Time stamp: Thu Mar 11 08:55:57 2021
2,4,6-Trimethyl-2,4,6-triarsa-1,3,5-trithiacyclohexane (JEGDAA)
1130 2,4,6-Trimethyl-2,4,6-triarsa-1,3,5-trithiacyclohexane (JEGDAA)
(Previous) Sodium hydrogen arsenate heptahydrate (Na2HAsO4 7(H2O))
(Back) Elements:
As 1
S 1
C 1
H 3
(Z = 12)
(Periodic Table)
(Next) Dimethylarsino dimethyldithioarsinate (DMSARS01)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 12.92 10.19 8.86 89.54 70.09 75.25 1056.35 2.302 17.8 calc'd using PM7
PM7: 13.17 10.51 9.08 94.24 66.40 81.82 1128.91 2.154 -13.0 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 14.12 9.87 8.98 98.92 63.63 86.86 1095.95 2.218 -16.3 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 25 2021 @ 11:57:11 |
Feb 23 2021 @ 00:42:29
ARC file |
Feb 23 2021 @ 19:11:25 |
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
2,4,6-Trimethyl-2,4,6-triarsa-1,3,5-trithiacyclohexane (JEGDAA)
As -0.24366219 +1 -0.3893685 +1 0.0923797 +1
As 3.53774649 +1 0.0806452 +1 -0.8434472 +1
As 1.45135795 +1 2.9779173 +1 -0.5840870 +1
S 1.59782708 +1 -1.5746512 +1 0.0308774 +1
S 3.51485524 +1 2.1474933 +1 0.1477023 +1
S 0.16946125 +1 1.6124457 +1 0.8980605 +1
C -1.39906892 +1 -1.0216745 +1 1.5377179 +1
C 4.82174358 +1 -0.7714325 +1 0.3884972 +1
C 1.26156687 +1 4.4871432 +1 0.7030543 +1
H -2.28950698 +1 -0.3743090 +1 1.6701208 +1
H -0.90285759 +1 -1.0380862 +1 2.5238086 +1
H -1.79261764 +1 -2.0392673 +1 1.3660581 +1
H 5.78861811 +1 -0.2663402 +1 0.5296709 +1
H 5.05962884 +1 -1.7991939 +1 0.0582904 +1
H 4.39459052 +1 -0.8674045 +1 1.4046235 +1
H 2.21078557 +1 4.9382566 +1 1.0258842 +1
H 0.74342796 +1 4.2152021 +1 1.6396203 +1
H 0.64572096 +1 5.2908896 +1 0.2609858 +1
As -1.61547969 +1 7.7435315 +1 3.6688789 +1
As -5.41903327 +1 7.2894471 +1 4.5469879 +1
As -3.32632535 +1 4.3897073 +1 4.3120948 +1
S -3.46657549 +1 8.9194713 +1 3.7357212 +1
S -5.38220140 +1 5.2196266 +1 3.5603839 +1
S -2.01853179 +1 5.7438361 +1 2.8455264 +1
C -0.47995303 +1 8.4045755 +1 2.2194997 +1
C -6.72616195 +1 8.1339917 +1 3.3303966 +1
C -3.15746673 +1 2.8672958 +1 3.0410528 +1
H 0.40399535 +1 7.7577457 +1 2.0498195 +1
H -0.99844551 +1 8.4528462 +1 1.2459155 +1
H -0.07607967 +1 9.4151019 +1 2.4119720 +1
H -7.68751620 +1 7.6177062 +1 3.1917188 +1
H -6.97715502 +1 9.1547721 +1 3.6716347 +1
H -6.31000873 +1 8.2476116 +1 2.3121201 +1
H -4.11629157 +1 2.4221094 +1 2.7377951 +1
H -2.65126995 +1 3.1162530 +1 2.0926179 +1
H -2.54517885 +1 2.0645760 +1 3.4908381 +1
As -6.86841050 +1 6.7821517 +1 6.6166101 +1
As -10.63797572 +1 8.1014890 +1 5.4894514 +1
As -9.01966917 +1 4.9730964 +1 4.5418860 +1
S -8.37484687 +1 8.1224631 +1 7.0828905 +1
S -10.83156767 +1 5.7012578 +1 5.5785741 +1
S -7.62674693 +1 4.6009900 +1 6.3910183 +1
C -5.63822204 +1 6.6025401 +1 8.1109784 +1
C -11.87430096 +1 8.2197044 +1 7.0705610 +1
C -9.39025754 +1 3.1600567 +1 3.9772534 +1
H -5.16363241 +1 7.5666371 +1 8.3742036 +1
H -4.81850323 +1 5.8844813 +1 7.9156281 +1
H -6.12484779 +1 6.2502294 +1 9.0391876 +1
H -11.63348126 +1 9.1057967 +1 7.6772495 +1
H -11.75015062 +1 7.3555194 +1 7.7461817 +1
H -12.94230647 +1 8.2651273 +1 6.8240956 +1
H -8.70264543 +1 2.8834297 +1 3.1504275 +1
H -10.41911219 +1 3.0545756 +1 3.5720432 +1
H -9.31188659 +1 2.3621142 +1 4.7324100 +1
As -5.07552124 +1 0.8002354 +1 5.8690016 +1
As -1.31116986 +1 -0.5153356 +1 7.0237450 +1
As -2.90781063 +1 2.6145835 +1 7.9406668 +1
S -3.56280932 +1 -0.5413859 +1 5.4268327 +1
S -1.09553602 +1 1.8840350 +1 6.9092538 +1
S -4.31795052 +1 2.9807397 +1 6.1026942 +1
C -6.27063774 +1 0.9680994 +1 4.3439901 +1
C -0.05903097 +1 -0.6566680 +1 5.4576744 +1
C -2.53159684 +1 4.4348333 +1 8.4775419 +1
H -6.73934033 +1 0.0020869 +1 4.0775648 +1
H -7.09315059 +1 1.6898776 +1 4.5088745 +1
H -5.76001381 +1 1.3064304 +1 3.4235381 +1
H -0.28599871 +1 -1.5596945 +1 4.8715760 +1
H -0.18622431 +1 0.1881196 +1 4.7594013 +1
H 1.00712320 +1 -0.6822633 +1 5.7170874 +1
H -3.22932391 +1 4.7399778 +1 9.2843436 +1
H -1.50962825 +1 4.5366712 +1 8.9004203 +1
H -2.58682081 +1 5.2148195 +1 7.7015967 +1
Tv 1.70353539 +1 -11.8811415 +1 -5.4262502 +1
Tv 10.50558753 +1 -0.2948893 +1 0.3130317 +1
Tv -0.39943932 +1 0.0548053 +1 -9.0727253 +1
Optimized PM6_D3H4 data set:
MERS=(1,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
2,4,6-Trimethyl-2,4,6-triarsa-1,3,5-trithiacyclohexane (JEGDAA) (PM6-D3H4)
As -0.65062756 +1 0.0541328 +1 -0.0550972 +1
As 3.18897186 +1 -0.4378940 +1 -0.4626390 +1
As 1.38653835 +1 3.1401162 +1 -0.3192170 +1
S 1.31115304 +1 -1.3194049 +1 0.4859705 +1
S 3.34912904 +1 1.8593312 +1 -0.1143448 +1
S -0.36762123 +1 2.1664056 +1 0.8142957 +1
C -1.70512249 +1 -0.5829635 +1 1.4293228 +1
C 4.59564568 +1 -0.9313042 +1 0.7577948 +1
C 1.80063754 +1 4.3317284 +1 1.1406321 +1
H -2.49173266 +1 0.1476496 +1 1.7441581 +1
H -1.04351972 +1 -0.7380936 +1 2.3218703 +1
H -2.20148231 +1 -1.5503098 +1 1.1750075 +1
H 5.22006440 +1 -0.0538765 +1 1.0650515 +1
H 5.26968999 +1 -1.6603661 +1 0.2416160 +1
H 4.21196386 +1 -1.3918654 +1 1.7030571 +1
H 2.74070521 +1 4.9073894 +1 0.9583120 +1
H 1.92975535 +1 3.7684822 +1 2.0984571 +1
H 0.95366108 +1 5.0549916 +1 1.2787683 +1
As -2.15435824 +1 7.3347686 +1 3.6420359 +1
As -5.99905658 +1 7.7340685 +1 4.0252938 +1
As -4.11054011 +1 4.2111475 +1 3.8696444 +1
S -4.13918192 +1 8.6544471 +1 3.0717285 +1
S -6.11446099 +1 5.4322669 +1 3.6892065 +1
S -2.40358434 +1 5.2545715 +1 2.7042437 +1
C -1.05437246 +1 8.0781110 +1 2.2448182 +1
C -7.37502219 +1 8.1975801 +1 2.7607114 +1
C -4.42365631 +1 3.0068062 +1 2.3981175 +1
H -0.16711712 +1 7.4364594 +1 2.0219617 +1
H -1.63631845 +1 8.1603621 +1 1.2892784 +1
H -0.69794098 +1 9.0959495 +1 2.5384402 +1
H -7.84571301 +1 7.2988132 +1 2.2885127 +1
H -8.18399643 +1 8.7677962 +1 3.2805273 +1
H -6.97469493 +1 8.8157984 +1 1.9171832 +1
H -5.33143097 +1 2.3742176 +1 2.5490267 +1
H -4.54462457 +1 3.5632783 +1 1.4356586 +1
H -3.53086409 +1 2.3341884 +1 2.2934679 +1
As -6.69519446 +1 7.5800136 +1 6.9793273 +1
As -10.04801347 +1 8.5164593 +1 6.3690506 +1
As -8.17103973 +1 5.1801543 +1 5.1407755 +1
S -8.49414548 +1 8.4845624 +1 8.0979043 +1
S -10.24883417 +1 6.1940332 +1 5.6710066 +1
S -7.04786613 +1 5.3053440 +1 7.1743946 +1
C -5.29207650 +1 7.8830426 +1 8.2395540 +1
C -11.67890001 +1 8.4613412 +1 7.4008174 +1
C -8.63155622 +1 3.3237011 +1 5.1183461 +1
H -5.18025164 +1 8.9828504 +1 8.4363171 +1
H -4.32461210 +1 7.4993256 +1 7.8247677 +1
H -5.45353117 +1 7.3884142 +1 9.2288176 +1
H -11.85876491 +1 9.4003885 +1 7.9767867 +1
H -11.66181633 +1 7.6135166 +1 8.1334316 +1
H -12.54106104 +1 8.3065013 +1 6.6998007 +1
H -7.73918666 +1 2.6959261 +1 4.8734211 +1
H -9.44034506 +1 3.1372936 +1 4.3583513 +1
H -9.03975671 +1 2.9625632 +1 6.1014461 +1
As -4.44377276 +1 0.0909260 +1 5.7095811 +1
As -1.06343932 +1 -0.8397955 +1 6.3267163 +1
As -2.88198245 +1 2.4912403 +1 7.5270175 +1
S -2.64310741 +1 -0.8304641 +1 4.6157939 +1
S -0.79739485 +1 1.4634168 +1 7.0563228 +1
S -4.03225945 +1 2.3598045 +1 5.5011868 +1
C -5.85036647 +1 -0.2924352 +1 4.4697915 +1
C 0.50974538 +1 -0.7695209 +1 5.2141010 +1
C -2.45492945 +1 4.3587445 +1 7.5308283 +1
H -5.94049674 +1 -1.4060410 +1 4.3416572 +1
H -6.82078401 +1 0.0942774 +1 4.8764681 +1
H -5.71564904 +1 0.1413884 +1 3.4478168 +1
H 0.66937638 +1 -1.7124108 +1 4.6368173 +1
H 0.43535695 +1 0.0736792 +1 4.4790386 +1
H 1.40558812 +1 -0.5903082 +1 5.8626413 +1
H -3.34990134 +1 4.9708407 +1 7.8052138 +1
H -1.62072000 +1 4.5759938 +1 8.2535031 +1
H -2.09109388 +1 4.7136565 +1 6.5276567 +1
Tv 1.80126858 +1 -13.1184630 +1 -4.8893322 +1
Tv 9.82107116 +1 0.9042203 +1 -0.3694715 +1
Tv -1.61185171 +1 -1.2528202 +1 -8.7404582 +1