Time stamp: Thu Mar 11 08:55:57 2021
Dimethylarsino dimethyldithioarsinate (DMSARS01)
1131 Dimethylarsino dimethyldithioarsinate (DMSARS01)
(Previous) 2,4,6-Trimethyl-2,4,6-triarsa-1,3,5-trithiacyclohexane (JEGDAA)
(Back) Elements:
As 1
S 1
C 2
H 6
(Z = 8)
(Periodic Table)
(Next) Realgar (AsS)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 11.17 7.06 6.28 90.31 95.40 100.43 484.47 1.879 28.0 calc'd using PM7
PM7: 11.22 7.82 6.84 91.03 93.67 100.86 588.18 1.548 -10.9 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 11.05 7.12 6.47 93.87 95.18 103.47 491.47 1.852 2.2 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 25 2021 @ 19:06:39 |
Feb 23 2021 @ 17:34:53
ARC file |
Feb 24 2021 @ 19:33:13 |
For X-Ray structure, contact the CCDC: http://www.ccdc.cam.ac.uk/
Optimized PM7 data set:
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Dimethylarsino dimethyldithioarsinate (DMSARS01)
As -0.03926624 +1 0.2285332 +1 0.2398831 +1
As 3.62851782 +1 0.1262119 +1 0.0082485 +1
S 0.21852925 +1 2.2364070 +1 0.2704646 +1
S 1.66961468 +1 -0.9341910 +1 -0.6742251 +1
C -0.27104265 +1 -0.5495864 +1 1.9904599 +1
H -1.20541799 +1 -0.1901371 +1 2.4707797 +1
H 0.54642739 +1 -0.3046340 +1 2.6862283 +1
H -0.35004243 +1 -1.6519751 +1 1.9687005 +1
C -1.51521204 +1 -0.4497973 +1 -0.7870757 +1
H -1.57102205 +1 -1.5562218 +1 -0.8089157 +1
H -1.47895031 +1 -0.1348281 +1 -1.8491424 +1
H -2.48838227 +1 -0.1015189 +1 -0.3903337 +1
C 4.00125188 +1 1.3389298 +1 -1.5017922 +1
H 5.03966423 +1 1.7008096 +1 -1.5206497 +1
H 3.35485280 +1 2.2369184 +1 -1.4505230 +1
H 3.81890008 +1 0.8844654 +1 -2.4889638 +1
C 4.84309050 +1 -1.3861044 +1 -0.3853285 +1
H 4.68762334 +1 -1.8290126 +1 -1.3781826 +1
H 4.71282856 +1 -2.1961597 +1 0.3550824 +1
H 5.90774874 +1 -1.1001087 +1 -0.3399266 +1
As -0.38876876 +1 2.0530745 +1 -4.9841831 +1
As -4.04851151 +1 2.0612171 +1 -4.8197298 +1
S -0.63076636 +1 0.0440242 +1 -5.0319236 +1
S -2.12784201 +1 3.1858133 +1 -4.0982632 +1
C -0.12648106 +1 2.8602831 +1 -6.7156588 +1
H 0.76147751 +1 2.4364200 +1 -7.2304911 +1
H -0.97517985 +1 2.7112268 +1 -7.4013170 +1
H 0.05421613 +1 3.9499097 +1 -6.6587612 +1
C 1.07120396 +1 2.7212334 +1 -3.9261848 +1
H 1.18592513 +1 3.8212374 +1 -3.9699984 +1
H 0.97457381 +1 2.4650857 +1 -2.8525330 +1
H 2.04199268 +1 2.3024654 +1 -4.2568909 +1
C -4.38781553 +1 0.8086662 +1 -3.3300075 +1
H -5.41179905 +1 0.4102359 +1 -3.3209371 +1
H -3.70542908 +1 -0.0616272 +1 -3.3924124 +1
H -4.22397658 +1 1.2558144 +1 -2.3365952 +1
C -5.31773236 +1 3.5184916 +1 -4.3909649 +1
H -5.16225914 +1 3.9512420 +1 -3.3932630 +1
H -5.22860342 +1 4.3439920 +1 -5.1205800 +1
H -6.37112408 +1 3.1931275 +1 -4.4194867 +1
As -1.30116167 +1 -6.3113244 +1 0.6845579 +1
As 2.35171973 +1 -6.3058253 +1 0.5026032 +1
S -1.03754843 +1 -4.3048104 +1 0.7364463 +1
S 0.43587222 +1 -7.4537432 +1 -0.1947316 +1
C -1.57448882 +1 -7.1180830 +1 2.4145066 +1
H -2.46897859 +1 -6.6978229 +1 2.9213108 +1
H -0.73215704 +1 -6.9641288 +1 3.1071086 +1
H -1.74944589 +1 -8.2086154 +1 2.3587657 +1
C -2.76349089 +1 -6.9731730 +1 -0.3741533 +1
H -2.87933383 +1 -8.0734413 +1 -0.3309155 +1
H -2.66892663 +1 -6.7169047 +1 -1.4477932 +1
H -3.73337745 +1 -6.5534533 +1 -0.0419146 +1
C 2.68282859 +1 -5.0490148 +1 -0.9855197 +1
H 3.70475862 +1 -4.6442921 +1 -0.9908386 +1
H 1.99501570 +1 -4.1825593 +1 -0.9204630 +1
H 2.52241659 +1 -5.4914596 +1 -1.9814455 +1
C 3.62059065 +1 -7.7649299 +1 0.0787367 +1
H 3.46942400 +1 -8.2023017 +1 -0.9177546 +1
H 3.52514659 +1 -8.5872904 +1 0.8115537 +1
H 4.67491123 +1 -7.4427563 +1 0.1108809 +1
As -1.64761712 +1 -4.4775653 +1 -4.5448563 +1
As -5.32164027 +1 -4.3729786 +1 -4.3232755 +1
S -1.89206935 +1 -6.4865994 +1 -4.5647633 +1
S -3.36068036 +1 -3.3187578 +1 -3.6336877 +1
C -1.41548949 +1 -3.6986855 +1 -6.2951701 +1
H -0.48365948 +1 -4.0578941 +1 -6.7800795 +1
H -2.23485699 +1 -3.9387993 +1 -6.9899994 +1
H -1.33166438 +1 -2.5965617 +1 -6.2677945 +1
C -0.17577083 +1 -3.7901538 +1 -3.5184716 +1
H -0.12562319 +1 -2.6833148 +1 -3.4992628 +1
H -0.21259752 +1 -4.1042293 +1 -2.4562963 +1
H 0.79937498 +1 -4.1338057 +1 -3.9138591 +1
C -5.70268966 +1 -5.5852363 +1 -2.8143868 +1
H -6.74296642 +1 -5.9412123 +1 -2.7954859 +1
H -5.06066109 +1 -6.4860115 +1 -2.8660102 +1
H -5.51918661 +1 -5.1310173 +1 -1.8272863 +1
C -6.53224783 +1 -2.8588011 +1 -3.9240491 +1
H -6.37042722 +1 -2.4198682 +1 -2.9303334 +1
H -6.40335582 +1 -2.0481995 +1 -4.6638354 +1
H -7.59797422 +1 -3.1409472 +1 -3.9649450 +1
Tv 8.81957906 +1 -0.7544194 +1 6.8964508 +1
Tv 3.42228376 +1 -1.2903257 +1 -6.9162485 +1
Tv -3.17090217 +1 -13.2530881 +1 1.1807300 +1
Optimized PM6_D3H4 data set:
MERS=(1,1,2) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Dimethylarsino dimethyldithioarsinate (DMSARS01) (PM6-D3H4)
As -0.01409270 +1 -0.0999660 +1 0.1505056 +1
As 3.69198094 +1 0.0808079 +1 -0.0580327 +1
S 0.40796265 +1 2.0529006 +1 0.1366266 +1
S 1.81644712 +1 -1.2299566 +1 -0.6099150 +1
C -0.33516185 +1 -0.7197477 +1 1.8991718 +1
H -1.26500806 +1 -0.2225717 +1 2.3135575 +1
H 0.50260819 +1 -0.4979847 +1 2.6063473 +1
H -0.51409561 +1 -1.8296638 +1 1.9206109 +1
C -1.39112937 +1 -0.6422027 +1 -1.0016696 +1
H -1.50172584 +1 -1.7625996 +1 -1.0191934 +1
H -1.22482015 +1 -0.3062040 +1 -2.0654708 +1
H -2.37393280 +1 -0.2033905 +1 -0.6611526 +1
C 3.94862129 +1 1.1803588 +1 -1.6228315 +1
H 5.01525169 +1 1.4992032 +1 -1.6968453 +1
H 3.31129183 +1 2.1049932 +1 -1.5416730 +1
H 3.67240312 +1 0.6741796 +1 -2.5800367 +1
C 4.94918449 +1 -1.3662625 +1 -0.3090072 +1
H 5.03999099 +1 -1.6987715 +1 -1.3640208 +1
H 4.64573092 +1 -2.2467136 +1 0.3107391 +1
H 5.96673676 +1 -1.0447090 +1 0.0519104 +1
As -0.38385710 +1 2.0841687 +1 -4.9283155 +1
As -4.09371730 +1 1.9110510 +1 -4.7125091 +1
S -0.81220323 +1 -0.0646680 +1 -4.9031148 +1
S -2.21082973 +1 3.2236830 +1 -4.1690169 +1
C -0.06889880 +1 2.6968610 +1 -6.6807978 +1
H 0.84525413 +1 2.1818033 +1 -7.1076740 +1
H -0.91955525 +1 2.4955338 +1 -7.3777937 +1
H 0.14166385 +1 3.8016461 +1 -6.7031668 +1
C 1.00394132 +1 2.6273899 +1 -3.7862301 +1
H 1.16465611 +1 3.7394289 +1 -3.8277367 +1
H 0.81207187 +1 2.3451027 +1 -2.7115574 +1
H 1.97358226 +1 2.1376175 +1 -4.0959848 +1
C -4.36237407 +1 0.8004755 +1 -3.1533737 +1
H -5.43635122 +1 0.5146169 +1 -3.0656519 +1
H -3.75343598 +1 -0.1425522 +1 -3.2564602 +1
H -4.05646254 +1 1.2886207 +1 -2.1990038 +1
C -5.35455414 +1 3.3549419 +1 -4.4493159 +1
H -5.41391106 +1 3.7045977 +1 -3.3965657 +1
H -5.06935836 +1 4.2263633 +1 -5.0932824 +1
H -6.38121793 +1 3.0249271 +1 -4.7666831 +1
As -1.30577133 +1 -6.3144235 +1 0.6232504 +1
As 2.40671829 +1 -6.1435913 +1 0.4059415 +1
S -0.87742839 +1 -4.1655749 +1 0.5982178 +1
S 0.52314643 +1 -7.4523314 +1 -0.1337009 +1
C -1.62024489 +1 -6.9288726 +1 2.3742753 +1
H -2.53674974 +1 -6.4170121 +1 2.8004149 +1
H -0.77089784 +1 -6.7236900 +1 3.0724138 +1
H -1.82609270 +1 -8.0344777 +1 2.3972866 +1
C -2.69165479 +1 -6.8586803 +1 -0.5197965 +1
H -2.85193278 +1 -7.9710926 +1 -0.4792093 +1
H -2.49961694 +1 -6.5764540 +1 -1.5950339 +1
H -3.66096655 +1 -6.3691466 +1 -0.2100244 +1
C 2.67163851 +1 -5.0327610 +1 -1.1537024 +1
H 3.74600404 +1 -4.7438828 +1 -1.2384507 +1
H 2.06004332 +1 -4.0934297 +1 -1.0512606 +1
H 2.36890557 +1 -5.5217581 +1 -2.1095868 +1
C 3.66452536 +1 -7.5891072 +1 0.1426696 +1
H 3.72956835 +1 -7.9344061 +1 -0.9110283 +1
H 3.37707075 +1 -8.4611498 +1 0.7810224 +1
H 4.69033120 +1 -7.2578153 +1 0.4668639 +1
As -1.67453655 +1 -4.1288288 +1 -4.4545544 +1
As -5.38120194 +1 -4.3168336 +1 -4.2497538 +1
S -2.09623513 +1 -6.2820872 +1 -4.4434381 +1
S -3.50788915 +1 -2.9971516 +1 -3.7037114 +1
C -1.35304332 +1 -3.5121251 +1 -6.2064452 +1
H -0.42688318 +1 -4.0123270 +1 -6.6211950 +1
H -2.19335385 +1 -3.7318993 +1 -6.9101175 +1
H -1.17194399 +1 -2.4026510 +1 -6.2263415 +1
C -0.29448164 +1 -3.5890662 +1 -3.3028606 +1
H -0.18330812 +1 -2.4682964 +1 -3.2861701 +1
H -0.46186088 +1 -3.9240985 +1 -2.2392394 +1
H 0.68684543 +1 -4.0290032 +1 -3.6445134 +1
C -5.63951248 +1 -5.4154272 +1 -2.6812157 +1
H -6.70713856 +1 -5.7307842 +1 -2.6047456 +1
H -5.00493492 +1 -6.3411674 +1 -2.7666976 +1
H -5.35866164 +1 -4.9068958 +1 -1.7304148 +1
C -6.63929936 +1 -2.8696387 +1 -3.9967544 +1
H -6.72399059 +1 -2.5323102 +1 -2.9414128 +1
H -6.33730406 +1 -1.9914715 +1 -4.6201868 +1
H -7.65945403 +1 -3.1900859 +1 -4.3505122 +1
Tv 8.75971948 +1 -0.3740925 +1 6.7339129 +1
Tv 2.85053122 +1 -0.7994709 +1 -6.4750421 +1
Tv -2.94569891 +1 -12.5500348 +1 1.2142351 +1