dipole

Orca log

Table 403. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source Orca log
iddipole
nameDipole moment
pattern\s*-+\s*$\s*DIPOLE\sMOMENT\s*$\s*-+\s*
endPattern\s*Magnitude.*$\s*
endPattern2~
endOffset1
repeat*
xml:basedipole.xml


Input. 

-------------
DIPOLE MOMENT
-------------
                                X             Y             Z
Electronic contribution:     -2.73052      -4.20537       0.24659
Nuclear contribution   :      3.48724       4.50131      -0.28886
                        -----------------------------------------
Total Dipole Moment    :      0.75672       0.29593      -0.04226
                        -----------------------------------------
Magnitude (a.u.)       :      0.81363
Magnitude (Debye)      :      2.06808

	

Output text. 

<comment class="example.output" id="dipole">
	    <module cmlx:templateRef="dipole">
	      <array dataType="xsd:double" dictRef="cc:dipole" size="9">3.48724 -2.73052 0.75672 4.50131 -4.20537 0.29593 -0.28886 0.24659 -0.04226</array>
	      <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.81363</scalar>
	      <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.06808</scalar>
	   </module>	
	</comment>