573716 0.57973124718812 0.23981543254629 + H 3.36439145651736 -0.94014691092365 1.34445952716058 + H 0.93983909663202 -1.12666558224229 0.98694476202391 + H 1.33246273394912 1.41872632270435 -0.80519811041875 + H -1.01589377204999 1.36484211448359 -1.24360771813841 + H -1.18355838473195 -1.17568703758187 0.59108462813082 + H -3.57951551765814 -1.09969085633415 0.04915093020638 + H -3.31037411276144 0.42481547325300 -1.01772683541485 diff --git a/Butadien/p_{0,1}/orca_nmr.inp b/Butadien/p_{0,1}/orca_nmr.inp new file mode 100644 index 0000000..d403bf1 --- /dev/null +++ b/Butadien/p_{0,1}/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_{0,1}/orca_opt.xyz b/Butadien/p_{0,1}/orca_opt.xyz new file mode 100644 index 0000000..6262688 --- /dev/null +++ b/Butadien/p_{0,1}/orca_opt.xyz @@ -0,0 +1,16 @@ +14 + + C 2.831189 -0.220113 0.705959 + C 1.494764 -0.307656 0.497770 + C 0.743541 0.613147 -0.332614 + C -0.602270 0.582178 -0.583690 + C -1.560445 -0.378021 -0.072057 + C -2.884566 -0.351423 -0.360288 + H 3.430437 0.579731 0.239815 + H 3.364391 -0.940147 1.344460 + H 0.939839 -1.126666 0.986945 + H 1.332463 1.418726 -0.805198 + H -1.015894 1.364842 -1.243608 + H -1.183558 -1.175687 0.591085 + H -3.579516 -1.099691 0.049151 + H -3.310374 0.424815 -1.017727 diff --git a/Butadien/p_{0,1}/orca_trj.xyz b/Butadien/p_{0,1}/orca_trj.xyz new file mode 100644 index 0000000..c90d721 --- /dev/null +++ b/Butadien/p_{0,1}/orca_trj.xyz @@ -0,0 +1,112 @@ +14 +Coordinates from ORCA-job orca E -232.907889768930 + C 2.714459 -0.241317 0.697450 + C 1.392571 -0.312794 0.481094 + C 0.737457 0.653063 -0.362812 + C -0.563302 0.630699 -0.611006 + C -1.469931 -0.366850 -0.061529 + C -2.778381 -0.374819 -0.321890 + H 3.324930 0.537839 0.248404 + H 3.238282 -0.948875 1.324589 + H 0.875030 -1.123638 0.972361 + H 1.328358 1.437420 -0.819672 + H -1.014840 1.382653 -1.256110 + H -1.119970 -1.168266 0.599323 + H -3.457550 -1.112525 0.082694 + H -3.207113 0.391447 -0.972894 +14 +Coordinates from ORCA-job orca E -232.914917373413 + C 2.804914 -0.220711 0.700773 + C 1.468385 -0.318201 0.500431 + C 0.746770 0.622451 -0.338461 + C -0.591423 0.595754 -0.591117 + C -1.540431 -0.378681 -0.067206 + C -2.861329 -0.354034 -0.353958 + H 3.401729 0.579621 0.233476 + H 3.357205 -0.930136 1.335072 + H 0.954951 -1.147759 1.006126 + H 1.338126 1.424444 -0.808099 + H -1.033110 1.364405 -1.246543 + H -1.201222 -1.188588 0.597668 + H -3.570412 -1.092976 0.045495 + H -3.274155 0.428448 -1.013653 +14 +Coordinates from ORCA-job orca E -232.915682484957 + C 2.827419 -0.217045 0.702606 + C 1.488382 -0.314024 0.501319 + C 0.746160 0.613587 -0.332134 + C -0.600197 0.584483 -0.584667 + C -1.556343 -0.379509 -0.069964 + C -2.881054 -0.349019 -0.361658 + H 3.423960 0.584872 0.234025 + H 3.376126 -0.929686 1.338738 + H 0.960224 -1.142631 1.003586 + H 1.337708 1.418188 -0.803451 + H -1.032807 1.359060 -1.242467 + H -1.203922 -1.186614 0.595557 + H -3.589038 -1.090370 0.039854 + H -3.296617 0.432745 -1.021342 +14 +Coordinates from ORCA-job orca E -232.915903678911 + C 2.835322 -0.217014 0.704219 + C 1.496968 -0.309370 0.499671 + C 0.744508 0.610207 -0.330015 + C -0.603765 0.579451 -0.581749 + C -1.562528 -0.379122 -0.071588 + C -2.887876 -0.348252 -0.363569 + H 3.433346 0.583857 0.236607 + H 3.375886 -0.933625 1.341688 + H 0.953069 -1.133080 0.995169 + H 1.335393 1.415503 -0.801917 + H -1.026002 1.358800 -1.240901 + H -1.195794 -1.181008 0.592871 + H -3.589935 -1.092950 0.041634 + H -3.308591 0.430639 -1.022118 +14 +Coordinates from ORCA-job orca E -232.915942805260 + C 2.833899 -0.218608 0.705208 + C 1.496758 -0.307570 0.498267 + C 0.743650 0.611332 -0.331093 + C -0.603365 0.580197 -0.582304 + C -1.562038 -0.378527 -0.071967 + C -2.886709 -0.349793 -0.362096 + H 3.433154 0.581302 0.238675 + H 3.369402 -0.937513 1.343353 + H 0.945295 -1.128143 0.989712 + H 1.333686 1.416689 -0.803247 + H -1.020204 1.361648 -1.241934 + H -1.188385 -1.177589 0.591672 + H -3.584367 -1.096665 0.045652 + H -3.310776 0.427277 -1.019896 +14 +Coordinates from ORCA-job orca E -232.915951138063 + C 2.831738 -0.219847 0.705792 + C 1.495254 -0.307339 0.497715 + C 0.743411 0.612792 -0.332299 + C -0.602516 0.581707 -0.583321 + C -1.560788 -0.378129 -0.072020 + C -2.884944 -0.351115 -0.360665 + H 3.431295 0.579807 0.239701 + H 3.365052 -0.939797 1.344251 + H 0.940684 -1.126489 0.987223 + H 1.332680 1.418254 -0.804727 + H -1.016719 1.364129 -1.243172 + H -1.184258 -1.175942 0.591199 + H -3.580297 -1.099159 0.048478 + H -3.310591 0.425165 -1.018153 +14 +Coordinates from ORCA-job orca E -232.915951865145 + C 2.831189 -0.220113 0.705959 + C 1.494764 -0.307656 0.497770 + C 0.743541 0.613147 -0.332614 + C -0.602270 0.582178 -0.583690 + C -1.560445 -0.378021 -0.072057 + C -2.884566 -0.351423 -0.360288 + H 3.430437 0.579731 0.239815 + H 3.364391 -0.940147 1.344460 + H 0.939839 -1.126666 0.986945 + H 1.332463 1.418726 -0.805198 + H -1.015894 1.364842 -1.243608 + H -1.183558 -1.175687 0.591085 + H -3.579516 -1.099691 0.049151 + H -3.310374 0.424815 -1.017727