Niporph Nitropyridin 2zu1 coplanar-t IR schwingungen-jmolpage
Zur Navigation springen
Zur Suche springen
rechte Maustaste/Modell ... zur Auswahl der anzuzeigenden Schwingung
<jmol>
<jmolApplet> <script>
- Jmol state version 11.8.7 2009-08-11 23:55;
function _setWindowState() {
- height 368;
- width 394;
stateVersion = 1108007; backgroundColor = "[x000000]"; axis1Color = "[xff0000]"; axis2Color = "[x008000]"; axis3Color = "[x0000ff]"; ambientPercent = 45; diffusePercent = 84; specular = true; specularPercent = 22; specularPower = 40; specularExponent = 6; statusReporting = true;
}
function _setFileState() {
set allowEmbeddedScripts false; set autoBond true; set appendNew true; set appletProxy ""; set applySymmetryToBonds false; set bondRadiusMilliAngstroms 150; set bondTolerance 0.45; set defaultLattice {0.0 0.0 0.0}; set defaultLoadScript ""; set defaultVDW Jmol; set forceAutoBond false; set loadFormat "http://www.rcsb.org/pdb/files/%FILE.pdb"; set minBondDistance 0.4; set pdbSequential false; set pdbGetHeader false; set percentVdwAtom 20; set smartAromatic true; load /*file*/"/home/koehler/repo/data/ni_porph_nitropy/spectra/pbe_DZP/ni_porph_2_nitropyridin/pfNi2nitropy-coplanar-t-nodisp.g98freq.log";
}
function _setVariableState() {
set defaultanglelabel "%VALUE %UNITS"; set defaultcolorscheme "Jmol"; set defaultdistancelabel "%VALUE %UNITS"; set defaultdrawarrowscale 0.5; set defaultlattice "{0 0 0}"; set defaultloadscript ""; set defaulttorsionlabel "%VALUE %UNITS"; set defaulttranslucent 0.5; set defaultvdw "Jmol"; set allowembeddedscripts true; set allowkeystrokes false; set allowrotateselected false; set appletproxy ""; set applysymmetrytobonds false; set atompicking true; set atomtypes ""; set autobond true; set autofps false; set autoloadorientation false; set axes window; set axesmode 0; set axesscale 2.0; set bondmodeor false; set bondpicking false; set bondradiusmilliangstroms 150; set bondtolerance 0.45; set cartoonrockets false; set chaincasesensitive false; set dataseparator "~~~"; set delaymaximumms 0; set dipolescale 1.0; set disablepopupmenu false; set displaycellparameters true; set dotdensity 3; set dotsselectedonly false; set dotsurface true; set dragselected false; set drawhover false; set drawpicking false; set dynamicmeasurements false; set ellipsoidarcs false; set ellipsoidaxes false; set ellipsoidaxisdiameter 0.02; set ellipsoidball true; set ellipsoiddotcount 200; set ellipsoiddots false; set ellipsoidfill false; set fontcaching true; set forceautobond false; set greyscalerendering false; set hbondsangleminimum 90.0; set hbondsbackbone false; set hbondsdistancemaximum 3.25; set hbondssolid false; set helixstep 1; set helppath "http://chemapps.stolaf.edu/jmol/docs/index.htm"; set hermitelevel 0; set hidenameinpopup false; set hidenavigationpoint false; set highresolution false; set historylevel 0; set hoverdelay 0.5; set imagestate true; set isosurfacepropertysmoothing true; set justifymeasurements false; set loadatomdatatolerance 0.01; set loadformat "http://www.rcsb.org/pdb/files/%FILE.pdb"; set measureallmodels false; set measurementlabels true; set messagestylechime false; set minbonddistance 0.4; set navigatesurface false; set navigationperiodic false; set navigationspeed 5.0; set pdbgetheader false; set pdbsequential false; set percentvdwatom 20; set pickingspinrate 10; set picklabel ""; set pointgroupdistancetolerance 0.2; set pointgrouplineartolerance 8.0; set propertyatomnumbercolumncount 0; set propertyatomnumberfield 0; set propertycolorscheme "roygb"; set propertydatacolumncount 0; set propertydatafield 0; set quaternionframe "p"; set rangeselected false; set ribbonaspectratio 16; set ribbonborder false; set rocketbarrels false; set selectallmodels true; set selecthetero true; set selecthydrogen true; set sheetsmoothing 1.0; set showhiddenselectionhalos false; set showhydrogens true; set showkeystrokes true; set showmeasurements true; set showmultiplebonds true; set shownavigationpointalways false; set smartaromatic true; set solventprobe false; set solventproberadius 1.2; set ssbondsbackbone false; set stereodegrees -5; set strandcountformeshribbon 7; set strandcountforstrands 5; set testflag1 false; set testflag2 false; set testflag3 false; set testflag4 false; set tracealpha true; set useminimizationthread true; set usenumberlocalization true; set vectorscale 5.0; set vibrationperiod 0.5; set vibrationscale 0.5; set wireframerotation false; set zoomlarge true; set zshade false;
- user-defined variables;
- --no global user variables defined--;
- label defaults;
select none; color label none; background label none; set labelOffset 4 4; set labelAlignment left; set labelPointer off; font label 13.0 SansSerif Plain;
}
function _setModelState() {
select ({0:31929}); Spacefill 0.0; select BONDS ({0:35959}); wireframe 0.16;
measures delete; select *; set measures nanometers; font measures 15.0 SansSerif Plain; select measures ({null}); select ({0:31929}); Vectors 0.0040;
boundBox off;
frank on; font frank 16.0 SansSerif Bold; frame 1.1; moveto -1.0 { -1000 29 12 87.14} 100.0 0.0 0.0 {0.0 0.0 0.020375013} 10.837841 {0.0 0.0 0.0} -0.0016691721 0.09998653 0.0; frame 1.2; moveto -1.0 { -1000 29 12 87.14} 100.0 0.0 0.0 {0.0 0.0 0.020375013} 10.837841 {0.0 0.0 0.0} -0.0016691721 0.09998653 0.0; frame 1.270; moveto -1.0 { -1000 29 12 87.14} 100.0 0.0 0.0 {0.0 0.0 0.020375013} 10.837841 {0.0 0.0 0.0} -0.0016691721 0.09998653 0.0; frame 1.271; moveto -1.0 { -1000 29 12 87.14} 100.0 0.0 0.0 {0.0 0.0 0.020375013} 10.837841 {0.0 0.0 0.0} -0.0016691721 0.09998653 0.0; frame 1.272; moveto -1.0 { -1000 29 12 87.14} 100.0 0.0 0.0 {0.0 0.0 0.020375013} 10.837841 {0.0 0.0 0.0} -0.0016691721 0.09998653 0.0; frame 1.273; moveto -1.0 { -1000 29 12 87.14} 100.0 0.0 0.0 {0.0 0.0 0.020375013} 10.837841 {0.0 0.0 0.0} -0.0016691721 0.09998653 0.0; frame 1.274; moveto -1.0 { -1000 29 12 87.14} 100.0 0.0 0.0 {0.0 0.0 0.020375013} 10.837841 {0.0 0.0 0.0} -0.0016691721 0.09998653 0.0; frame 1.275; moveto -1.0 { -1000 29 12 87.14} 100.0 0.0 0.0 {0.0 0.0 0.020375013} 10.837841 {0.0 0.0 0.0} -0.0016691721 0.09998653 0.0; frame 1.276; moveto -1.0 { -1000 29 12 87.14} 100.0 0.0 0.0 {0.0 0.0 0.020375013} 10.837841 {0.0 0.0 0.0} -0.0016691721 0.09998653 0.0; frame 1.277; moveto -1.0 { -1000 29 12 87.14} 100.0 0.0 0.0 {0.0 0.0 0.020375013} 10.837841 {0.0 0.0 0.0} -0.0016691721 0.09998653 0.0; frame 1.278; moveto -1.0 { -1000 29 12 87.14} 100.0 0.0 0.0 {0.0 0.0 0.020375013} 10.837841 {0.0 0.0 0.0} -0.0016691721 0.09998653 0.0; frame 1.279; moveto -1.0 { -1000 29 12 87.14} 100.0 0.0 0.0 {0.0 0.0 0.020375013} 10.837841 {0.0 0.0 0.0} -0.0016691721 0.09998653 0.0; frame 1.280; moveto -1.0 { -1000 29 12 87.14} 100.0 0.0 0.0 {0.0 0.0 0.020375013} 10.837841 {0.0 0.0 0.0} -0.0016691721 0.09998653 0.0; frame 1.281; moveto -1.0 { -277 673 685 148.94} 100.0 0.0 0.0 {0.0 0.0 0.020375013} 10.837841 {0.0 0.0 0.0} 4.531163E-4 0.10011922 0.0; frame 1.282; moveto -1.0 { -277 673 685 148.94} 100.0 0.0 0.0 {0.0 0.0 0.020375013} 10.837841 {0.0 0.0 0.0} 4.531163E-4 0.10011922 0.0; frame 1.283; moveto -1.0 { -1000 29 12 87.14} 100.0 0.0 0.0 {0.0 0.0 0.020375013} 10.837841 {0.0 0.0 0.0} -0.0016691721 0.09998653 0.0; frame 1.284; moveto -1.0 { -1000 29 12 87.14} 100.0 0.0 0.0 {0.0 0.0 0.020375013} 10.837841 {0.0 0.0 0.0} -0.0016691721 0.09998653 0.0; frame 1.285; moveto -1.0 { -1000 29 12 87.14} 100.0 0.0 0.0 {0.0 0.0 0.020375013} 10.837841 {0.0 0.0 0.0} -0.0016691721 0.09998653 0.0; frame 1.286; moveto -1.0 { -1000 29 12 87.14} 100.0 0.0 0.0 {0.0 0.0 0.020375013} 10.837841 {0.0 0.0 0.0} -0.0016691721 0.09998653 0.0; frame 1.287; moveto -1.0 { -1000 29 12 87.14} 100.0 0.0 0.0 {0.0 0.0 0.020375013} 10.837841 {0.0 0.0 0.0} -0.0016691721 0.09998653 0.0; frame 1.288; moveto -1.0 { -1000 29 12 87.14} 100.0 0.0 0.0 {0.0 0.0 0.020375013} 10.837841 {0.0 0.0 0.0} -0.0016691721 0.09998653 0.0; frame 1.289; moveto -1.0 { -1000 29 12 87.14} 100.0 0.0 0.0 {0.0 0.0 0.020375013} 10.837841 {0.0 0.0 0.0} -0.0016691721 0.09998653 0.0; frame 1.290; moveto -1.0 { -1000 29 12 87.14} 100.0 0.0 0.0 {0.0 0.0 0.020375013} 10.837841 {0.0 0.0 0.0} -0.0016691721 0.09998653 0.0; frame 1.291; moveto -1.0 { -1000 29 12 87.14} 100.0 0.0 0.0 {0.0 0.0 0.020375013} 10.837841 {0.0 0.0 0.0} -0.0016691721 0.09998653 0.0; frame 1.292; moveto -1.0 { -1000 29 12 87.14} 100.0 0.0 0.0 {0.0 0.0 0.020375013} 10.837841 {0.0 0.0 0.0} -0.0016691721 0.09998653 0.0; frame 1.293; moveto -1.0 { -1000 29 12 87.14} 100.0 0.0 0.0 {0.0 0.0 0.020375013} 10.837841 {0.0 0.0 0.0} -0.0016691721 0.09998653 0.0; frame 1.294; moveto -1.0 { -1000 29 12 87.14} 100.0 0.0 0.0 {0.0 0.0 0.020375013} 10.837841 {0.0 0.0 0.0} -0.0016691721 0.09998653 0.0; set fontScaling false;
}
function _setFrameState() {
- frame state;
- modelCount 310;
- first 1.1;
- last 1.310;
frame RANGE 1.1 1.310; animation DIRECTION +1; animation FPS 10; animation MODE ONCE 0.0 0.0; frame 1.281; animation OFF;
}
function _setPerspectiveState() {
set perspectiveModel 11; set scaleAngstromsPerInch 0.0; set perspectiveDepth true; set visualRange 5.0; set cameraDepth 3.0; boundbox corners {-6.4248195 -6.424252 -6.9993925} {6.4248195 6.424252 7.040143} # volume = 2317.9082; center {0.0 0.0 0.020375013}; moveto 0.0 { -277 673 685 148.94} 100.0 0.0 0.0 {0.0 0.0 0.020375013} 10.837841 {0.0 0.0 0.0} 4.531163E-4 0.10011922 0.0;; slab 100;depth 0; set spinX 0; set spinY 30; set spinZ 0; set spinFps 30; set navX 0; set navY 0; set navZ 0; set navFps 10; vibration ON;
}
function _setSelectionState() {
select ({0:31929}); set hideNotSelected false;
}
function _setState() {
initialize; set refreshing false; _setWindowState; _setFileState; _setVariableState; _setModelState; _setFrameState; _setPerspectiveState; _setSelectionState; set refreshing true; set antialiasDisplay false; set antialiasTranslucent true; set antialiasImages true;
}
_setState;
</script> <uploadedFileContents>PBE-DZP_Niporph_Nitropyridin_2zu1_coplanar-t.IR.pseudo.log</uploadedFileContents> </jmolApplet>
</jmol> Nitropy asymm Streckschwingung des NO2 bei xxxx Wellenzahlen