Time stamp: Thu Mar 11 08:55:57 2021
(2,2'-Bipyridine)-di-iodo-mercury(ii) (CUDWIH)
2289 (2,2'-Bipyridine)-di-iodo-mercury(ii) (CUDWIH)
(Previous) (18-Crown-6)-potassium bis(trifluoromethyl)-iodo-mercury (AQEPIV)
(Back) Elements:
Hg 1
I 2
N 2
C 10
H 8
(Z = 2)
(Periodic Table)
(Next) 18-crown-6-di-iodo-mercury(ii) (DENZUR01)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 9.50 9.02 9.47 77.11 60.40 98.43 656.18 3.090 102.8 calc'd using PM7
PM7: 9.64 9.07 9.45 76.85 63.66 98.59 690.88 2.935 19.2 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 10.08 7.89 10.66 80.57 50.77 96.61 621.03 3.265 -8.1 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 25 2021 @ 11:25:00 |
Feb 22 2021 @ 23:22:30
ARC file |
Feb 23 2021 @ 17:15:30 |
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
(2,2'-Bipyridine)-di-iodo-mercury(ii) (CUDWIH)
Hg -0.03969109 +1 -0.0739570 +1 -0.0255632 +1
I -7.92609571 +1 -3.0773353 +1 1.3740101 +1
I -4.70660834 +1 -6.4637825 +1 0.4389727 +1
N -6.33427348 +1 0.0196155 +1 -0.2393573 +1
N -7.17150598 +1 1.2318944 +1 2.0781344 +1
C -5.94210947 +1 -0.6176620 +1 -1.3597498 +1
H -6.56973039 +1 -1.4536042 +1 -1.7121435 +1
C -4.78007803 +1 -0.2566129 +1 -2.0563868 +1
H -4.49869658 +1 -0.7946986 +1 -2.9633254 +1
C -4.00715501 +1 0.7885913 +1 -1.5672476 +1
H -3.09845467 +1 1.1067935 +1 -2.0811742 +1
C -4.39799392 +1 1.4404967 +1 -0.3969771 +1
H -3.78554432 +1 2.2584472 +1 -0.0072260 +1
C -5.56614630 +1 1.0326675 +1 0.2545445 +1
C -6.01618154 +1 1.6832380 +1 1.5119023 +1
C -5.28387614 +1 2.7208984 +1 2.0938021 +1
H -4.33476527 +1 3.0481554 +1 1.6651908 +1
C -5.77013850 +1 3.3381934 +1 3.2473940 +1
H -5.20872614 +1 4.1552327 +1 3.7032018 +1
C -6.96490855 +1 2.8991288 +1 3.8005676 +1
H -7.37535758 +1 3.3592979 +1 4.6991609 +1
C -7.63788979 +1 1.8307252 +1 3.1907396 +1
H -8.57874949 +1 1.4451451 +1 3.6168629 +1
Hg -8.21171326 +1 -0.5273815 +1 1.0044631 +1
I -0.28333495 +1 2.4824086 +1 -0.3654154 +1
I 2.35660282 +1 -1.0553910 +1 0.0778989 +1
N -1.92298429 +1 -0.6066545 +1 1.2043264 +1
N -1.07857236 +1 -1.8300910 +1 -1.1051122 +1
C -2.31883296 +1 0.0376788 +1 2.3192044 +1
H -1.69839803 +1 0.8842407 +1 2.6616848 +1
C -3.47778526 +1 -0.3277937 +1 3.0183700 +1
H -3.76222995 +1 0.2151692 +1 3.9208414 +1
C -4.24482603 +1 -1.3806792 +1 2.5360326 +1
H -5.15225667 +1 -1.7000696 +1 3.0514727 +1
C -3.85055057 +1 -2.0366410 +1 1.3692584 +1
H -4.45618105 +1 -2.8608785 +1 0.9835902 +1
C -2.68460128 +1 -1.6268618 +1 0.7158612 +1
C -2.23415971 +1 -2.2810507 +1 -0.5394351 +1
C -2.96742915 +1 -3.3177195 +1 -1.1215800 +1
H -3.91821689 +1 -3.6431972 +1 -0.6952009 +1
C -2.48266823 +1 -3.9341330 +1 -2.2763157 +1
H -3.04399737 +1 -4.7509535 +1 -2.7341509 +1
C -1.28858076 +1 -3.4934108 +1 -2.8291310 +1
H -0.87802314 +1 -3.9505393 +1 -3.7283518 +1
C -0.61325382 +1 -2.4262925 +1 -2.2193183 +1
H 0.32840631 +1 -2.0406791 +1 -2.6455222 +1
Tv 5.88833703 +1 6.7707800 +1 3.5361641 +1
Tv 5.92678218 +1 -6.8497638 +1 -0.4487393 +1
Tv 6.62925417 +1 3.2762757 +1 -5.8800693 +1
Optimized PM6_D3H4 data set:
MERS=(1,1,1) RELSCF=1 CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
(2,2'-Bipyridine)-di-iodo-mercury(ii) (CUDWIH) (PM6-D3H4)
Hg 0.28703907 +1 0.1326609 +1 -0.2178689 +1
I -10.36043809 +1 -2.4407964 +1 1.4764162 +1
I -6.30659322 +1 -4.1366046 +1 0.9461671 +1
N -6.76126237 +1 -0.4099848 +1 -0.0829894 +1
N -7.45139147 +1 0.7640844 +1 2.2868442 +1
C -6.36883841 +1 -1.0965223 +1 -1.1916419 +1
H -7.05216195 +1 -1.9143854 +1 -1.5683419 +1
C -5.16754485 +1 -0.8153617 +1 -1.8737611 +1
H -4.89188304 +1 -1.4217738 +1 -2.7413474 +1
C -4.35015208 +1 0.2089950 +1 -1.4152757 +1
H -3.41219401 +1 0.4690740 +1 -1.9326155 +1
C -4.72435747 +1 0.9258258 +1 -0.2705685 +1
H -4.05652049 +1 1.7274536 +1 0.0893289 +1
C -5.91588498 +1 0.5968648 +1 0.3829406 +1
C -6.34871763 +1 1.3042833 +1 1.6256447 +1
C -5.68713733 +1 2.4413407 +1 2.0964340 +1
H -4.80658547 +1 2.8542141 +1 1.5874622 +1
C -6.16669528 +1 3.0786526 +1 3.2512297 +1
H -5.66633564 +1 3.9909285 +1 3.5944602 +1
C -7.25770289 +1 2.5470824 +1 3.9230014 +1
H -7.67667957 +1 3.0134076 +1 4.8147112 +1
C -7.87482774 +1 1.3832032 +1 3.4201101 +1
H -8.76030683 +1 0.9342923 +1 3.9778808 +1
Hg -8.48038161 +1 -0.7236537 +1 1.1807686 +1
I 2.15979691 +1 1.8578956 +1 -0.5225396 +1
I 2.48774061 +1 -3.0139922 +1 -0.3552236 +1
N -1.43608528 +1 -0.1812297 +1 1.0438809 +1
N -0.74162600 +1 -1.3571462 +1 -1.3240415 +1
C -1.83095181 +1 0.5041124 +1 2.1525265 +1
H -1.14831942 +1 1.3208091 +1 2.5318608 +1
C -3.03543497 +1 0.2242248 +1 2.8297067 +1
H -3.31279313 +1 0.8291603 +1 3.6978831 +1
C -3.85397982 +1 -0.7970754 +1 2.3668275 +1
H -4.79438069 +1 -1.0561484 +1 2.8799293 +1
C -3.47866008 +1 -1.5110075 +1 1.2209127 +1
H -4.14900887 +1 -2.3076355 +1 0.8542587 +1
C -2.28315053 +1 -1.1846815 +1 0.5736887 +1
C -1.84875419 +1 -1.8936741 +1 -0.6674985 +1
C -2.51176171 +1 -3.0288256 +1 -1.1403863 +1
H -3.39740110 +1 -3.4371241 +1 -0.6360278 +1
C -2.02897055 +1 -3.6705710 +1 -2.2916920 +1
H -2.52687282 +1 -4.5852456 +1 -2.6312934 +1
C -0.93415501 +1 -3.1427722 +1 -2.9595996 +1
H -0.51071113 +1 -3.6108401 +1 -3.8481991 +1
C -0.31679449 +1 -1.9794405 +1 -2.4551562 +1
H 0.56788812 +1 -1.5315039 +1 -3.0128468 +1
Tv 7.44905726 +1 6.1979444 +1 2.7654768 +1
Tv 4.36982087 +1 -6.5652137 +1 -0.3681021 +1
Tv 8.19427582 +1 3.6759896 +1 -5.7436449 +1