Time stamp: Sun Jul 12 08:52:02 2020 Realgar (AsS)

1128 Realgar (AsS)

(Previous)    Dimethylarsino dimethyldithioarsinate (DMSARS01)
(Back)          Elements: As 1 S 1 (Z = 32)     (Periodic Table)
(Next)          tris(Ethylenediammonium) bis(cyclo-hexathioarsenate(iii)) ethylenediamine solvate (DAKKIJ)
                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     9.32   6.59  13.57  90.00  90.00  73.61    799.67  3.554          -15.3 calc'd using PM7
                                       PM7:     7.64   6.54  13.75  90.28  90.22  80.27    677.77  4.194          -23.2 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     6.91   6.32  13.94  90.05  90.01  72.01    578.61  4.912          -34.5 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 29 2020 @ 05:52:14 Mar 08 2020 @ 03:23:18 ARC file May 25 2020 @ 00:57:04
  X-Ray data set:
 MERS=(1,2,1) GNORM=4 1SCF
 Realgar (AsS)

 As     0.00000000 +1    0.0000000 +1    0.0000000 +1
  S    -3.78400000 +1    6.1150000 +1    1.6800000 +1
 As    -3.78300000 +1    6.7860010 +1   -0.4430000 +1
 As    -3.11100000 +1    9.2480010 +1   -0.1340000 +1
  S    -0.91300000 +1    9.0500010 +1   -0.5290000 +1
  S    -2.90800000 +1    9.2800010 +1    2.0890000 +1
  S    -1.79100000 +1    5.9030000 +1   -0.9210000 +1
 As    -0.46800000 +1    7.0800010 +1    0.4470000 +1
 As    -2.02800000 +1    7.2490000 +1    2.4770000 +1
 As     1.70600000 +1    3.9020000 +1    5.6370000 +1
  S    -0.05100000 +1    5.0360000 +1    4.8400000 +1
 As     3.26500000 +1    4.0700000 +1    3.6060000 +1
 As    -0.05000000 +1    4.3650000 +1    2.7160000 +1
  S     1.94300000 +1    5.2480000 +1    2.2380000 +1
  S     0.82600000 +1    1.8710000 +1    5.2480000 +1
 As     0.62200000 +1    1.9030000 +1    3.0260000 +1
  S     2.82000000 +1    2.1010000 +1    2.6300000 +1
 As    -8.90700000 +1   -2.7150000 +1    2.2690000 +1
 As    -7.34700000 +1   -2.8840000 +1    0.2390000 +1
 As    -5.59100000 +1   -2.4200000 +1    3.1590000 +1
  S    -7.58400000 +1   -1.5380000 +1    3.6380000 +1
  S    -5.59000000 +1   -1.7500000 +1    1.0360000 +1
 As    -6.26400000 +1   -4.8820000 +1    2.8500000 +1
  S    -8.46100000 +1   -4.6850000 +1    3.2450000 +1
  S    -6.46700000 +1   -4.9150000 +1    0.6270000 +1
 As    -3.31500000 +1    0.2950000 +1   -0.8900000 +1
 As    -0.67200000 +1    2.4620000 +1   -0.3090000 +1
  S    -2.87000000 +1    2.2650000 +1    0.0860000 +1
  S    -0.87500000 +1    2.4950000 +1   -2.5320000 +1
  S    -1.99200000 +1   -0.8830000 +1    0.4780000 +1
 As    -1.75600000 +1    0.4640000 +1   -2.9210000 +1
  S     0.00100000 +1   -0.6710000 +1   -2.1240000 +1
 As     1.85800000 +1    0.0000000 +1   -6.3190000 +1
  S    -1.92600000 +1    6.1150000 +1   -4.6390000 +1
 As    -1.92500000 +1    6.7860010 +1   -6.7620000 +1
 As    -1.25300000 +1    9.2480010 +1   -6.4530000 +1
  S     0.94500000 +1    9.0500010 +1   -6.8480000 +1
  S    -1.05000000 +1    9.2800010 +1   -4.2300000 +1
  S     0.06700000 +1    5.9030000 +1   -7.2400000 +1
 As     1.39000000 +1    7.0800010 +1   -5.8720000 +1
 As    -0.17000000 +1    7.2490000 +1   -3.8420000 +1
 As     3.56400000 +1    3.9020000 +1   -0.6820000 +1
  S     1.80700000 +1    5.0360000 +1   -1.4790000 +1
 As     5.12300000 +1    4.0700000 +1   -2.7130000 +1
 As     1.80800000 +1    4.3650000 +1   -3.6030000 +1
  S     3.80100000 +1    5.2480000 +1   -4.0810000 +1
  S     2.68400000 +1    1.8710000 +1   -1.0710000 +1
 As     2.48000000 +1    1.9030000 +1   -3.2930000 +1
  S     4.67800000 +1    2.1010000 +1   -3.6890000 +1
 As    -7.04900000 +1   -2.7150000 +1   -4.0500000 +1
 As    -5.48900000 +1   -2.8840000 +1   -6.0800000 +1
 As    -3.73300000 +1   -2.4200000 +1   -3.1600000 +1
  S    -5.72600000 +1   -1.5380000 +1   -2.6810000 +1
  S    -3.73200000 +1   -1.7500000 +1   -5.2830000 +1
 As    -4.40600000 +1   -4.8820000 +1   -3.4690000 +1
  S    -6.60300000 +1   -4.6850000 +1   -3.0740000 +1
  S    -4.60900000 +1   -4.9150000 +1   -5.6920000 +1
 As    -1.45700000 +1    0.2950000 +1   -7.2090000 +1
 As     1.18600000 +1    2.4620000 +1   -6.6280000 +1
  S    -1.01200000 +1    2.2650000 +1   -6.2330000 +1
  S     0.98300000 +1    2.4950000 +1   -8.8510000 +1
  S    -0.13400000 +1   -0.8830000 +1   -5.8410000 +1
 As     0.10200000 +1    0.4640000 +1   -9.2400000 +1
  S     1.85900000 +1   -0.6710000 +1   -8.4430000 +1
 Tv     9.32500000 +1    0.0000000 +1    0.0000000 +1 
 Tv     3.71600000 +1    0.0000000 +1  -12.6380000 +1 
 Tv     0.00000000 +1  -13.5710010 +1    0.0000000 +1 
 

  Optimized PM7 data set:
 MERS=(1,2,1) GNORM=4
 Realgar (AsS)
 h=-6.7 hr=guess
 As    -0.64762696 +1   -0.5616147 +1    0.1377464 +1
  S    -2.96617922 +1    5.7477624 +1    1.6925317 +1
 As    -3.05296212 +1    6.3158616 +1   -0.5558629 +1
 As    -3.18903923 +1    8.9031274 +1   -0.2821088 +1
  S    -0.93923379 +1    9.2393130 +1   -0.4707137 +1
  S    -2.91752867 +1    9.0440018 +1    2.0913819 +1
  S    -0.85129771 +1    5.8256612 +1   -0.9270815 +1
 As     0.18013664 +1    7.4514920 +1    0.4781201 +1
 As    -1.40029767 +1    7.3400302 +1    2.6139653 +1
 As     1.38892340 +1    4.3885009 +1    5.5410323 +1
  S    -0.53441808 +1    5.2544116 +1    4.5058957 +1
 As     2.94053166 +1    4.1010205 +1    3.4378571 +1
 As    -0.52000485 +1    4.1525176 +1    2.3963117 +1
  S     1.53236668 +1    4.9615852 +1    1.8340021 +1
  S     0.20793886 +1    2.0705880 +1    5.5160700 +1
 As    -0.11114015 +1    1.7291355 +1    3.1929491 +1
  S     2.21731867 +1    1.9030063 +1    2.8814715 +1
 As    -8.50944690 +1   -2.5644662 +1    2.3793428 +1
 As    -6.95116868 +1   -2.2683408 +1    0.2906706 +1
 As    -5.04865061 +1   -2.6788547 +1    3.4048232 +1
  S    -7.06311122 +1   -1.8143370 +1    4.0092465 +1
  S    -4.99258624 +1   -1.5138753 +1    1.3332402 +1
 As    -5.56595549 +1   -5.0572011 +1    2.5511986 +1
  S    -7.88484558 +1   -4.8033140 +1    2.8754440 +1
  S    -5.88349803 +1   -4.6380781 +1    0.2379723 +1
 As    -3.85115883 +1    0.6529285 +1   -0.9048243 +1
 As    -0.44348046 +1    2.0263480 +1   -0.1295907 +1
  S    -2.68805100 +1    2.4082890 +1    0.0565506 +1
  S    -0.70429104 +1    2.2018771 +1   -2.5026201 +1
  S    -2.86150959 +1   -1.0052106 +1    0.4865747 +1
 As    -2.26715693 +1    0.5385507 +1   -3.0381009 +1
  S    -0.74728595 +1   -1.0922914 +1   -2.1192648 +1
 As     1.13698295 +1   -0.4943457 +1   -6.1608365 +1
  S    -1.17506877 +1    5.8007294 +1   -4.6024204 +1
 As    -1.27043379 +1    6.3703302 +1   -6.8510070 +1
 As    -1.41383551 +1    8.9573720 +1   -6.5763305 +1
  S     0.83432125 +1    9.3003165 +1   -6.7664364 +1
  S    -1.14095272 +1    9.0998938 +1   -4.2039476 +1
  S     0.93097135 +1    5.8863790 +1   -7.2234832 +1
 As     1.95865545 +1    7.5157564 +1   -5.8180180 +1
 As     0.38186983 +1    7.4036173 +1   -3.6800277 +1
 As     3.17305278 +1    4.4525207 +1   -0.7537486 +1
  S     1.25227425 +1    5.3170904 +1   -1.7854940 +1
 As     4.73041375 +1    4.1637143 +1   -2.8508050 +1
 As     1.27152241 +1    4.2181727 +1   -3.8982276 +1
  S     3.32426550 +1    5.0281214 +1   -4.4537906 +1
  S     1.99604861 +1    2.1270656 +1   -0.7774191 +1
 As     1.67437601 +1    1.7944143 +1   -3.1013243 +1
  S     4.00525681 +1    1.9666538 +1   -3.4070290 +1
 As    -6.71863203 +1   -2.4920295 +1   -3.9223936 +1
 As    -5.15976688 +1   -2.1995982 +1   -6.0102380 +1
 As    -3.25925946 +1   -2.6171409 +1   -2.8939208 +1
  S    -5.27125696 +1   -1.7402820 +1   -2.2948834 +1
  S    -3.19948515 +1   -1.4509016 +1   -4.9655338 +1
 As    -3.78903046 +1   -4.9950976 +1   -3.7421712 +1
  S    -6.10616831 +1   -4.7330236 +1   -3.4213320 +1
  S    -4.10540978 +1   -4.5779250 +1   -6.0557998 +1
 As    -2.06882285 +1    0.7127321 +1   -7.2069837 +1
 As     1.33316216 +1    2.0937218 +1   -6.4322692 +1
  S    -0.91287007 +1    2.4795113 +1   -6.2592109 +1
  S     1.07635583 +1    2.2572537 +1   -8.8064048 +1
  S    -1.07673787 +1   -0.9378242 +1   -5.8108971 +1
 As    -0.48518042 +1    0.5922914 +1   -9.3401260 +1
  S     1.03458447 +1   -1.0332261 +1   -8.4159717 +1
 Tv     7.59850227 +1   -0.1228698 +1    0.8079164 +1 
 Tv     3.56436284 +1    0.1164229 +1  -12.5889992 +1 
 Tv    -0.26196886 +1  -13.7509499 +1   -0.1322307 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,2,1) GNORM=4 PM6-D3H4 THREADS=1
 Realgar (AsS) (PM6-D3H4)

 As    -0.44374004 +1   -1.1712770 +1   -1.3740216 +1
  S    -2.93707845 +1    6.7538008 +1    3.0451089 +1
 As    -3.16177979 +1    6.0045117 +1    0.8359791 +1
 As    -3.10067394 +1    8.0793862 +1   -0.4697390 +1
  S    -0.77718612 +1    8.1929149 +1   -0.8583490 +1
  S    -2.36176567 +1    9.6258483 +1    1.4099209 +1
  S    -0.93977293 +1    4.9936535 +1    0.4589402 +1
 As     0.38854785 +1    7.1854324 +1    0.9371713 +1
 As    -0.97511011 +1    8.2238040 +1    2.7795038 +1
 As     1.60035563 +1    3.7061993 +1    5.8368289 +1
  S    -0.28579397 +1    5.2939283 +1    5.9338178 +1
 As     3.00652105 +1    4.4505501 +1    3.8928619 +1
 As    -0.47162911 +1    5.8059764 +1    3.6555359 +1
  S     1.80439730 +1    6.6473913 +1    3.1882350 +1
  S     0.13680103 +1    2.2310008 +1    4.6339456 +1
 As    -0.52818882 +1    3.5958989 +1    2.5922123 +1
  S     1.78476569 +1    3.3151128 +1    2.2159373 +1
 As    -8.19006674 +1   -2.3452365 +1    1.8488131 +1
 As    -6.83505225 +1   -3.3828555 +1    0.0057305 +1
 As    -4.64807835 +1   -1.1521261 +1    1.9358794 +1
  S    -6.87465038 +1   -0.1492493 +1    2.3100572 +1
  S    -4.87653114 +1   -1.9004117 +1   -0.2733276 +1
 As    -4.70245490 +1   -3.2310141 +1    3.2381180 +1
  S    -7.02429579 +1   -3.3506716 +1    3.6429432 +1
  S    -5.44322500 +1   -4.7853728 +1    1.3659918 +1
 As    -3.91473544 +1    0.1871569 +1   -1.6230678 +1
 As    -0.38462912 +1    1.0434744 +1   -0.3225585 +1
  S    -2.69751151 +1    1.3346310 +1    0.0476459 +1
  S    -1.04270605 +1    2.4052295 +1   -2.3642402 +1
  S    -2.72681775 +1   -2.0073742 +1   -0.9057472 +1
 As    -2.50008544 +1    0.9301529 +1   -3.5672311 +1
  S    -0.61556070 +1   -0.6647227 +1   -3.6551499 +1
 As     1.07260992 +1   -1.5525176 +1   -7.5100206 +1
  S    -1.43603159 +1    6.3705348 +1   -3.0841884 +1
 As    -1.65046382 +1    5.6315337 +1   -5.2984163 +1
 As    -1.59025773 +1    7.7133249 +1   -6.5925906 +1
  S     0.73263482 +1    7.8342591 +1   -6.9865771 +1
  S    -0.85142161 +1    9.2585343 +1   -4.7135143 +1
  S     0.57503696 +1    4.6185885 +1   -5.6752843 +1
 As     1.88961173 +1    6.8110298 +1   -5.1980964 +1
 As     0.52820726 +1    7.8439034 +1   -3.3524278 +1
 As     3.09004807 +1    3.3399169 +1   -0.2889431 +1
  S     1.20221390 +1    4.9216515 +1   -0.1901318 +1
 As     4.49901365 +1    4.0765136 +1   -2.2349965 +1
 As     1.02212564 +1    5.4323006 +1   -2.4688037 +1
  S     3.30290476 +1    6.2700939 +1   -2.9401112 +1
  S     1.63086303 +1    1.8616571 +1   -1.4929896 +1
 As     0.96977775 +1    3.2230179 +1   -3.5359742 +1
  S     3.28241864 +1    2.9358446 +1   -3.9106001 +1
 As    -6.66947533 +1   -2.7172934 +1   -4.2772219 +1
 As    -5.30274512 +1   -3.7469613 +1   -6.1212135 +1
 As    -3.12560415 +1   -1.5353061 +1   -4.1760244 +1
  S    -5.35633635 +1   -0.5277149 +1   -3.8074847 +1
  S    -3.34049267 +1   -2.2799430 +1   -6.3870739 +1
 As    -3.19278807 +1   -3.6118976 +1   -2.8704929 +1
  S    -5.51737578 +1   -3.7312787 +1   -2.4790937 +1
  S    -3.93133868 +1   -5.1615186 +1   -4.7530462 +1
 As    -2.40492351 +1   -0.1925010 +1   -7.7535236 +1
 As     1.12950849 +1    0.6566384 +1   -6.4468216 +1
  S    -1.18354927 +1    0.9459062 +1   -6.0800130 +1
  S     0.46681048 +1    2.0252851 +1   -8.4878082 +1
  S    -1.20224533 +1   -2.3882054 +1   -7.0397694 +1
 As    -0.99559086 +1    0.5574134 +1   -9.6976522 +1
  S     0.87793162 +1   -1.0383352 +1   -9.7876289 +1
 Tv     6.88670484 +1   -0.2116081 +1   -0.4974607 +1 
 Tv     3.00686014 +1   -0.7519548 +1  -12.2505197 +1 
 Tv    -0.37480371 +1  -13.9118871 +1    0.7734397 +1