Time stamp: Thu Mar 11 08:55:57 2021
Aminoguanidinium hexa-bromo-copper(ii) (TIVJEN)
1257 Aminoguanidinium hexa-bromo-copper(ii) (TIVJEN)
(Previous) Hexabromobenzene (HBRBEN02)
(Back) Elements:
Cu 1
Br 6
N 8
C 2
H 16
(Periodic Table)
(Next) Bis(1,4-Diazoniabicyclo(2.2.2)octane) bis(1-aza-4-azoniabicyclo(2.2.2)octane) tetrakis(tribromide) dibromide (DAHGUO)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 7.77 7.27 8.13 83.83 83.35 115.36 406.12 2.842 230.6 calc'd using PM7
PM7: 8.06 7.69 7.84 84.67 88.58 123.95 399.81 2.887 -145.2 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 6.33 7.26 6.43 82.72 85.07 115.02 262.48 4.398 -331.7 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 25 2021 @ 12:28:59 |
Feb 23 2021 @ 02:07:33
ARC file |
Feb 23 2021 @ 21:58:25 |
For X-Ray structure, contact the CCDC: http://www.ccdc.cam.ac.uk/
Optimized PM7 data set:
MERS=(1,1,1) MS=0.5 UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Aminoguanidinium hexa-bromo-copper(ii) (TIVJEN)
Cu -0.13177631 +1 -0.2715895 +1 0.1076858 +1
Br 1.20814434 +1 -2.0930861 +1 1.4070800 +1
Br -1.23630207 +1 0.6214260 +1 2.2991981 +1
Br 1.73156315 +1 1.5053741 +1 0.4832589 +1
Br -1.47988236 +1 1.5537952 +1 -1.1821599 +1
Br 0.98136620 +1 -1.1885905 +1 -2.0759220 +1
Br -1.99364932 +1 -2.0480971 +1 -0.2852272 +1
N -3.60797598 +1 0.9970346 +1 5.1580490 +1
N -3.07467914 +1 -0.9179571 +1 6.4114594 +1
C -3.98263028 +1 -0.1139131 +1 5.8199497 +1
N -5.30735868 +1 -0.6487684 +1 5.8017836 +1
N -6.38257569 +1 0.1655500 +1 5.2907789 +1
H -4.22435865 +1 1.5543408 +1 4.5871019 +1
H -2.62704537 +1 1.2715998 +1 5.1084217 +1
H -3.32606508 +1 -1.6299747 +1 7.0915683 +1
H -2.07793950 +1 -0.7709452 +1 6.2807525 +1
H -5.58921233 +1 -1.0847005 +1 6.7160084 +1
H -7.25648531 +1 -0.4222244 +1 5.3759740 +1
H -6.20412572 +1 0.3550954 +1 4.2768650 +1
H -6.52814182 +1 1.0580056 +1 5.8271133 +1
N -2.92364680 +1 -3.9145970 +1 4.2735104 +1
N -3.46592273 +1 -1.9963013 +1 3.0339492 +1
C -2.55377410 +1 -2.8012391 +1 3.6162821 +1
N -1.22808565 +1 -2.2682024 +1 3.6196770 +1
N -0.15442375 +1 -3.0604012 +1 4.1700164 +1
H -2.29002985 +1 -4.4977969 +1 4.8019016 +1
H -3.90315245 +1 -4.1835828 +1 4.3466648 +1
H -3.21358941 +1 -1.2734776 +1 2.3649543 +1
H -4.46196237 +1 -2.1424861 +1 3.1680958 +1
H -0.94526529 +1 -1.8769798 +1 2.6839096 +1
H 0.69990600 +1 -2.4393925 +1 4.1196677 +1
H -0.36442025 +1 -3.2629404 +1 5.1752223 +1
H 0.04339448 +1 -3.9382036 +1 3.6299558 +1
Tv -1.31768439 +1 0.8360798 +1 -7.9113743 +1
Tv 0.42586757 +1 5.8865330 +1 4.9275832 +1
Tv 7.58660241 +1 1.4939173 +1 -1.3036435 +1
Optimized PM6_D3H4 data set:
MERS=(1,1,1) MS=0.5 UHF CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Aminoguanidinium hexa-bromo-copper(ii) (TIVJEN) (PM6-D3H4)
Cu -0.26579797 +1 0.1543796 +1 1.3195316 +1
Br 1.36663256 +1 -1.8644635 +1 2.2411146 +1
Br -1.75338263 +1 -0.1804642 +1 3.3777975 +1
Br 1.28134230 +1 2.3462072 +1 2.6305900 +1
Br -1.79369517 +1 2.2679798 +1 0.8025832 +1
Br 0.76007505 +1 0.4607726 +1 -0.8742875 +1
Br -1.71537410 +1 -2.1505068 +1 0.1840438 +1
N -3.71118524 +1 0.9925755 +1 4.8649916 +1
N -2.92498985 +1 -0.8855428 +1 6.1400563 +1
C -3.95292839 +1 -0.0983684 +1 5.6368582 +1
N -5.27295553 +1 -0.5605913 +1 5.9781284 +1
N -6.44693448 +1 0.1066182 +1 5.4021950 +1
H -4.37208462 +1 1.7912964 +1 4.8670008 +1
H -2.72512186 +1 1.2452701 +1 4.6660516 +1
H -3.23323210 +1 -1.6143364 +1 6.8157077 +1
H -2.17535942 +1 -1.1953044 +1 5.4830611 +1
H -5.33355380 +1 -0.5870024 +1 7.0532353 +1
H -6.90528469 +1 -0.7396061 +1 4.7939530 +1
H -6.17878496 +1 0.8447676 +1 4.6920329 +1
H -7.11060135 +1 0.4631485 +1 6.1729503 +1
N -2.91018807 +1 -3.9145733 +1 4.6162260 +1
N -3.52403337 +1 -2.0691889 +1 3.1131904 +1
C -2.50538520 +1 -2.9102168 +1 3.7099712 +1
N -1.16522647 +1 -2.4177970 +1 3.7365573 +1
N -0.12116120 +1 -3.3805603 +1 4.1532089 +1
H -2.66783389 +1 -4.9087791 +1 4.3140512 +1
H -3.88518609 +1 -3.8028068 +1 5.0335276 +1
H -3.27477810 +1 -1.6526410 +1 2.1877926 +1
H -3.95646509 +1 -1.4407271 +1 3.8104141 +1
H -0.86975355 +1 -2.0888308 +1 2.7779793 +1
H 0.50423068 +1 -2.7715561 +1 4.8628610 +1
H -0.43684797 +1 -4.2246597 +1 4.7336161 +1
H 0.42508836 +1 -3.6395699 +1 3.3063945 +1
Tv -0.01006632 +1 1.3626729 +1 -6.1820111 +1
Tv -0.60213104 +1 5.7392669 +1 4.4121862 +1
Tv 6.16455877 +1 1.8124631 +1 -0.1758848 +1