From owner-chemistry@ccl.net Fri May  7 09:57:00 2010
From: "rocky walden rocky.walden19{}gmail.com" <owner-chemistry,,server.ccl.net>
To: CCL
Subject: CCL: Needed help in interpretation of the results.
Message-Id: <-41811-100507063155-26636-aaExAbdRXqbgz6nLhhoCwQ,,server.ccl.net>
X-Original-From: rocky walden <rocky.walden19 a gmail.com>
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Date: Fri, 7 May 2010 14:56:14 +0530
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Sent to CCL by: rocky walden [rocky.walden19%gmail.com]
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Hii CCL readers,

  I am using Turbomole, i have performed a calculation on carboxylic acid, I
used Restricted Hartree-fock method and convergence factor used is 10-7,
asked the application to calculate the NMR shielding.

  The job was successful it gave me an output file, its a human readable
file but i am unable to interpret its results.
i am here with pasting the results, if any one can help me in interpreting
the results, can explain me briefly what are those values, i will be much
thankful.


$nmr rhf shielding constants
#   NO. TYPE   MULT.     ISOTROPIC        ANISOTROPIC  dD/dB-CONTRIBUTION
     1   o      1      161.66655533      249.88593341     -233.44145446
     2   c      1       36.06703273      169.33675006     -212.86538167
     3   o      1      -85.83832058      624.85981932     -480.92857026
     4   h      1       27.03601664       10.65610582       -2.21326829
     5   h      1       24.99107514        4.78581852       -2.99780226
$end

your help will be much appreciated.


Thanks
Rocky

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Hii CCL readers,<br><br>=A0 I am using Turbomole, i have performed a calcul=
ation on carboxylic acid, I used Restricted Hartree-fock method and converg=
ence factor used is 10-7, asked the application to calculate the NMR shield=
ing.<br>
<br>=A0 The job was successful it gave me an output file, its a human reada=
ble file but i am unable to interpret its results.<br>i am here with pastin=
g the results, if any one can help me in interpreting the results, can expl=
ain me briefly what are those values, i will be much thankful.<br>
<br><br>$nmr rhf shielding constants<br>#=A0=A0 NO. TYPE=A0=A0 MULT.=A0=A0=
=A0=A0 ISOTROPIC=A0=A0=A0=A0=A0=A0=A0 ANISOTROPIC=A0 dD/dB-CONTRIBUTION<br>=
=A0=A0=A0=A0 1=A0=A0 o=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0 161.66655533=A0=A0=
=A0=A0=A0 249.88593341=A0=A0=A0=A0 -233.44145446<br>=A0=A0=A0=A0 2=A0=A0 c=
=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=A0 36.06703273=A0=A0=A0=A0=A0 169.33675006=
=A0=A0=A0=A0 -212.86538167<br>
=A0=A0=A0=A0 3=A0=A0 o=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0 -85.83832058=A0=A0=
=A0=A0=A0 624.85981932=A0=A0=A0=A0 -480.92857026<br>=A0=A0=A0=A0 4=A0=A0 h=
=A0=A0=A0=A0=A0 1=A0=A0=A0=A0=A0=A0 27.03601664=A0=A0=A0=A0=A0=A0 10.656105=
82=A0=A0=A0=A0=A0=A0 -2.21326829<br>=A0=A0=A0=A0 5=A0=A0 h=A0=A0=A0=A0=A0 1=
=A0=A0=A0=A0=A0=A0 24.99107514=A0=A0=A0=A0=A0=A0=A0 4.78581852=A0=A0=A0=A0=
=A0=A0 -2.99780226<br>
$end<br><br>your help will be much appreciated.<br><br><br>Thanks <br>Rocky=
<br><br>

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