diff --git a/Butadien/Butadien/orca.inp b/Butadien/Butadien/orca.inp new file mode 100644 index 0000000..fda744c --- /dev/null +++ b/Butadien/Butadien/orca.inp @@ -0,0 +1,5 @@ +!PBE D4 DEF2-SVP OPT + +%PAL NPROCS 10 END + +* xyzfile 0 1 orca.xyz diff --git a/Butadien/Butadien/orca.xyz b/Butadien/Butadien/orca.xyz new file mode 100644 index 0000000..7567dc7 --- /dev/null +++ b/Butadien/Butadien/orca.xyz @@ -0,0 +1,12 @@ +10 +Coordinates from ORCA-job orca E -155.664706685695 + C 1.84670011321888 -0.24096361386321 -0.07301679981923 + C 0.63398525618381 0.27628360468398 0.22750846414521 + C -0.63424262962828 -0.27665899379590 -0.22775227098918 + C -1.84658189081825 0.24124171602095 0.07320617760213 + H 2.77766020776799 0.21476827674042 0.29620639928333 + H 1.94265071725493 -1.14191056511392 -0.70166872843095 + H 0.57427600863667 1.18058003236851 0.86058296170792 + H -0.57467682361896 -1.18096921214692 -0.86082587332793 + H -2.77754179089769 -0.21456413039498 -0.29607981996364 + H -1.94222916809909 1.14219188550107 0.70184148979233 diff --git a/Butadien/Butadien/orca_nmr.inp b/Butadien/Butadien/orca_nmr.inp new file mode 100644 index 0000000..d403bf1 --- /dev/null +++ b/Butadien/Butadien/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/Butadien/orca_opt.xyz b/Butadien/Butadien/orca_opt.xyz new file mode 100644 index 0000000..767c311 --- /dev/null +++ b/Butadien/Butadien/orca_opt.xyz @@ -0,0 +1,12 @@ +10 + + C 1.846700 -0.240964 -0.073017 + C 0.633985 0.276284 0.227508 + C -0.634243 -0.276659 -0.227752 + C -1.846582 0.241242 0.073206 + H 2.777660 0.214768 0.296206 + H 1.942651 -1.141911 -0.701669 + H 0.574276 1.180580 0.860583 + H -0.574677 -1.180969 -0.860826 + H -2.777542 -0.214564 -0.296080 + H -1.942229 1.142192 0.701841 diff --git a/Butadien/Butadien/orca_trj.xyz b/Butadien/Butadien/orca_trj.xyz new file mode 100644 index 0000000..a6fe5bc --- /dev/null +++ b/Butadien/Butadien/orca_trj.xyz @@ -0,0 +1,84 @@ +10 +Coordinates from ORCA-job orca E -155.659640133591 + C 1.794478 -0.219030 -0.060279 + C 0.627177 0.321332 0.258823 + C -0.612135 -0.273991 -0.224723 + C -1.811633 0.213098 0.055213 + H 2.747819 0.176753 0.267948 + H 1.822874 -1.105941 -0.682672 + H 0.585574 1.201013 0.875466 + H -0.569466 -1.171187 -0.853637 + H -2.732361 -0.238229 -0.310391 + H -1.852327 1.096181 0.674254 +10 +Coordinates from ORCA-job orca E -155.664096846883 + C 1.829585 -0.230798 -0.066732 + C 0.631866 0.303332 0.246404 + C -0.623129 -0.276010 -0.226718 + C -1.841931 0.225014 0.062034 + H 2.785339 0.190366 0.279477 + H 1.885824 -1.132471 -0.698007 + H 0.578241 1.205144 0.877993 + H -0.569204 -1.179866 -0.859773 + H -2.770636 -0.231542 -0.307671 + H -1.905955 1.126830 0.692993 +10 +Coordinates from ORCA-job orca E -155.664558942500 + C 1.841656 -0.236262 -0.069959 + C 0.632688 0.290003 0.237041 + C -0.628327 -0.275805 -0.226877 + C -1.848710 0.233437 0.067630 + H 2.787940 0.200077 0.286460 + H 1.916573 -1.138964 -0.700910 + H 0.573191 1.194641 0.870338 + H -0.568736 -1.180227 -0.860058 + H -2.778596 -0.223262 -0.302224 + H -1.927679 1.136361 0.698562 +10 +Coordinates from ORCA-job orca E -155.664680134061 + C 1.846570 -0.239522 -0.072001 + C 0.633090 0.280240 0.230201 + C -0.632020 -0.275869 -0.227122 + C -1.849090 0.239150 0.071631 + H 2.783662 0.208620 0.292237 + H 1.935119 -1.141447 -0.701678 + H 0.571253 1.185154 0.863579 + H -0.570189 -1.180285 -0.860182 + H -2.779532 -0.217134 -0.297952 + H -1.938862 1.141091 0.701289 +10 +Coordinates from ORCA-job orca E -155.664702564321 + C 1.847142 -0.240565 -0.072706 + C 0.633525 0.276736 0.227774 + C -0.633702 -0.276206 -0.227437 + C -1.847638 0.241027 0.073017 + H 2.779854 0.212865 0.295010 + H 1.941157 -1.141818 -0.701640 + H 0.572219 1.181268 0.860914 + H -0.572457 -1.180557 -0.860472 + H -2.778373 -0.214948 -0.296363 + H -1.941727 1.142196 0.701904 +10 +Coordinates from ORCA-job orca E -155.664706153641 + C 1.846831 -0.240843 -0.072919 + C 0.633844 0.276149 0.227390 + C -0.634225 -0.276510 -0.227665 + C -1.846757 0.241300 0.073246 + H 2.778105 0.214415 0.295996 + H 1.942440 -1.141848 -0.701611 + H 0.573565 1.180474 0.860443 + H -0.574050 -1.180830 -0.860725 + H -2.777637 -0.214536 -0.296049 + H -1.942118 1.142228 0.701895 +10 +Coordinates from ORCA-job orca E -155.664706685695 + C 1.846700 -0.240964 -0.073017 + C 0.633985 0.276284 0.227508 + C -0.634243 -0.276659 -0.227752 + C -1.846582 0.241242 0.073206 + H 2.777660 0.214768 0.296206 + H 1.942651 -1.141911 -0.701669 + H 0.574276 1.180580 0.860583 + H -0.574677 -1.180969 -0.860826 + H -2.777542 -0.214564 -0.296080 + H -1.942229 1.142192 0.701841