Time stamp: Thu Mar 11 08:55:57 2021 Biquanidinium hexachloro-copper(ii) dihydrate (FOWCUP)

1063 Biquanidinium hexachloro-copper(ii) dihydrate (FOWCUP)

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(Back)          Elements: Cu 1 Cl 6 N 10 H 22 C 4 O 2     (Periodic Table)
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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     8.35   8.44   7.50  79.25  71.14  99.91    475.36  1.811          203.9 calc'd using PM7
                                       PM7:     7.97   7.81   7.54  83.90  64.85 100.87    407.90  2.111         -445.1 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     8.21   7.67   7.81  86.00  67.94 101.97    439.87  1.958         -332.8 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 25 2021 @ 13:06:12 Feb 23 2021 @ 07:12:41 ARC file Feb 24 2021 @ 05:18:32
 For X-Ray structure, contact the CCDC: http://www.ccdc.cam.ac.uk/

  Optimized PM7 data set:
 MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Biquanidinium hexachloro-copper(ii) dihydrate (FOWCUP)

 Cu    -0.07172575 +1    0.0201258 +1   -0.4016885 +1
 Cl    -2.47473956 +1   -0.2896613 +1    0.1490129 +1
 Cl    -0.26946342 +1    2.3398434 +1    0.0252832 +1
 Cl    -0.50170554 +1    0.5732939 +1   -2.7344588 +1
 Cl     2.38122811 +1    0.3446980 +1   -0.9294954 +1
 Cl     0.18657566 +1   -2.3038128 +1   -0.7614148 +1
 Cl     0.36011564 +1   -0.5663553 +1    1.9074796 +1
  N    -2.81108431 +1    3.2454753 +1    4.2807156 +1
  H    -2.45454651 +1    3.9188499 +1    4.9509661 +1
  H    -3.72860055 +1    2.8552391 +1    4.4958746 +1
  N    -2.53627615 +1    1.7663786 +1    2.4599900 +1
  H    -2.01195301 +1    1.5130365 +1    1.6225290 +1
  H    -3.21841237 +1    1.0872312 +1    2.7910563 +1
  C    -2.06240948 +1    2.7347822 +1    3.2913262 +1
  N    -0.76173748 +1    3.2042159 +1    3.0248323 +1
  H    -0.39002028 +1    2.9687475 +1    2.0603277 +1
  C    -0.26121917 +1    4.4177412 +1    3.5578445 +1
  N     0.35080469 +1    5.2382371 +1    2.6805238 +1
  H     0.77238510 +1    6.1148764 +1    2.9729686 +1
  H     0.17988731 +1    5.1428368 +1    1.6773490 +1
  N    -0.22207061 +1    4.6305053 +1    4.8873302 +1
  H     0.03287613 +1    5.5444942 +1    5.2553013 +1
  H    -0.27915746 +1    3.8681268 +1    5.5611567 +1
  N    -0.24526862 +1    3.6225303 +1   -3.4525351 +1
  H    -0.57218910 +1    2.9454155 +1   -4.1265336 +1
  H     0.61706049 +1    4.1118084 +1   -3.7128945 +1
  N    -0.61969932 +1    5.0966608 +1   -1.6522178 +1
  H    -1.15105749 +1    5.3389522 +1   -0.8176261 +1
  H     0.07815031 +1    5.7709318 +1   -1.9585255 +1
  C    -1.02691576 +1    4.0894046 +1   -2.4606580 +1
  N    -2.28085229 +1    3.5259782 +1   -2.1546856 +1
  H    -2.59225409 +1    3.6524357 +1   -1.1436050 +1
  C    -2.76964204 +1    2.3521735 +1   -2.7709627 +1
  N    -3.38233831 +1    1.4566670 +1   -1.9849476 +1
  H    -3.81325099 +1    0.6111951 +1   -2.3598511 +1
  H    -3.39884915 +1    1.5555118 +1   -0.9664744 +1
  N    -2.74342932 +1    2.2235057 +1   -4.1245519 +1
  H    -3.06008909 +1    1.3531655 +1   -4.5478301 +1
  H    -2.76473325 +1    3.0468360 +1   -4.7278011 +1
  O    -4.92023909 +1    2.1728132 +1    0.3485906 +1
  H    -4.27233846 +1    1.8944632 +1    1.0004087 +1
  H    -5.67475202 +1    1.5804409 +1    0.4227706 +1
  O    -5.09049719 +1   -1.8104138 +1   -0.8754486 +1
  H    -5.86058432 +1   -1.4550605 +1   -1.3282439 +1
  H    -4.57953075 +1   -1.0561075 +1   -0.5580061 +1
 Tv     4.91387968 +1   -0.1935306 +1   -6.2713003 +1 
 Tv     5.12494020 +1   -0.1045415 +1    5.8900446 +1 
 Tv     2.90604777 +1   -6.7756170 +1   -1.5865705 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 Biquanidinium hexachloro-copper(ii) dihydrate (FOWCUP) (PM6-D3H4)

 Cu    -0.42891866 +1   -0.3039155 +1   -0.5302011 +1
 Cl    -3.01668248 +1   -0.4315637 +1   -0.0371471 +1
 Cl    -0.41903357 +1    1.9457956 +1   -0.1350680 +1
 Cl    -0.72157415 +1    0.3330734 +1   -2.7467059 +1
 Cl     2.14308312 +1   -0.1779440 +1   -1.0539457 +1
 Cl    -0.44361437 +1   -2.5746740 +1   -0.9153073 +1
 Cl    -0.15555623 +1   -0.9416139 +1    1.6875577 +1
  N    -2.96708920 +1    3.1616312 +1    4.3442220 +1
  H    -2.67809215 +1    4.0407186 +1    4.8449128 +1
  H    -3.76325343 +1    2.6172648 +1    4.7460970 +1
  N    -2.73021554 +1    1.6296214 +1    2.5313672 +1
  H    -2.10414114 +1    1.1845394 +1    1.8291115 +1
  H    -3.52115730 +1    1.0593319 +1    2.8913218 +1
  C    -2.26215672 +1    2.6658059 +1    3.3013796 +1
  N    -1.01856774 +1    3.2276739 +1    2.8717273 +1
  H    -0.86914479 +1    3.1773218 +1    1.8246738 +1
  C    -0.36926861 +1    4.3397796 +1    3.5066709 +1
  N     0.27232263 +1    5.2165566 +1    2.6730159 +1
  H     0.76453067 +1    6.0337086 +1    3.0824513 +1
  H    -0.13884969 +1    5.3855971 +1    1.7157279 +1
  N    -0.23146035 +1    4.3555457 +1    4.8571396 +1
  H     0.21469470 +1    5.1765204 +1    5.3161986 +1
  H    -0.35276786 +1    3.4883700 +1    5.4371408 +1
  N     0.01668530 +1    3.6868900 +1   -3.7424132 +1
  H    -0.24732566 +1    2.8122358 +1   -4.2513896 +1
  H     0.82244561 +1    4.2386914 +1   -4.1180940 +1
  N    -0.28027857 +1    5.2224803 +1   -1.9433935 +1
  H    -0.91885832 +1    5.6544293 +1   -1.2420239 +1
  H     0.51890237 +1    5.7964909 +1   -2.2715896 +1
  C    -0.71899834 +1    4.1804446 +1   -2.7169644 +1
  N    -1.96524897 +1    3.6046432 +1   -2.3117805 +1
  H    -2.13495754 +1    3.6463254 +1   -1.2642657 +1
  C    -2.60595760 +1    2.5054038 +1   -2.9716223 +1
  N    -3.27159226 +1    1.6265545 +1   -2.1597463 +1
  H    -3.79360659 +1    0.8382291 +1   -2.5875143 +1
  H    -2.87674707 +1    1.4352182 +1   -1.2056412 +1
  N    -2.70861490 +1    2.4908623 +1   -4.3259393 +1
  H    -3.16676390 +1    1.6834536 +1   -4.7979317 +1
  H    -2.56347409 +1    3.3621893 +1   -4.9008668 +1
  O    -5.26231740 +1    2.3896797 +1    0.3895517 +1
  H    -4.46050547 +1    1.8429630 +1    0.4997214 +1
  H    -6.04578842 +1    1.8295997 +1    0.1681233 +1
  O    -5.35195576 +1   -2.0579652 +1   -1.1127578 +1
  H    -6.11567846 +1   -1.4535276 +1   -1.1500759 +1
  H    -4.51335236 +1   -1.5651704 +1   -0.8453273 +1
 Tv     5.22470767 +1   -0.4063475 +1   -6.3265858 +1 
 Tv     4.73652900 +1   -0.4990573 +1    6.0087840 +1 
 Tv     2.11877469 +1   -7.3443856 +1   -1.5849480 +1