atomiccharges

Orca log

Table 383. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source Orca log
idatomiccharges
nameMulliken Atomic Population Analysis
pattern\s*-{10,}\s*$\s*MULLIKEN\sATOMIC\sCHARGES\s*
endPattern((?!-{10,}).)*$\s*
endPattern2~
endOffset1
repeat*
xml:baseatomiccharges.xml


Input. 

-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
   0 O :   -0.352546
   1 O :   -0.338177
   2 H :    0.181202
   3 H :    0.153731
   4 H :    0.156442
   5 H :    0.173788
   6 O :   -0.438569
   7 C :    0.096672
   8 C :   -0.007270
   9 C :   -0.049441
  10 H :    0.007249
  11 H :    0.012378
  12 H :    0.015108
  13 H :    0.028145
  14 H :    0.034518
  15 H :   -0.001598
  16 O :   -0.281057
  17 N :   -0.219891
  18 N :   -0.038276
  19 C :    0.017713
  20 C :   -0.148609
  21 C :    0.090160
  22 C :    0.132917
  23 C :   -0.041825
  24 C :    0.011202
  25 C :    0.005651
  26 C :    0.004627
  27 H :    0.043101
  28 H :    0.047589
  29 H :    0.030649
  30 H :    0.031734
  31 H :    0.066707
  32 H :    0.058984
  33 H :    0.011669
  34 H :    0.039520
  35 H :    0.050871
  36 H :    0.045359
  37 H :    0.040962
  38 H :    0.074987
  39 H :    0.137087
  40 H :    0.116541
Sum of atomic charges:   -0.0000000	

	

Output text. 

<comment class="example.output" id="atomiccharges">
		<module cmlx:templateRef="atomiccharges">
            <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
            <array dataType="xsd:integer" dictRef="cc:serial" size="41">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
            <array dataType="xsd:string" dictRef="cc:elementType" size="41">O O H H H H O C C C H H H H H H O N N C C C C C C C C H H H H H H H H H H H H H H</array>
            <array dataType="xsd:double" dictRef="x:charge" size="41">-0.352546 -0.338177 0.181202 0.153731 0.156442 0.173788 -0.438569 0.096672 -0.007270 -0.049441 0.007249 0.012378 0.015108 0.028145 0.034518 -0.001598 -0.281057 -0.219891 -0.038276 0.017713 -0.148609 0.090160 0.132917 -0.041825 0.011202 0.005651 0.004627 0.043101 0.047589 0.030649 0.031734 0.066707 0.058984 0.011669 0.039520 0.050871 0.045359 0.040962 0.074987 0.137087 0.116541</array>
         </module>
	</comment>