Time stamp: Thu Mar 11 08:55:57 2021
Biquanidinium hexachloro-copper(ii) dihydrate (FOWCUP)
1063 Biquanidinium hexachloro-copper(ii) dihydrate (FOWCUP)
(Previous) bis(beta-Alaninium) tetrachloro-copper(ii) (BEHXIV)
(Back) Elements:
Cu 1
Cl 6
N 10
H 22
C 4
O 2
(Periodic Table)
(Next) (15-Crown-5)-diaqua-cobalt tetrachloro-copper(ii) (JUSGAF)
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