From 96f85ac174281b50db99a5ad0103fe64e8c6a21f Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 27 Aug 2026 11:34:30 +0200 Subject: [PATCH] Dateien nach "Butadien/p_{0,2}" hochladen --- Butadien/p_{0,2}/orca.xyz | 22 ++++ Butadien/p_{0,2}/orca_nmr.inp | 5 + Butadien/p_{0,2}/orca_opt.xyz | 22 ++++ Butadien/p_{0,2}/orca_sscc.inp | 9 ++ Butadien/p_{0,2}/orca_trj.xyz | 220 +++++++++++++++++++++++++++++++++ 5 files changed, 278 insertions(+) create mode 100644 Butadien/p_{0,2}/orca.xyz create mode 100644 Butadien/p_{0,2}/orca_nmr.inp create mode 100644 Butadien/p_{0,2}/orca_opt.xyz create mode 100644 Butadien/p_{0,2}/orca_sscc.inp create mode 100644 Butadien/p_{0,2}/orca_trj.xyz diff --git a/Butadien/p_{0,2}/orca.xyz b/Butadien/p_{0,2}/orca.xyz new file mode 100644 index 0000000..039834b --- /dev/null +++ b/Butadien/p_{0,2}/orca.xyz @@ -0,0 +1,22 @@ +20 +Coordinates from ORCA-job orca E -311.402120669106 + C -2.28598030638624 0.35376277073444 -0.19547111102471 + C -1.68845048265794 -1.02604048009522 -0.28633098430254 + C -0.16587484273846 -0.99441923667445 -0.47829544128350 + C 0.49429567937552 0.02582852501480 0.45838710509113 + C 2.00128398739193 0.02755767733058 0.44489821486597 + C 2.80627569772874 -0.71484397484227 -0.33532312888364 + C -0.05051540855294 1.44380552502512 0.16560285677869 + C -1.54633246278563 1.46547081489540 -0.00824397995845 + H -3.38189983443359 0.44179966925299 -0.29097103711778 + H -1.94888346835488 -1.60162245032632 0.63333124262371 + H -2.16782043465746 -1.58827463712766 -1.11744729525749 + H 0.26185288642795 -2.00452856770949 -0.31135521446565 + H 0.06929504743837 -0.71964663800588 -1.53039852178512 + H 0.17747688841028 -0.22221372159027 1.50065423741162 + H 2.46628432601303 0.74171978582436 1.15091380841146 + H 2.41318033523079 -1.44154682121838 -1.06390574461916 + H 3.90164890752051 -0.62357636042225 -0.27112649954247 + H 0.24635113429197 2.13938122600203 0.98159655792743 + H 0.44222944708103 1.84766480957558 -0.75039398814225 + H -2.04441809634297 2.44972308435692 0.02319792327275 diff --git a/Butadien/p_{0,2}/orca_nmr.inp b/Butadien/p_{0,2}/orca_nmr.inp new file mode 100644 index 0000000..d403bf1 --- /dev/null +++ b/Butadien/p_{0,2}/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_{0,2}/orca_opt.xyz b/Butadien/p_{0,2}/orca_opt.xyz new file mode 100644 index 0000000..fc6d654 --- /dev/null +++ b/Butadien/p_{0,2}/orca_opt.xyz @@ -0,0 +1,22 @@ +20 + + C -2.285980 0.353763 -0.195471 + C -1.688450 -1.026040 -0.286331 + C -0.165875 -0.994419 -0.478295 + C 0.494296 0.025829 0.458387 + C 2.001284 0.027558 0.444898 + C 2.806276 -0.714844 -0.335323 + C -0.050515 1.443806 0.165603 + C -1.546332 1.465471 -0.008244 + H -3.381900 0.441800 -0.290971 + H -1.948883 -1.601622 0.633331 + H -2.167820 -1.588275 -1.117447 + H 0.261853 -2.004529 -0.311355 + H 0.069295 -0.719647 -1.530399 + H 0.177477 -0.222214 1.500654 + H 2.466284 0.741720 1.150914 + H 2.413180 -1.441547 -1.063906 + H 3.901649 -0.623576 -0.271126 + H 0.246351 2.139381 0.981597 + H 0.442229 1.847665 -0.750394 + H -2.044418 2.449723 0.023198 diff --git a/Butadien/p_{0,2}/orca_sscc.inp b/Butadien/p_{0,2}/orca_sscc.inp new file mode 100644 index 0000000..332ff55 --- /dev/null +++ b/Butadien/p_{0,2}/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/Butadien/p_{0,2}/orca_trj.xyz b/Butadien/p_{0,2}/orca_trj.xyz new file mode 100644 index 0000000..1303b81 --- /dev/null +++ b/Butadien/p_{0,2}/orca_trj.xyz @@ -0,0 +1,220 @@ +20 +Coordinates from ORCA-job orca E -311.384028325512 + C -2.203498 0.325235 -0.115244 + C -1.595063 -1.000823 -0.323715 + C -0.099631 -0.936548 -0.495046 + C 0.462057 0.029512 0.488214 + C 1.930404 0.084307 0.514453 + C 2.666216 -0.695247 -0.236278 + C -0.042425 1.414490 0.062537 + C -1.526428 1.449251 0.064392 + H -3.279719 0.393883 -0.106999 + H -1.830605 -1.668648 0.546417 + H -2.040694 -1.424801 -1.266889 + H 0.291089 -1.967371 -0.388294 + H 0.101885 -0.594340 -1.535131 + H 0.100959 -0.199090 1.507233 + H 2.408200 0.787784 1.172022 + H 2.218095 -1.426407 -0.920545 + H 3.750144 -0.667471 -0.228890 + H 0.412859 2.142263 0.746297 + H 0.298541 1.534243 -0.982060 + H -2.022387 2.419779 0.216845 +20 +Coordinates from ORCA-job orca E -311.398667946823 + C -2.270594 0.343840 -0.122351 + C -1.671942 -1.013010 -0.323670 + C -0.144673 -0.976684 -0.502181 + C 0.482080 0.018068 0.463536 + C 1.988439 0.058852 0.496964 + C 2.798368 -0.701968 -0.250235 + C -0.047285 1.430238 0.076047 + C -1.555118 1.467308 0.062689 + H -3.370329 0.425749 -0.119126 + H -1.929938 -1.662881 0.545167 + H -2.134753 -1.461089 -1.233217 + H 0.243194 -2.008822 -0.380062 + H 0.071405 -0.665413 -1.546970 + H 0.123342 -0.207500 1.494401 + H 2.445697 0.785737 1.187841 + H 2.410062 -1.444550 -0.962034 + H 3.895031 -0.626407 -0.197645 + H 0.387887 2.170024 0.776546 + H 0.327476 1.625611 -0.952144 + H -2.048351 2.442898 0.205763 +20 +Coordinates from ORCA-job orca E -311.401034465547 + C -2.287109 0.348324 -0.144100 + C -1.685127 -1.020408 -0.319675 + C -0.150400 -0.986964 -0.490021 + C 0.490124 0.028207 0.461011 + C 1.999994 0.042477 0.478853 + C 2.812902 -0.714752 -0.281025 + C -0.049890 1.445263 0.104937 + C -1.561227 1.470604 0.046192 + H -3.389875 0.428077 -0.162597 + H -1.958534 -1.653757 0.554830 + H -2.146959 -1.504668 -1.206830 + H 0.252791 -2.010538 -0.343345 + H 0.086895 -0.698181 -1.537220 + H 0.142999 -0.199076 1.497816 + H 2.460714 0.765835 1.178990 + H 2.423662 -1.451994 -1.002727 + H 3.910581 -0.635200 -0.220955 + H 0.341356 2.186939 0.832711 + H 0.370010 1.714298 -0.891550 + H -2.062908 2.445515 0.164025 +20 +Coordinates from ORCA-job orca E -311.401845344518 + C -2.290686 0.351356 -0.164588 + C -1.690216 -1.024039 -0.311542 + C -0.158004 -0.992806 -0.480170 + C 0.493388 0.033796 0.457629 + C 2.002065 0.030651 0.461302 + C 2.814101 -0.718165 -0.309313 + C -0.049763 1.449065 0.130271 + C -1.556363 1.468178 0.026270 + H -3.391915 0.431362 -0.207270 + H -1.971328 -1.639408 0.574403 + H -2.155332 -1.542868 -1.177751 + H 0.258808 -2.007078 -0.311540 + H 0.092112 -0.721845 -1.529650 + H 0.158949 -0.195666 1.498730 + H 2.464028 0.746378 1.169438 + H 2.424959 -1.446637 -1.039121 + H 3.910416 -0.635127 -0.240512 + H 0.299153 2.183248 0.888529 + H 0.407478 1.784985 -0.830581 + H -2.061851 2.444621 0.114787 +20 +Coordinates from ORCA-job orca E -311.402027064347 + C -2.288186 0.352698 -0.176980 + C -1.689627 -1.024403 -0.303426 + C -0.162585 -0.994694 -0.476445 + C 0.493730 0.033089 0.456449 + C 2.000623 0.026502 0.452538 + C 2.810085 -0.716351 -0.323820 + C -0.049321 1.447002 0.144270 + C -1.550377 1.465890 0.011645 + H -3.387341 0.434300 -0.237428 + H -1.969107 -1.626354 0.593240 + H -2.159026 -1.562216 -1.156376 + H 0.260644 -2.004878 -0.299322 + H 0.088232 -0.729258 -1.527387 + H 0.167488 -0.200659 1.499222 + H 2.463187 0.737798 1.163621 + H 2.420291 -1.440458 -1.057010 + H 3.905428 -0.630434 -0.252169 + H 0.275491 2.169775 0.924736 + H 0.425688 1.818032 -0.795230 + H -2.055319 2.444618 0.079193 +20 +Coordinates from ORCA-job orca E -311.402083099403 + C -2.286042 0.353313 -0.184469 + C -1.688372 -1.024279 -0.296523 + C -0.164837 -0.995097 -0.476050 + C 0.493643 0.030275 0.456640 + C 1.999814 0.025790 0.448696 + C 2.807091 -0.714515 -0.330482 + C -0.049286 1.444705 0.152561 + C -1.546962 1.465092 0.001984 + H -3.383749 0.436800 -0.258381 + H -1.962399 -1.616236 0.608895 + H -2.161861 -1.572589 -1.140754 + H 0.261224 -2.004128 -0.298638 + H 0.081654 -0.728647 -1.527774 + H 0.172131 -0.208463 1.499695 + H 2.463021 0.735950 1.159754 + H 2.416346 -1.437612 -1.063888 + H 3.902107 -0.626163 -0.259698 + H 0.262257 2.156607 0.948673 + H 0.434092 1.833240 -0.775432 + H -2.049875 2.445959 0.054510 +20 +Coordinates from ORCA-job orca E -311.402108406936 + C -2.285199 0.353642 -0.189982 + C -1.687751 -1.024609 -0.290707 + C -0.165856 -0.994993 -0.476936 + C 0.493730 0.027481 0.457361 + C 1.999985 0.026316 0.446680 + C 2.805706 -0.713751 -0.333875 + C -0.049576 1.443395 0.158909 + C -1.545581 1.465160 -0.004637 + H -3.381897 0.439078 -0.275227 + H -1.955271 -1.608275 0.622085 + H -2.164821 -1.580133 -1.128110 + H 0.261708 -2.004041 -0.302998 + H 0.074976 -0.725027 -1.529032 + H 0.175138 -0.216069 1.500138 + H 2.463961 0.737250 1.156249 + H 2.413885 -1.437592 -1.065890 + H 3.900756 -0.623489 -0.265567 + H 0.253350 2.145853 0.966812 + H 0.438869 1.841951 -0.761899 + H -2.046113 2.447854 0.035945 +20 +Coordinates from ORCA-job orca E -311.402118019686 + C -2.285403 0.353773 -0.193549 + C -1.687904 -1.025325 -0.287196 + C -0.166061 -0.994754 -0.477884 + C 0.493992 0.025925 0.458064 + C 2.000679 0.027068 0.445632 + C 2.805672 -0.714001 -0.335238 + C -0.050007 1.443244 0.163223 + C -1.545644 1.465468 -0.007908 + H -3.381529 0.440755 -0.286151 + H -1.950563 -1.603520 0.630340 + H -2.167050 -1.585233 -1.120242 + H 0.262016 -2.004270 -0.308025 + H 0.070607 -0.721545 -1.530047 + H 0.176781 -0.220825 1.500483 + H 2.465318 0.739556 1.153349 + H 2.412999 -1.439218 -1.065457 + H 3.900895 -0.622763 -0.269411 + H 0.248287 2.140049 0.977728 + H 0.441352 1.846307 -0.753875 + H -2.044438 2.449309 0.025481 +20 +Coordinates from ORCA-job orca E -311.402120223502 + C -2.285803 0.353782 -0.194963 + C -1.688267 -1.025848 -0.286314 + C -0.165942 -0.994566 -0.478241 + C 0.494199 0.025705 0.458352 + C 2.001148 0.027447 0.445176 + C 2.806067 -0.714522 -0.335403 + C -0.050327 1.443594 0.164992 + C -1.546100 1.465558 -0.008420 + H -3.381767 0.441509 -0.289983 + H -1.949133 -1.602042 0.632875 + H -2.167794 -1.587419 -1.117851 + H 0.261998 -2.004470 -0.310533 + H 0.069378 -0.720059 -1.530362 + H 0.177295 -0.222096 1.500628 + H 2.466082 0.741047 1.151742 + H 2.413046 -1.440713 -1.064513 + H 3.901406 -0.623167 -0.270798 + H 0.246726 2.139069 0.981035 + H 0.442083 1.847443 -0.751159 + H -2.044298 2.449750 0.023058 +20 +Coordinates from ORCA-job orca E -311.402120669106 + C -2.285980 0.353763 -0.195471 + C -1.688450 -1.026040 -0.286331 + C -0.165875 -0.994419 -0.478295 + C 0.494296 0.025829 0.458387 + C 2.001284 0.027558 0.444898 + C 2.806276 -0.714844 -0.335323 + C -0.050515 1.443806 0.165603 + C -1.546332 1.465471 -0.008244 + H -3.381900 0.441800 -0.290971 + H -1.948883 -1.601622 0.633331 + H -2.167820 -1.588275 -1.117447 + H 0.261853 -2.004529 -0.311355 + H 0.069295 -0.719647 -1.530399 + H 0.177477 -0.222214 1.500654 + H 2.466284 0.741720 1.150914 + H 2.413180 -1.441547 -1.063906 + H 3.901649 -0.623576 -0.271126 + H 0.246351 2.139381 0.981597 + H 0.442229 1.847665 -0.750394 + H -2.044418 2.449723 0.023198