Alis Twist manuelle Konformationssuche: Unterschied zwischen den Versionen

Aus Hergipedia
Zur Navigation springen Zur Suche springen
(Die Seite wurde neu angelegt: „Berechnungen auf BH&HLYP/6-31G* (TOPTEN) lognumber E(kcal/mol) Erel(kcal/mol) Lk Wr Tw 7575 -1931424.86 0 -1 0.107806...“)
 
Keine Bearbeitungszusammenfassung
 
(16 dazwischenliegende Versionen desselben Benutzers werden nicht angezeigt)
Zeile 1: Zeile 1:
Berechnungen auf BH&HLYP/6-31G* (TOPTEN)
Berechnungen auf BH&HLYP/6-31G* (TOPTEN)
'''1''' und '''4''' Optimierungen von Alis Röntgenstrukturanalysen aus Benzol.
'''7575''' ist das Enantiomer der optimierten Struktur aus DMF (aus den zwei Röntgenstrukturanalysen wurde eine Struktur).
Tripletwist '''10313''' ist auch dabei mit einer relativen Energie von 0.69 kcal/mol.


  lognumber E(kcal/mol) Erel(kcal/mol) Lk        Wr              Tw
  lognumber E(kcal/mol) Erel(kcal/mol) Lk        Wr              Tw   Tmax
  7575         -1931424.86 0 -1        0.107806        -1.10781
  7575         -1931424.86 0 -1        0.107806        -1.10781 82.8
  5141         -1931424.806 0.0538 -2        0.148589        -2.14859
  5141         -1931424.806 0.0538 -2        0.148589        -2.14859       82.7
  4         -1931424.7 0.16 -1   0.134586   -1.13459
  4         -1931424.7 0.1600 -1   0.134586   -1.13459       84.4
  9529         -1931424.486 0.374 0        0.0860906      -0.0860906
  9529         -1931424.486 0.3740 0        0.0860906      -0.0860906     83.7
  5144           -1931424.44 0.4197 0      -0.0134609        0.0134609
  5144           -1931424.44 0.4197 0      -0.0134609        0.0134609 89.8
  10313           -1931424.169 0.6905 -3        0.249364        -3.24936
  10313           -1931424.169 0.6905 -3        0.249364        -3.24936 84.9
  8611           -1931424.088 0.7713 -2        0.217682        -2.21768
  8611           -1931424.088 0.7713 -2        0.217682        -2.21768 86.8
  10044           -1931423.861 0.999 -1      0.0611732        -1.06117
  10044           -1931423.861 0.9990 -1      0.0611732        -1.06117 89.4
  3866           -1931423.82 1.0398   0 -0.0804032   0.0804032
  3866           -1931423.82 1.0398   0 -0.0804032   0.0804032     88.1
  1           -1931423.812 1.0475 -2   0.222515   -2.22252
  1           -1931423.812 1.0475 -2   0.222515   -2.22252     84.0
 
 
{| border=1 cellpadding=5
| align="center" style="background:#f0f0f0;"|'''Struktur'''
| align="center" style="background:#f0f0f0;"|'''Jmol-Ansicht'''
| align="center" style="background:#f0f0f0;"|'''Dateilink'''
|-
| Alistwist 7575 Lk -1
  || <jmol>
  <jmolAppletButton>
    <name>Alistwist 7575</name>
    <uploadedFileContents>parent.system.bh.7575.xyz</uploadedFileContents>
    <text>3D-Popup</text>
    <script>spacefill off; zoom 120; spin on;</script>
  </jmolAppletButton>
</jmol>
  || [[Datei:parent.system.bh.7575.xyz]]
|-
| Alistwist 5141 Lk -2
  || <jmol>
  <jmolAppletButton>
    <name>Alistwist 5141</name>
    <uploadedFileContents>parent.system.bh.5141.xyz</uploadedFileContents>
    <text>3D-Popup</text>
    <script>spacefill off; zoom 120; spin on;</script>
  </jmolAppletButton>
</jmol>
  || [[Datei:parent.system.bh.5141.xyz]]
|-
| Alistwist 4 Lk -1
  || <jmol>
  <jmolAppletButton>
    <name>Alistwist 4</name>
    <uploadedFileContents>parent_system.bh.4.xyz</uploadedFileContents>
    <text>3D-Popup</text>
    <script>spacefill off; zoom 120; spin on;</script>
  </jmolAppletButton>
</jmol>
  || [[Datei:parent_system.bh.4.xyz]]
|-
| Alistwist 9529 Lk 0
  || <jmol>
  <jmolAppletButton>
    <name>Alistwist 9529</name>
    <uploadedFileContents>parent_system.bh.9529.xyz</uploadedFileContents>
    <text>3D-Popup</text>
    <script>spacefill off; zoom 120; spin on;</script>
  </jmolAppletButton>
</jmol>
  || [[Datei:parent_system.bh.9529.xyz]]
|-
| Alistwist 5144 Lk 0
  || <jmol>
  <jmolAppletButton>
    <name>Alistwist 5144</name>
    <uploadedFileContents>parent_system.bh.5144.xyz</uploadedFileContents>
    <text>3D-Popup</text>
    <script>spacefill off; zoom 120; spin on;</script>
  </jmolAppletButton>
</jmol>
  || [[Datei:parent_system.bh.5144.xyz]]
|-
| Alistwist 10313 Lk -3
  || <jmol>
  <jmolAppletButton>
    <name>Alistwist 10313</name>
    <uploadedFileContents>parent_system.bh.10313.xyz</uploadedFileContents>
    <text>3D-Popup</text>
    <script>spacefill off; zoom 120; spin on;</script>
  </jmolAppletButton>
</jmol>
  || [[Datei:parent_system.bh.10313.xyz]]
|-
| Alistwist 8611 Lk -2
  || <jmol>
  <jmolAppletButton>
    <name>Alistwist 8611</name>
    <uploadedFileContents>parent_system.bh.8611.xyz</uploadedFileContents>
    <text>3D-Popup</text>
    <script>spacefill off; zoom 120; spin on;</script>
  </jmolAppletButton>
</jmol>
  || [[Datei:parent_system.bh.8611.xyz]]
|-
| Alistwist 10044 Lk -1
  || <jmol>
  <jmolAppletButton>
    <name>Alistwist 10044</name>
    <uploadedFileContents>parent_system.bh.10044.xyz</uploadedFileContents>
    <text>3D-Popup</text>
    <script>spacefill off; zoom 120; spin on;</script>
  </jmolAppletButton>
</jmol>
  || [[Datei:parent_system.bh.10044.xyz]]
|-
| Alistwist 3866 Lk 0
  || <jmol>
  <jmolAppletButton>
    <name>Alistwist 3866</name>
    <uploadedFileContents>parent_system.bh.3866.xyz</uploadedFileContents>
    <text>3D-Popup</text>
    <script>spacefill off; zoom 120; spin on;</script>
  </jmolAppletButton>
</jmol>
  || [[Datei:parent_system.bh.3866.xyz]]
|-
| Alistwist 1 Lk -2
  || <jmol>
  <jmolAppletButton>
    <name>Alistwist 1</name>
    <uploadedFileContents>parent_system.bh.1.xyz</uploadedFileContents>
    <text>3D-Popup</text>
    <script>spacefill off; zoom 120; spin on;</script>
  </jmolAppletButton>
</jmol>
  || [[Datei:parent_system.bh.1.xyz]]
|}

Aktuelle Version vom 3. Juni 2009, 08:30 Uhr

Berechnungen auf BH&HLYP/6-31G* (TOPTEN) 1 und 4 Optimierungen von Alis Röntgenstrukturanalysen aus Benzol. 7575 ist das Enantiomer der optimierten Struktur aus DMF (aus den zwei Röntgenstrukturanalysen wurde eine Struktur). Tripletwist 10313 ist auch dabei mit einer relativen Energie von 0.69 kcal/mol. 

lognumber	E(kcal/mol)	Erel(kcal/mol)	Lk         Wr               Tw		  Tmax	
7575	         -1931424.86	0		-1        0.107806        -1.10781	 82.8	
5141	         -1931424.806	0.0538		-2        0.148589        -2.14859       82.7
4	         -1931424.7	0.1600		-1	  0.134586	  -1.13459       84.4
9529	         -1931424.486	0.3740		 0        0.0860906       -0.0860906     83.7		
5144	          -1931424.44	0.4197		 0      -0.0134609         0.0134609	 89.8
10313	          -1931424.169	0.6905		-3        0.249364         -3.24936	 84.9	
8611	          -1931424.088	0.7713		 -2        0.217682        -2.21768	 86.8
10044	          -1931423.861	0.9990		 -1       0.0611732        -1.06117	 89.4
3866	           -1931423.82	1.0398		  0	 -0.0804032	   0.0804032     88.1
1	          -1931423.812	1.0475		 -2	  0.222515	   -2.22252      84.0


Struktur Jmol-Ansicht Dateilink
Alistwist 7575 Lk -1 <jmol> 
 <jmolAppletButton>
   <name>Alistwist 7575</name>
   <uploadedFileContents>parent.system.bh.7575.xyz</uploadedFileContents>
   <text>3D-Popup</text>
   <script>spacefill off; zoom 120; spin on;</script>
 </jmolAppletButton>

</jmol>

Datei:Parent.system.bh.7575.xyz
Alistwist 5141 Lk -2 <jmol> 
 <jmolAppletButton>
   <name>Alistwist 5141</name>
   <uploadedFileContents>parent.system.bh.5141.xyz</uploadedFileContents>
   <text>3D-Popup</text>
   <script>spacefill off; zoom 120; spin on;</script>
 </jmolAppletButton>

</jmol>

Datei:Parent.system.bh.5141.xyz
Alistwist 4 Lk -1 <jmol> 
 <jmolAppletButton>
   <name>Alistwist 4</name>
   <uploadedFileContents>parent_system.bh.4.xyz</uploadedFileContents>
   <text>3D-Popup</text>
   <script>spacefill off; zoom 120; spin on;</script>
 </jmolAppletButton>

</jmol>

Datei:Parent system.bh.4.xyz
Alistwist 9529 Lk 0 <jmol> 
 <jmolAppletButton>
   <name>Alistwist 9529</name>
   <uploadedFileContents>parent_system.bh.9529.xyz</uploadedFileContents>
   <text>3D-Popup</text>
   <script>spacefill off; zoom 120; spin on;</script>
 </jmolAppletButton>

</jmol>

Datei:Parent system.bh.9529.xyz
Alistwist 5144 Lk 0 <jmol> 
 <jmolAppletButton>
   <name>Alistwist 5144</name>
   <uploadedFileContents>parent_system.bh.5144.xyz</uploadedFileContents>
   <text>3D-Popup</text>
   <script>spacefill off; zoom 120; spin on;</script>
 </jmolAppletButton>

</jmol>

Datei:Parent system.bh.5144.xyz
Alistwist 10313 Lk -3 <jmol> 
 <jmolAppletButton>
   <name>Alistwist 10313</name>
   <uploadedFileContents>parent_system.bh.10313.xyz</uploadedFileContents>
   <text>3D-Popup</text>
   <script>spacefill off; zoom 120; spin on;</script>
 </jmolAppletButton>

</jmol>

Datei:Parent system.bh.10313.xyz
Alistwist 8611 Lk -2 <jmol> 
 <jmolAppletButton>
   <name>Alistwist 8611</name>
   <uploadedFileContents>parent_system.bh.8611.xyz</uploadedFileContents>
   <text>3D-Popup</text>
   <script>spacefill off; zoom 120; spin on;</script>
 </jmolAppletButton>

</jmol>

Datei:Parent system.bh.8611.xyz
Alistwist 10044 Lk -1 <jmol> 
 <jmolAppletButton>
   <name>Alistwist 10044</name>
   <uploadedFileContents>parent_system.bh.10044.xyz</uploadedFileContents>
   <text>3D-Popup</text>
   <script>spacefill off; zoom 120; spin on;</script>
 </jmolAppletButton>

</jmol>

Datei:Parent system.bh.10044.xyz
Alistwist 3866 Lk 0 <jmol> 
 <jmolAppletButton>
   <name>Alistwist 3866</name>
   <uploadedFileContents>parent_system.bh.3866.xyz</uploadedFileContents>
   <text>3D-Popup</text>
   <script>spacefill off; zoom 120; spin on;</script>
 </jmolAppletButton>

</jmol>

Datei:Parent system.bh.3866.xyz
Alistwist 1 Lk -2 <jmol> 
 <jmolAppletButton>
   <name>Alistwist 1</name>
   <uploadedFileContents>parent_system.bh.1.xyz</uploadedFileContents>
   <text>3D-Popup</text>
   <script>spacefill off; zoom 120; spin on;</script>
 </jmolAppletButton>

</jmol>

Datei:Parent system.bh.1.xyz
Abgerufen von „http:///mediawiki/index.php?title=Alis_Twist_manuelle_Konformationssuche&oldid=3237“