mayer

Table of Contents

mayercharges
bonds

Table 393. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source Orca log
idmayer
nameMayer Population Analysis
pattern\s*\*{10,}\s*$\s*\*\s*MAYER\sPOPULATION\sANALYSIS\s*\*\s*
endPattern\s*B\(.*$\s*
endOffset1
repeat*
xml:basemayer/mayertop.xml


Comment. 

                      *****************************
                      * MAYER POPULATION ANALYSIS *
                      *****************************

  NA   - Mulliken gross atomic population
  ZA   - Total nuclear charge
  QA   - Mulliken gross atomic charge
  VA   - Mayer's total valence
  BVA  - Mayer's bonded valence
  FA   - Mayer's free valence

  ATOM       NA         ZA         QA         VA         BVA        FA
  0 O      8.3525     8.0000    -0.3525     2.0614     2.0614    -0.0000
  1 O      8.3382     8.0000    -0.3382     2.0818     2.0818    -0.0000
  2 H      0.8188     1.0000     0.1812     1.0053     1.0053    -0.0000
  3 H      0.8463     1.0000     0.1537     1.0862     1.0862    -0.0000
  4 H      0.8436     1.0000     0.1564     1.0818     1.0818    -0.0000
  5 H      0.8262     1.0000     0.1738     1.0092     1.0092    -0.0000
  6 O      8.4386     8.0000    -0.4386     2.0887     2.0887    -0.0000
  7 C      5.9033     6.0000     0.0967     4.1112     4.1112    -0.0000
  8 C      6.0073     6.0000    -0.0073     4.0178     4.0178    -0.0000
  9 C      6.0494     6.0000    -0.0494     4.0104     4.0104    -0.0000
 10 H      0.9928     1.0000     0.0072     0.9727     0.9727    -0.0000
 11 H      0.9876     1.0000     0.0124     0.9993     0.9993    -0.0000
 12 H      0.9849     1.0000     0.0151     1.0076     1.0076    -0.0000
 13 H      0.9719     1.0000     0.0281     0.9921     0.9921    -0.0000
 14 H      0.9655     1.0000     0.0345     0.9834     0.9834     0.0000
 15 H      1.0016     1.0000    -0.0016     1.0579     1.0579    -0.0000
 16 O      8.2811     8.0000    -0.2811     2.2519     2.2519    -0.0000
 17 N      7.2199     7.0000    -0.2199     3.4766     3.4766    -0.0000
 18 N      7.0383     7.0000    -0.0383     3.3061     3.3061    -0.0000
 19 C      5.9823     6.0000     0.0177     3.9570     3.9570    -0.0000
 20 C      6.1486     6.0000    -0.1486     3.9691     3.9691    -0.0000
 21 C      5.9098     6.0000     0.0902     3.9375     3.9375    -0.0000
 22 C      5.8671     6.0000     0.1329     3.8708     3.8708    -0.0000
 23 C      6.0418     6.0000    -0.0418     4.1091     4.1091    -0.0000
 24 C      5.9888     6.0000     0.0112     4.0715     4.0715    -0.0000
 25 C      5.9943     6.0000     0.0057     3.8344     3.8344    -0.0000
 26 C      5.9954     6.0000     0.0046     4.4228     4.4228    -0.0000
 27 H      0.9569     1.0000     0.0431     0.9976     0.9976    -0.0000
 28 H      0.9524     1.0000     0.0476     0.9843     0.9843    -0.0000
 29 H      0.9694     1.0000     0.0306     0.9981     0.9981     0.0000
 30 H      0.9683     1.0000     0.0317     1.0205     1.0205    -0.0000
 31 H      0.9333     1.0000     0.0667     1.0034     1.0034    -0.0000
 32 H      0.9410     1.0000     0.0590     0.9841     0.9841    -0.0000
 33 H      0.9883     1.0000     0.0117     1.1294     1.1294    -0.0000
 34 H      0.9605     1.0000     0.0395     0.9849     0.9849    -0.0000
 35 H      0.9491     1.0000     0.0509     0.9814     0.9814    -0.0000
 36 H      0.9546     1.0000     0.0454     0.9771     0.9771    -0.0000
 37 H      0.9590     1.0000     0.0410     1.0101     1.0101    -0.0000
 38 H      0.9250     1.0000     0.0750     0.9930     0.9930    -0.0000
 39 H      0.8629     1.0000     0.1371     1.0500     1.0500    -0.0000
 40 H      0.8835     1.0000     0.1165     1.1064     1.1064    -0.0000

  Mayer bond orders larger than 0.1
B(  0-O ,  2-H ) :   0.9898 B(  0-O ,  3-H ) :   0.9071 B(  1-O ,  4-H ) :   0.8801 
B(  1-O ,  5-H ) :   0.9839 B(  1-O , 33-H ) :   0.1848 B(  3-H ,  6-O ) :   0.1409 
B(  4-H ,  6-O ) :   0.1800 B(  6-O ,  7-C ) :   1.3907 B(  6-O , 40-H ) :   0.1566 
B(  7-C ,  8-C ) :   1.0247 B(  7-C , 10-H ) :   0.8911 B(  7-C , 20-C ) :   0.5980 
B(  8-C ,  9-C ) :   1.1090 B(  8-C , 11-H ) :   0.9202 B(  8-C , 12-H ) :   0.9273 
B(  9-C , 13-H ) :   0.9649 B(  9-C , 14-H ) :   0.9589 B(  9-C , 15-H ) :   0.9474 
B( 16-O , 18-N ) :   0.1147 B( 16-O , 26-C ) :   2.0236 B( 17-N , 21-C ) :   1.4568 
B( 17-N , 22-C ) :   0.9096 B( 17-N , 25-C ) :   0.9178 B( 18-N , 26-C ) :   1.3955 
B( 18-N , 39-H ) :   0.9143 B( 18-N , 40-H ) :   0.8496 B( 19-C , 20-C ) :   1.0614 
B( 19-C , 27-H ) :   0.9549 B( 19-C , 28-H ) :   0.9496 B( 19-C , 29-H ) :   0.9517 
B( 20-C , 21-C ) :   1.2532 B( 20-C , 30-H ) :   0.9059 B( 21-C , 31-H ) :   0.9486 
B( 22-C , 23-C ) :   1.0878 B( 22-C , 32-H ) :   0.9320 B( 22-C , 33-H ) :   0.8878 
B( 23-C , 24-C ) :   1.0882 B( 23-C , 34-H ) :   0.9322 B( 23-C , 35-H ) :   0.9356 
B( 24-C , 25-C ) :   1.0522 B( 24-C , 36-H ) :   0.9353 B( 24-C , 37-H ) :   0.9328 
B( 25-C , 26-C ) :   0.8818 B( 25-C , 38-H ) :   0.8971 

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