Time stamp: Thu Mar 11 08:55:57 2021
Realgar (AsS)
1132 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 -15.4 calc'd using PM7
PM7: 7.64 6.54 13.75 90.28 90.22 80.27 677.83 4.193 -23.3 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 26 2021 @ 04:57:38 |
Feb 24 2021 @ 17:31:25
ARC file |
Feb 27 2021 @ 05:07:33 |
X-Ray data set:
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 1SCF GRADIENTS
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) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Realgar (AsS)
h=-6.7 hr=guess
As -0.64764948 +1 -0.5616385 +1 0.1377254 +1
S -2.96617176 +1 5.7477757 +1 1.6925443 +1
As -3.05292183 +1 6.3159382 +1 -0.5558331 +1
As -3.18902594 +1 8.9031379 +1 -0.2821468 +1
S -0.93924435 +1 9.2393026 +1 -0.4707309 +1
S -2.91748299 +1 9.0440218 +1 2.0913736 +1
S -0.85126240 +1 5.8256198 +1 -0.9270963 +1
As 0.18011275 +1 7.4514982 +1 0.4781048 +1
As -1.40030656 +1 7.3400397 +1 2.6139496 +1
As 1.38881903 +1 4.3885037 +1 5.5409356 +1
S -0.53443039 +1 5.2544164 +1 4.5059346 +1
As 2.94053171 +1 4.1010124 +1 3.4378491 +1
As -0.52000137 +1 4.1525300 +1 2.3963166 +1
S 1.53233987 +1 4.9615911 +1 1.8340249 +1
S 0.20793401 +1 2.0705924 +1 5.5160926 +1
As -0.11111482 +1 1.7291447 +1 3.1929370 +1
S 2.21730821 +1 1.9030503 +1 2.8814855 +1
As -8.50943290 +1 -2.5644819 +1 2.3793350 +1
As -6.95112938 +1 -2.2683206 +1 0.2906786 +1
As -5.04860557 +1 -2.6788647 +1 3.4048115 +1
S -7.06308701 +1 -1.8143118 +1 4.0092318 +1
S -4.99254229 +1 -1.5138851 +1 1.3332229 +1
As -5.56597687 +1 -5.0572131 +1 2.5512228 +1
S -7.88484223 +1 -4.8032952 +1 2.8754587 +1
S -5.88349948 +1 -4.6381087 +1 0.2379688 +1
As -3.85115180 +1 0.6529228 +1 -0.9048114 +1
As -0.44347792 +1 2.0263192 +1 -0.1295588 +1
S -2.68801896 +1 2.4082775 +1 0.0565844 +1
S -0.70428867 +1 2.2018774 +1 -2.5026088 +1
S -2.86152640 +1 -1.0052547 +1 0.4865697 +1
As -2.26714529 +1 0.5385467 +1 -3.0380785 +1
S -0.74728731 +1 -1.0922999 +1 -2.1193152 +1
As 1.13696305 +1 -0.4943599 +1 -6.1608441 +1
S -1.17506394 +1 5.8007485 +1 -4.6023885 +1
As -1.27039098 +1 6.3704145 +1 -6.8509891 +1
As -1.41380743 +1 8.9573903 +1 -6.5763745 +1
S 0.83434119 +1 9.3003092 +1 -6.7664598 +1
S -1.14089137 +1 9.0999208 +1 -4.2039399 +1
S 0.93100609 +1 5.8863405 +1 -7.2234856 +1
As 1.95864486 +1 7.5157501 +1 -5.8180368 +1
As 0.38187541 +1 7.4036237 +1 -3.6800503 +1
As 3.17298330 +1 4.4524958 +1 -0.7538049 +1
S 1.25221753 +1 5.3170912 +1 -1.7854894 +1
As 4.73039609 +1 4.1637076 +1 -2.8508195 +1
As 1.27149758 +1 4.2181704 +1 -3.8982181 +1
S 3.32423179 +1 5.0281180 +1 -4.4537996 +1
S 1.99600798 +1 2.1271027 +1 -0.7773965 +1
As 1.67437778 +1 1.7944211 +1 -3.1013146 +1
S 4.00522819 +1 1.9666837 +1 -3.4070495 +1
As -6.71863685 +1 -2.4920452 +1 -3.9223842 +1
As -5.15973352 +1 -2.1996037 +1 -6.0102269 +1
As -3.25923899 +1 -2.6171458 +1 -2.8939269 +1
S -5.27125285 +1 -1.7402858 +1 -2.2948864 +1
S -3.19947066 +1 -1.4509202 +1 -4.9655552 +1
As -3.78904814 +1 -4.9951102 +1 -3.7421406 +1
S -6.10618885 +1 -4.7329973 +1 -3.4213141 +1
S -4.10541436 +1 -4.5779483 +1 -6.0558321 +1
As -2.06883640 +1 0.7127330 +1 -7.2069623 +1
As 1.33315847 +1 2.0937038 +1 -6.4322163 +1
S -0.91281996 +1 2.4794415 +1 -6.2591220 +1
S 1.07632240 +1 2.2572842 +1 -8.8063895 +1
S -1.07675345 +1 -0.9378819 +1 -5.8108774 +1
As -0.48520916 +1 0.5923056 +1 -9.3401065 +1
S 1.03458078 +1 -1.0332275 +1 -8.4160208 +1
Tv 7.59871625 +1 -0.1228827 +1 0.8082510 +1
Tv 3.56470420 +1 0.1161193 +1 -12.5893472 +1
Tv -0.26189143 +1 -13.7512498 +1 -0.1324260 +1
Optimized PM6_D3H4 data set:
MERS=(1,2,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
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