diff --git a/Vanilla/Caffeicacid/orca.inp b/Vanilla/Caffeicacid/orca.inp new file mode 100644 index 0000000..fda744c --- /dev/null +++ b/Vanilla/Caffeicacid/orca.inp @@ -0,0 +1,5 @@ +!PBE D4 DEF2-SVP OPT + +%PAL NPROCS 10 END + +* xyzfile 0 1 orca.xyz diff --git a/Vanilla/Caffeicacid/orca_nmr.inp b/Vanilla/Caffeicacid/orca_nmr.inp new file mode 100644 index 0000000..d403bf1 --- /dev/null +++ b/Vanilla/Caffeicacid/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/Caffeicacid/orca_opt.xyz b/Vanilla/Caffeicacid/orca_opt.xyz new file mode 100644 index 0000000..4f72f09 --- /dev/null +++ b/Vanilla/Caffeicacid/orca_opt.xyz @@ -0,0 +1,23 @@ +21 + + O -4.243416 0.619282 -0.489289 + C -3.769842 -0.628786 -0.195709 + O -4.518598 -1.581181 -0.026411 + C -2.302806 -0.699637 -0.107618 + C -1.473104 0.363025 -0.294808 + C -0.018791 0.376137 -0.223569 + C 0.672586 1.589711 -0.448672 + C 2.069585 1.658134 -0.390870 + C 2.816304 0.506971 -0.104425 + O 4.166398 0.545032 -0.042139 + C 2.134626 -0.722480 0.124242 + O 2.965813 -1.778558 0.393843 + C 0.746630 -0.785592 0.065540 + H -5.217979 0.513606 -0.513323 + H -1.929602 -1.707408 0.128581 + H -1.946183 1.331802 -0.527350 + H 0.094021 2.498349 -0.673701 + H 2.606675 2.601222 -0.565633 + H 4.464366 -0.365268 0.168121 + H 2.439508 -2.585459 0.538961 + H 0.243805 -1.748901 0.246422 diff --git a/Vanilla/Caffeicacid/orca_sscc.inp b/Vanilla/Caffeicacid/orca_sscc.inp new file mode 100644 index 0000000..332ff55 --- /dev/null +++ b/Vanilla/Caffeicacid/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/Caffeicacid/orca_trj.xyz b/Vanilla/Caffeicacid/orca_trj.xyz new file mode 100644 index 0000000..032e038 --- /dev/null +++ b/Vanilla/Caffeicacid/orca_trj.xyz @@ -0,0 +1,299 @@ +21 +Coordinates from ORCA-job orca E -647.445634946130 + O -4.353831 0.622959 -0.389446 + C -3.701553 -0.584428 -0.186280 + O -4.440474 -1.602500 -0.049855 + C -2.268178 -0.684209 -0.132158 + C -1.514175 0.382533 -0.275659 + C -0.059087 0.373896 -0.234952 + C 0.656005 1.553966 -0.396902 + C 2.036427 1.592808 -0.365523 + C 2.745243 0.428184 -0.167419 + O 4.143174 0.473443 -0.136556 + C 2.071898 -0.764528 -0.002395 + O 2.795834 -1.947555 0.198951 + C 0.684035 -0.765839 -0.039745 + H -5.345309 0.622099 -0.662494 + H -1.810036 -1.649434 0.028537 + H -2.023491 1.323811 -0.434042 + H 0.094811 2.479161 -0.554209 + H 2.559965 2.521793 -0.494088 + H 4.681883 -0.337630 0.118147 + H 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