Time stamp: Thu Mar 11 08:55:57 2021
Cubic arsenic(iii) oxide (As2O3)
1150 Cubic arsenic(iii) oxide (As2O3)
(Previous) 7-Methyl-1,3,5-triarsa-2,4,9-trithia-adamantane (MARSTA)
(Back) Elements:
As 4
O 6
(Z = 8)
(Periodic Table)
(Next) 1,3-Propylenediammonium selenite dihydrate (BAYCEK)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 11.07 11.07 11.07 90.00 90.00 90.00 1358.04 3.871 -310.4 calc'd using PM7
PM7: 9.68 9.73 9.69 89.75 89.92 89.41 911.77 5.765 -359.5 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 11.48 11.85 11.54 102.32 95.78 96.37 1512.50 3.475 -288.7 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 25 2021 @ 18:16:59 |
Feb 23 2021 @ 15:17:07
ARC file |
Feb 28 2021 @ 21:35:41 |
X-Ray data set:
Z=8 MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 1SCF GRADIENTS
Cubic arsenic(iii) oxide (As2O3)
As 0.00000000 +1 0.0000000 +1 0.0000000 +1
As -5.97654006 +1 -3.4369623 +1 -2.0287337 +1
As -6.80680137 +1 1.0950802 +1 -2.0287337 +1
As -10.20969451 +1 -1.8703956 +1 -1.1040286 +1
As 2.38040250 +1 0.4360851 +1 2.1287248 +1
As 2.96118407 +1 -1.0958537 +1 -0.6468410 +1
As 2.38039205 +1 2.0744128 +1 -0.6468457 +1
As -5.39575852 +1 -4.9689011 +1 -4.8042996 +1
As -7.38759397 +1 0.2849357 +1 4.7146342 +1
As -12.59009035 +1 -3.9448160 +1 -0.4571876 +1
As -4.42640596 +1 3.1694988 +1 -2.6755756 +1
As -3.40288633 +1 -4.6038089 +1 3.7002715 +1
As -2.82210454 +1 -6.1357475 +1 0.9247056 +1
As -3.40289267 +1 -2.9654733 +1 0.9247057 +1
As -5.78328862 +1 -5.0398939 +1 1.5715470 +1
As -6.80680789 +1 2.7334159 +1 -4.8042996 +1
As -13.17088238 +1 -0.7745495 +1 -0.4571923 +1
As -6.80680198 +1 -2.8853273 +1 4.7146389 +1
As -3.01535735 +1 -4.5328142 +1 -2.6755750 +1
As -4.81393552 +1 3.0985040 +1 3.7002714 +1
As -4.23315381 +1 1.5665653 +1 0.9247055 +1
As -4.81394174 +1 4.7368395 +1 0.9247055 +1
As -7.19433779 +1 2.6624189 +1 1.5715469 +1
As -12.59009690 +1 -2.3064806 +1 -3.2327533 +1
As -7.38758995 +1 4.2653526 +1 -2.0287346 +1
As -5.39575322 +1 -6.6072350 +1 -2.0287339 +1
As -4.42640672 +1 -0.8109089 +1 4.0677973 +1
As -3.40288564 +1 -0.6234017 +1 -3.0431013 +1
As -2.82210401 +1 -2.1553405 +1 -5.8186671 +1
As -3.40289589 +1 1.0149264 +1 -5.8186716 +1
As -5.78328787 +1 -1.0594866 +1 -5.1718260 +1
O 0.68874951 +1 1.5002131 +1 -0.6839002 +1
O 3.17223165 +1 -0.7928888 +1 1.1014123 +1
O 3.17223157 +1 0.5811469 +1 -1.2263971 +1
O 0.68874902 +1 0.1261775 +1 1.6439090 +1
O 1.17584257 +1 -1.1586232 +1 -0.6839001 +1
O 2.68513797 +1 1.8659476 +1 1.1014120 +1
O -5.60225953 +1 0.3477126 +1 4.7516881 +1
O -5.70050609 +1 -6.3987636 +1 -3.7769968 +1
O -5.11516598 +1 -2.3111233 +1 4.7516881 +1
O -7.59864829 +1 3.9623856 +1 -3.7769975 +1
O -7.59864800 +1 -1.3920571 +1 5.2941851 +1
O -3.70411690 +1 -4.6589934 +1 -4.3194936 +1
O -5.09453913 +1 -3.5396804 +1 0.8876465 +1
O -2.61105699 +1 -5.8327825 +1 2.6729590 +1
O -2.61105730 +1 -4.4587470 +1 0.3451500 +1
O -5.09453954 +1 -4.9137163 +1 3.2154560 +1
O -4.60744571 +1 -6.1985168 +1 0.8876470 +1
O -3.09815054 +1 -3.1739461 +1 2.6729590 +1
O -4.19121103 +1 -3.3741924 +1 -1.9916837 +1
O -7.11155466 +1 -2.6768559 +1 2.9663760 +1
O -3.70411696 +1 -6.0330289 +1 -1.9916837 +1
O -13.38193632 +1 -1.0775080 +1 -2.2054500 +1
O -6.18759941 +1 -5.1139625 +1 -1.4491868 +1
O -5.11516633 +1 -0.9370882 +1 2.4238788 +1
O -6.50558833 +1 4.1626315 +1 0.8876468 +1
O -4.02210601 +1 1.8695298 +1 2.6729589 +1
O -4.02210634 +1 3.2435651 +1 0.3451498 +1
O -6.50558867 +1 2.7885963 +1 3.2154559 +1
O -6.01849451 +1 1.5037951 +1 0.8876464 +1
O -4.50919971 +1 4.5283662 +1 2.6729588 +1
O -5.60225915 +1 4.3281201 +1 -1.9916844 +1
O -12.89484271 +1 -3.7363449 +1 -2.2054506 +1
O -5.11516586 +1 1.6692834 +1 -1.9916843 +1
O -7.59864813 +1 -0.0180232 +1 2.9663765 +1
O -7.59864796 +1 2.5883500 +1 -1.4491875 +1
O -10.89845345 +1 -1.9965748 +1 -2.7479470 +1
O -5.09453849 +1 0.4407261 +1 -5.8557259 +1
O -2.61105610 +1 -1.8523758 +1 -4.0704138 +1
O -2.61105604 +1 -0.4783405 +1 -6.3982234 +1
O -5.09453835 +1 -0.9333091 +1 -3.5279161 +1
O -4.60744500 +1 -2.2181097 +1 -5.8557260 +1
O -3.09814985 +1 0.8064610 +1 -4.0704139 +1
O -11.38554795 +1 -0.7117739 +1 -0.4201377 +1
O -7.11155395 +1 1.3035510 +1 -3.7769959 +1
O -10.89845404 +1 -3.3706101 +1 -0.4201377 +1
O -6.18759834 +1 -3.7399286 +1 -3.7769960 +1
O -13.38193615 +1 -2.4515435 +1 0.1223594 +1
O -5.11516539 +1 3.0433191 +1 -4.3194942 +1
As -6.80680755 +1 -1.2469935 +1 1.9390738 +1
Tv 7.19433788 +1 1.3179885 +1 -8.3149190 +1
Tv 4.37223886 +1 8.7618015 +1 5.1718263 +1
Tv 7.19433732 +1 -6.6428277 +1 5.1718265 +1
Optimized PM7 data set:
MERS=(1,1,1) Z=8 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cubic arsenic(iii) oxide (As2O3)
h=-314 hr=guess
As -0.95960829 +1 -0.2369015 +1 0.0612304 +1
As -6.04294098 +1 -2.9137034 +1 -1.5842566 +1
As -6.53760499 +1 0.4998071 +1 -1.6726579 +1
As -9.24469710 +1 -1.6350897 +1 -1.1642029 +1
As 1.69888804 +1 0.3020497 +1 2.1168681 +1
As 2.15190925 +1 -1.2782531 +1 -0.8596318 +1
As 1.44251670 +1 2.0485594 +1 -0.7905139 +1
As -5.59990135 +1 -4.5019804 +1 -4.5552535 +1
As -7.28046042 +1 0.3475306 +1 4.2944333 +1
As -11.64474917 +1 -3.9222545 +1 -0.3126752 +1
As -4.14390533 +1 2.7865444 +1 -2.5161831 +1
As -3.40090482 +1 -4.1208934 +1 3.4704411 +1
As -2.95192302 +1 -5.7061478 +1 0.4945804 +1
As -3.66774361 +1 -2.3708865 +1 0.5708958 +1
As -6.06031078 +1 -4.6599292 +1 1.4129974 +1
As -6.80381956 +1 2.2504283 +1 -4.5730986 +1
As -12.35784950 +1 -0.5957012 +1 -0.2437762 +1
As -6.56602450 +1 -2.9837791 +1 4.2214648 +1
As -2.93632650 +1 -3.9639061 +1 -2.5020596 +1
As -4.60322764 +1 2.6280343 +1 3.4519526 +1
As -4.16225524 +1 1.0390133 +1 0.4808935 +1
As -4.87141199 +1 4.3749499 +1 0.5474466 +1
As -7.26765690 +1 2.0908466 +1 1.3995701 +1
As -11.90179538 +1 -2.1756709 +1 -3.2195606 +1
As -7.25335375 +1 3.8343621 +1 -1.5973238 +1
As -5.33178865 +1 -6.2489778 +1 -1.6503096 +1
As -4.16439798 +1 -0.6940451 +1 3.3791892 +1
As -3.37525260 +1 -0.6383768 +1 -2.4227847 +1
As -2.92236105 +1 -2.2202353 +1 -5.3959724 +1
As -3.63913880 +1 1.1114101 +1 -5.3236090 +1
As -6.03812148 +1 -1.1795022 +1 -4.4817368 +1
O -0.29577655 +1 1.2554243 +1 -0.8866565 +1
O 2.22248268 +1 -1.1514005 +1 1.0047711 +1
O 2.53769785 +1 0.5538242 +1 -1.1939868 +1
O -0.12675581 +1 0.1082017 +1 1.7467917 +1
O 0.25961171 +1 -1.3563894 +1 -0.8756153 +1
O 1.84529892 +1 1.8509617 +1 1.0342942 +1
O -5.38938161 +1 0.4145900 +1 4.3176758 +1
O -5.75762947 +1 -6.0557561 +1 -3.4791613 +1
O -4.82928356 +1 -2.1845600 +1 4.3305188 +1
O -7.33419133 +1 3.7100162 +1 -3.4692045 +1
O -7.65430998 +1 -1.4865585 +1 4.6307604 +1
O -3.78096141 +1 -4.2977543 +1 -4.1800105 +1
O -5.39802949 +1 -3.1709581 +1 0.4598390 +1
O -2.87303819 +1 -5.5796035 +1 2.3649906 +1
O -2.58615990 +1 -3.8670007 +1 0.1611620 +1
O -5.22058691 +1 -4.3076221 +1 3.0873757 +1
O -4.84092871 +1 -5.7745024 +1 0.4820404 +1
O -3.24223338 +1 -2.5565409 +1 2.4007901 +1
O -4.15834446 +1 -2.8519539 +1 -1.5762646 +1
O -6.97670476 +1 -2.7869826 +1 2.3937895 +1
O -3.59337397 +1 -5.4554166 +1 -1.5455688 +1
O -12.42945219 +1 -0.7204664 +1 -2.1094807 +1
O -6.41436399 +1 -4.7475664 +1 -1.2451817 +1
O -5.00288499 +1 -1.0397346 +1 1.6975976 +1
O -6.60781924 +1 3.5805958 +1 0.4436577 +1
O -4.07427382 +1 1.1648713 +1 2.3517912 +1
O -3.78969389 +1 2.8724649 +1 0.1432978 +1
O -6.42135986 +1 2.4229263 +1 3.0774645 +1
O -6.04826450 +1 0.9734374 +1 0.4726282 +1
O -4.44308245 +1 4.1833419 +1 2.3766478 +1
O -5.36558764 +1 3.8992910 +1 -1.5877708 +1
O -12.04449563 +1 -3.7229877 +1 -2.1362886 +1
O -4.80585654 +1 1.2967951 +1 -1.5610352 +1
O -7.36261144 +1 0.2185797 +1 2.4274376 +1
O -7.62022642 +1 1.9963595 +1 -1.2614933 +1
O -10.07570976 +1 -1.9793348 +1 -2.8506646 +1
O -5.37435463 +1 0.3104263 +1 -5.4318815 +1
O -2.84086855 +1 -2.0917805 +1 -3.5293736 +1
O -2.55166775 +1 -0.3860138 +1 -5.7322778 +1
O -5.20004583 +1 -0.8333772 +1 -2.8012913 +1
O -4.81404447 +1 -2.2905939 +1 -5.4215102 +1
O -3.22842670 +1 0.9182087 +1 -3.4941976 +1
O -10.46749984 +1 -0.5199910 +1 -0.2293614 +1
O -6.96081804 +1 0.6900116 +1 -3.5006235 +1
O -9.90460076 +1 -3.1308925 +1 -0.2165812 +1
O -6.13047475 +1 -3.0385165 +1 -3.4554589 +1
O -12.74097875 +1 -2.4279382 +1 0.0928116 +1
O -4.98350406 +1 2.4372174 +1 -4.1928909 +1
As -6.82854436 +1 -1.2334116 +1 1.3203134 +1
Tv 6.33867416 +1 1.1713630 +1 -7.2155469 +1
Tv 3.88281411 +1 7.6869652 +1 4.5233485 +1
Tv 6.27991778 +1 -5.8003490 +1 4.5580619 +1
Optimized PM6_D3H4 data set:
Z=8 MERS=(1,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Cubic arsenic(iii) oxide (As2O3) (PM6-D3H4)
As -0.68747780 +1 -0.1105823 +1 0.1728496 +1
As -6.03973264 +1 -3.9788763 +1 -2.2330048 +1
As -6.66464641 +1 1.7504769 +1 -2.0644307 +1
As -9.63149486 +1 -1.7818161 +1 -1.2856937 +1
As 1.76981996 +1 0.1242308 +1 2.3582700 +1
As 2.21691820 +1 -1.4797061 +1 -0.5810739 +1
As 1.83573197 +1 1.9029770 +1 -0.5088850 +1
As -5.35193958 +1 -5.4819302 +1 -5.1980395 +1
As -7.23934860 +1 0.3910151 +1 4.8547555 +1
As -12.15557916 +1 -3.7826187 +1 -0.5823440 +1
As -4.25909682 +1 3.8945184 +1 -2.7825896 +1
As -3.52181778 +1 -5.3792384 +1 3.8919174 +1
As -2.97379000 +1 -6.9899598 +1 0.9779420 +1
As -3.54161099 +1 -3.6385850 +1 0.9785137 +1
As -5.95484963 +1 -5.7678365 +1 1.7058213 +1
As -6.68847364 +1 3.4849265 +1 -4.9734438 +1
As -12.52850326 +1 -0.4035222 +1 -0.5128695 +1
As -6.78556238 +1 -2.8410789 +1 4.8725414 +1
As -3.03877754 +1 -5.1978472 +1 -2.8690925 +1
As -4.85392645 +1 3.6081369 +1 4.1143380 +1
As -4.15809570 +1 2.1046080 +1 1.1522863 +1
As -4.69103499 +1 5.4509410 +1 1.2860311 +1
As -7.16398645 +1 3.3223915 +1 1.7832317 +1
As -12.10014026 +1 -2.0031600 +1 -3.4587103 +1
As -7.24455534 +1 5.0989709 +1 -2.0578998 +1
As -5.51518048 +1 -7.3237619 +1 -2.3634744 +1
As -4.31044025 +1 -0.8434099 +1 4.2187676 +1
As -3.48536228 +1 -0.6765081 +1 -3.2115301 +1
As -2.93555678 +1 -2.2366120 +1 -6.0123684 +1
As -3.48605425 +1 0.9776547 +1 -6.0115076 +1
As -5.89687791 +1 -1.0870592 +1 -5.3426794 +1
O 0.11731297 +1 1.3552913 +1 -0.4982961 +1
O 2.48697767 +1 -1.2772893 +1 1.2874210 +1
O 2.54856046 +1 0.2856003 +1 -1.1927239 +1
O 0.06005143 +1 -0.0681139 +1 1.8127960 +1
O 0.42213221 +1 -1.3303479 +1 -0.5475886 +1
O 2.15180253 +1 1.6902265 +1 1.3501956 +1
O -5.42711581 +1 0.3928671 +1 4.9297340 +1
O -5.72850908 +1 -7.0789855 +1 -4.2385651 +1
O -5.04238133 +1 -2.3376023 +1 4.9320847 +1
O -7.48486551 +1 4.8596540 +1 -3.9296033 +1
O -7.50948978 +1 -1.2911811 +1 5.4498191 +1
O -3.68431467 +1 -5.2370747 +1 -4.5516034 +1
O -5.23237891 +1 -4.2650682 +1 1.0255713 +1
O -2.72672299 +1 -6.7544108 +1 2.8485921 +1
O -2.73105388 +1 -5.2247663 +1 0.3137314 +1
O -5.22371475 +1 -5.6475856 +1 3.3510136 +1
O -4.77251452 +1 -6.9336263 +1 1.0160194 +1
O -3.21624592 +1 -3.8269904 +1 2.8395861 +1
O -4.23746625 +1 -4.0355852 +1 -2.1934816 +1
O -7.07621351 +1 -2.6528472 +1 3.0929070 +1
O -3.82157834 +1 -6.7158222 +1 -2.2994327 +1
O -12.80428077 +1 -0.5986450 +1 -2.3808112 +1
O -6.33817718 +1 -5.7626318 +1 -1.6571399 +1
O -4.97889067 +1 -0.9519023 +1 2.5354575 +1
O -6.38507295 +1 4.8438948 +1 1.2173352 +1
O -4.01047187 +1 2.2884248 +1 3.0369638 +1
O -3.86624391 +1 3.8921247 +1 0.5768908 +1
O -6.52161190 +1 3.3615781 +1 3.4674040 +1
O -5.95908241 +1 2.1643267 +1 1.1113567 +1
O -4.47943019 +1 5.2093808 +1 3.1609335 +1
O -5.44640989 +1 5.0546156 +1 -2.0923068 +1
O -12.47204112 +1 -3.5726037 +1 -2.4457256 +1
O -4.97722000 +1 2.3894942 +1 -2.1038948 +1
O -7.47134913 +1 0.0916319 +1 3.0813447 +1
O -7.48077566 +1 3.3307281 +1 -1.3966450 +1
O -10.39132208 +1 -1.8194546 +1 -2.9179907 +1
O -5.21672631 +1 0.4336699 +1 -6.0531195 +1
O -2.70333462 +1 -1.9506979 +1 -4.2351808 +1
O -2.71868647 +1 -0.5455551 +1 -6.6026903 +1
O -5.22219740 +1 -0.9646355 +1 -3.6626444 +1
O -4.74847226 +1 -2.2856127 +1 -6.0667259 +1
O -3.17851907 +1 0.7788209 +1 -4.2390949 +1
O -10.73351238 +1 -0.5568327 +1 -0.5616611 +1
O -6.99493291 +1 1.9318898 +1 -3.9239493 +1
O -10.43532085 +1 -3.2442166 +1 -0.6050686 +1
O -6.19432077 +1 -4.1651333 +1 -4.1149936 +1
O -12.86888428 +1 -2.1651480 +1 0.1010191 +1
O -4.99010431 +1 3.7672468 +1 -4.4270910 +1
As -6.71653710 +1 -1.2041671 +1 2.0687231 +1
Tv 7.16109315 +1 1.1886090 +1 -8.8993800 +1
Tv 3.54236444 +1 9.6845642 +1 5.8419495 +1
Tv 6.00673558 +1 -8.3585486 +1 5.2180700 +1