1074 Orpiment (As2S3)
(Previous) Arsenic(v) pentoxide (As2O5) (ICSD 987)
(Back) Elements:
As 2
S 3
(Z = 8)
(Periodic Table)
(Next) Potassium dihydrogen arsenate (KHAs2O6)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 9.58 4.26 12.19 70.25 90.00 90.00 467.71 3.494 43.7 calc'd using PM7
PM7: 8.03 4.87 12.42 65.57 104.20 101.05 426.60 3.831 -45.7 calc'd using PM7
PM6: 7.29 4.42 12.41 69.01 89.54 87.31 373.16 4.379 -77.5 calc'd using PM6
X-Ray PM7 PM6
X-Ray data set:
MERS=(1,2,1) GNORM=4 1SCF
Orpiment
h=-40.4 hr=crc
As 0.00000000 +1 0.00000000 +1 0.00000000 +1
As 2.85200000 +1 -4.91200000 +1 0.98400000 +1
As 3.18800000 +1 -0.12400000 +1 0.03200000 +1
As -2.88400000 +1 -6.02800000 +1 -1.21200000 +1
As -2.54800000 +1 -1.24000000 +1 -2.16800000 +1
As 6.04000000 +1 -4.78800000 +1 1.01600000 +1
As 0.30400000 +1 -6.15200000 +1 -1.18000000 +1
As -5.73600000 +1 -1.36400000 +1 -2.19600000 +1
S 1.28400000 +1 -4.23600000 +1 -0.54400000 +1
S 7.02000000 +1 -6.70000000 +1 1.65200000 +1
S 4.76000000 +1 0.55200000 +1 1.55600000 +1
S -0.97600000 +1 -1.91600000 +1 -0.64000000 +1
S 7.64400000 +1 -4.06000000 +1 -0.46000000 +1
S 1.90400000 +1 -6.88000000 +1 1.60000000 +1
S -1.60000000 +1 0.72800000 +1 1.47200000 +1
S 4.14000000 +1 -2.09200000 +1 -0.58400000 +1
S 4.48800000 +1 -5.88400000 +1 -0.28800000 +1
S 1.55600000 +1 -1.10000000 +1 1.30400000 +1
S -1.25200000 +1 -5.05200000 +1 -2.48400000 +1
S -4.18000000 +1 -0.26400000 +1 -0.89200000 +1
As 0.00000000 +1 0.00000000 +1 -4.25600000 +1
As 2.85200000 +1 -4.91200000 +1 -3.27200000 +1
As 3.18800000 +1 -0.12400000 +1 -4.22400000 +1
As -2.88400000 +1 -6.02800000 +1 -5.46800000 +1
As -2.54800000 +1 -1.24000000 +1 -6.42400000 +1
As 6.04000000 +1 -4.78800000 +1 -3.24000000 +1
As 0.30400000 +1 -6.15200000 +1 -5.43600000 +1
As -5.73600000 +1 -1.36400000 +1 -6.45200000 +1
S 1.28400000 +1 -4.23600000 +1 -4.80000000 +1
S 7.02000000 +1 -6.70000000 +1 -2.60400000 +1
S 4.76000000 +1 0.55200000 +1 -2.70000000 +1
S -0.97600000 +1 -1.91600000 +1 -4.89600000 +1
S 7.64400000 +1 -4.06000000 +1 -4.71600000 +1
S 1.90400000 +1 -6.88000000 +1 -2.65600000 +1
S -1.60000000 +1 0.72800000 +1 -2.78400000 +1
S 4.14000000 +1 -2.09200000 +1 -4.84000000 +1
S 4.48800000 +1 -5.88400000 +1 -4.54400000 +1
S 1.55600000 +1 -1.10000000 +1 -2.95200000 +1
S -1.25200000 +1 -5.05200000 +1 -6.74000000 +1
S -4.18000000 +1 -0.26400000 +1 -5.14800000 +1
Tv 0.00000000 +1 9.57600000 +1 0.00000000 +1
Tv 0.00000000 +1 0.00000000 +1 -8.51200000 +1
Tv 11.47600000 +1 0.00000000 +1 -4.12000000 +1
Optimized PM7 data set:
MERS=(1,2,1) GNORM=4
Orpiment
h=-19.8 hr=guess
As -0.44900659 +1 -0.34244293 +1 0.65549025 +1
As 2.82658193 +1 -3.74561540 +1 0.98421825 +1
As 3.19733548 +1 0.30396315 +1 0.55437941 +1
As -2.98565024 +1 -6.19453069 +1 -1.21210725 +1
As -2.62329968 +1 -2.15032995 +1 -1.65778186 +1
As 6.24692397 +1 -4.31694984 +1 1.14907563 +1
As 0.66141582 +1 -5.57437081 +1 -1.33392261 +1
As -6.04104177 +1 -1.57096177 +1 -1.80366683 +1
S 0.99343842 +1 -3.50587763 +1 -0.35396125 +1
S 6.48179980 +1 -6.39612558 +1 2.08204892 +1
S 4.93350522 +1 -0.00773575 +1 2.05620175 +1
S -0.75838516 +1 -2.39123901 +1 -0.36366148 +1
S 7.94197802 +1 -4.50832984 +1 -0.31586594 +1
S 2.22168823 +1 -5.76259235 +1 2.02131880 +1
S -2.10210597 +1 -0.19906778 +1 2.14975873 +1
S 3.59064608 +1 -1.85532528 +1 -0.41563875 +1
S 4.45010768 +1 -4.98597492 +1 -0.24430329 +1
S 1.49519253 +1 -0.59476221 +1 1.85577330 +1
S -1.28830227 +1 -5.31466019 +1 -2.52951517 +1
S -4.23612172 +1 -0.90232819 +1 -0.41968499 +1
As -0.36859131 +1 -0.29333226 +1 -4.21589534 +1
As 2.90541800 +1 -3.71392269 +1 -3.87857139 +1
As 3.27341357 +1 0.34493224 +1 -4.31462861 +1
As -2.90936450 +1 -6.14580805 +1 -6.08004074 +1
As -2.54627398 +1 -2.10825217 +1 -6.52313126 +1
As 6.32796227 +1 -4.26764508 +1 -3.72754052 +1
As 0.73867366 +1 -5.52305144 +1 -6.20782002 +1
As -5.95500600 +1 -1.51602758 +1 -6.67813132 +1
S 1.06676535 +1 -3.47078468 +1 -5.20624850 +1
S 6.55936324 +1 -6.34401898 +1 -2.78730483 +1
S 5.02007492 +1 0.04698934 +1 -2.81993893 +1
S -0.68010247 +1 -2.34332140 +1 -5.23042600 +1
S 8.01675741 +1 -4.46206437 +1 -5.19723463 +1
S 2.30142307 +1 -5.73323038 +1 -2.84630131 +1
S -2.02041030 +1 -0.14390213 +1 -2.71775523 +1
S 3.66670178 +1 -1.81808379 +1 -5.27517715 +1
S 4.52734937 +1 -4.94666706 +1 -5.11840554 +1
S 1.57187396 +1 -0.54969352 +1 -3.01015618 +1
S -1.21420446 +1 -5.26377985 +1 -7.39613600 +1
S -4.15565129 +1 -0.85040729 +1 -5.28793729 +1
Tv -1.16292682 +1 7.78406220 +1 1.59681027 +1
Tv 0.15247578 +1 0.09485707 +1 -9.74323444 +1
Tv 11.37423199 +1 -0.42582129 +1 -4.96305643 +1
Optimized PM6 data set:
MERS=(1,2,1) GNORM=4 PM6
Orpiment
h=-40.4 hr=crc
As -0.79863884 +1 -0.73756857 +1 0.43845488 +1
As 1.79771800 +1 -3.32774698 +1 0.56077680 +1
As 4.47048752 +1 0.90841230 +1 0.52030544 +1
As -4.11000048 +1 -6.20318855 +1 -1.73941931 +1
As -1.51333798 +1 -3.55893604 +1 -1.80581203 +1
As 6.70590990 +1 -3.97977786 +1 0.81852079 +1
As 0.84050486 +1 -6.21307006 +1 -1.71012215 +1
As -6.54205793 +1 -1.22733547 +1 -2.01974441 +1
S 1.01821362 +1 -3.78155633 +1 -1.68982140 +1
S 6.59239647 +1 -6.42361952 +1 0.79406740 +1
S 5.24767374 +1 0.34942167 +1 2.75130708 +1
S -0.68443197 +1 -3.14980254 +1 0.43114750 +1
S 7.60116146 +1 -4.44735179 +1 -1.40471722 +1
S 1.66635184 +1 -5.84687486 +1 0.55645255 +1
S -1.84077660 +1 -1.09927923 +1 2.57415455 +1
S 4.01229816 +1 -1.55407631 +1 0.54100803 +1
S 4.35530917 +1 -3.88844306 +1 0.79816237 +1
S 1.58776616 +1 -0.87103490 +1 0.57801170 +1
S -1.50843834 +1 -6.06038316 +1 -1.81932862 +1
S -4.14382451 +1 -1.35964783 +1 -2.01936760 +1
As -0.65469043 +1 -0.70850886 +1 -3.97647704 +1
As 1.93928933 +1 -3.29543887 +1 -3.86034551 +1
As 4.60326239 +1 0.95874426 +1 -3.90709272 +1
As -3.96922316 +1 -6.14082106 +1 -6.15757441 +1
As -1.37789418 +1 -3.49454239 +1 -6.23254222 +1
As 6.83904776 +1 -3.93172493 +1 -3.60764323 +1
As 0.97417217 +1 -6.15014397 +1 -6.14247824 +1
As -6.39781040 +1 -1.16595640 +1 -6.43937388 +1
S 1.15255870 +1 -3.71945484 +1 -6.11241275 +1
S 6.73123820 +1 -6.37329701 +1 -3.62950050 +1
S 5.38337823 +1 0.41282814 +1 -1.66982222 +1
S -0.54499666 +1 -3.11787814 +1 -3.99184435 +1
S 7.74348366 +1 -4.40986819 +1 -5.82549658 +1
S 1.79726209 +1 -5.81772042 +1 -3.86666013 +1
S -1.70795793 +1 -1.06399557 +1 -1.84726496 +1
S 4.14890791 +1 -1.50378934 +1 -3.88149353 +1
S 4.48967077 +1 -3.83477229 +1 -3.63286059 +1
S 1.72974950 +1 -0.83733554 +1 -3.83882103 +1
S -1.37481527 +1 -5.99512963 +1 -6.25222590 +1
S -4.00102933 +1 -1.29861792 +1 -6.43887568 +1
Tv 0.41642403 +1 7.27144199 +1 -0.24467369 +1
Tv 0.27498975 +1 0.10352831 +1 -8.84326396 +1
Tv 11.69557133 +1 -0.70704839 +1 -4.09225890 +1