Time stamp: Thu Mar 11 08:55:57 2021
Orpiment (As2S3)
1143 Orpiment (As2S3)
(Previous) Claudetite (As2O3)
(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 -32.5 calc'd using PM7
PM7: 8.03 4.87 12.42 65.56 104.20 101.03 426.37 3.833 -45.7 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 7.29 4.43 12.34 69.13 89.66 87.36 371.89 4.394 -83.1 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 26 2021 @ 05:28:59 |
Feb 24 2021 @ 11:40:15
ARC file |
Feb 26 2021 @ 02:45:44 |
X-Ray data set:
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 1SCF GRADIENTS
Orpiment
h=-40.4 hr=crc
As 0.00000000 +1 0.0000000 +1 0.0000000 +1
As 2.85200000 +1 -4.9120000 +1 0.9840000 +1
As 3.18800000 +1 -0.1240000 +1 0.0320000 +1
As -2.88400000 +1 -6.0280000 +1 -1.2120000 +1
As -2.54800000 +1 -1.2400000 +1 -2.1680000 +1
As 6.04000000 +1 -4.7880000 +1 1.0160000 +1
As 0.30400000 +1 -6.1520000 +1 -1.1800000 +1
As -5.73600000 +1 -1.3640000 +1 -2.1960000 +1
S 1.28400000 +1 -4.2360000 +1 -0.5440000 +1
S 7.02000000 +1 -6.7000000 +1 1.6520000 +1
S 4.76000000 +1 0.5520000 +1 1.5560000 +1
S -0.97600000 +1 -1.9160000 +1 -0.6400000 +1
S 7.64400000 +1 -4.0600000 +1 -0.4600000 +1
S 1.90400000 +1 -6.8800000 +1 1.6000000 +1
S -1.60000000 +1 0.7280000 +1 1.4720000 +1
S 4.14000000 +1 -2.0920000 +1 -0.5840000 +1
S 4.48800000 +1 -5.8840000 +1 -0.2880000 +1
S 1.55600000 +1 -1.1000000 +1 1.3040000 +1
S -1.25200000 +1 -5.0520000 +1 -2.4840000 +1
S -4.18000000 +1 -0.2640000 +1 -0.8920000 +1
As 0.00000000 +1 0.0000000 +1 -4.2560000 +1
As 2.85200000 +1 -4.9120000 +1 -3.2720000 +1
As 3.18800000 +1 -0.1240000 +1 -4.2240000 +1
As -2.88400000 +1 -6.0280000 +1 -5.4680000 +1
As -2.54800000 +1 -1.2400000 +1 -6.4240000 +1
As 6.04000000 +1 -4.7880000 +1 -3.2400000 +1
As 0.30400000 +1 -6.1520000 +1 -5.4360000 +1
As -5.73600000 +1 -1.3640000 +1 -6.4520000 +1
S 1.28400000 +1 -4.2360000 +1 -4.8000000 +1
S 7.02000000 +1 -6.7000000 +1 -2.6040000 +1
S 4.76000000 +1 0.5520000 +1 -2.7000000 +1
S -0.97600000 +1 -1.9160000 +1 -4.8960000 +1
S 7.64400000 +1 -4.0600000 +1 -4.7160000 +1
S 1.90400000 +1 -6.8800000 +1 -2.6560000 +1
S -1.60000000 +1 0.7280000 +1 -2.7840000 +1
S 4.14000000 +1 -2.0920000 +1 -4.8400000 +1
S 4.48800000 +1 -5.8840000 +1 -4.5440000 +1
S 1.55600000 +1 -1.1000000 +1 -2.9520000 +1
S -1.25200000 +1 -5.0520000 +1 -6.7400000 +1
S -4.18000000 +1 -0.2640000 +1 -5.1480000 +1
Tv 0.00000000 +1 9.5760000 +1 0.0000000 +1
Tv 0.00000000 +1 0.0000000 +1 -8.5120000 +1
Tv 11.47600000 +1 0.0000000 +1 -4.1200000 +1
Optimized PM7 data set:
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Orpiment
h=-19.8 hr=guess
As -0.44906597 +1 -0.3426721 +1 0.6554859 +1
As 2.82636446 +1 -3.7456485 +1 0.9843466 +1
As 3.19638655 +1 0.3038938 +1 0.5536907 +1
As -2.98466357 +1 -6.1947996 +1 -1.2122420 +1
As -2.62318531 +1 -2.1503368 +1 -1.6578869 +1
As 6.24718327 +1 -4.3163663 +1 1.1492781 +1
As 0.66106215 +1 -5.5742281 +1 -1.3338967 +1
As -6.04019268 +1 -1.5711169 +1 -1.8040219 +1
S 0.99351386 +1 -3.5060885 +1 -0.3533998 +1
S 6.48116417 +1 -6.3960000 +1 2.0819007 +1
S 4.93463728 +1 -0.0085794 +1 2.0564223 +1
S -0.75910929 +1 -2.3910222 +1 -0.3639130 +1
S 7.94219239 +1 -4.5082932 +1 -0.3163953 +1
S 2.22177036 +1 -5.7624076 +1 2.0213441 +1
S -2.10277836 +1 -0.1991590 +1 2.1497353 +1
S 3.59046571 +1 -1.8554707 +1 -0.4151671 +1
S 4.44985693 +1 -4.9863115 +1 -0.2451491 +1
S 1.49515866 +1 -0.5947609 +1 1.8561805 +1
S -1.28784571 +1 -5.3150799 +1 -2.5290213 +1
S -4.23635620 +1 -0.9026963 +1 -0.4201442 +1
As -0.36881320 +1 -0.2930684 +1 -4.2161153 +1
As 2.90566210 +1 -3.7139342 +1 -3.8784112 +1
As 3.27295931 +1 0.3449617 +1 -4.3149948 +1
As -2.90867596 +1 -6.1453149 +1 -6.0796899 +1
As -2.54609620 +1 -2.1078873 +1 -6.5231729 +1
As 6.32757392 +1 -4.2673970 +1 -3.7273286 +1
As 0.73849007 +1 -5.5238307 +1 -6.2077992 +1
As -5.95446258 +1 -1.5160112 +1 -6.6781403 +1
S 1.06652736 +1 -3.4693380 +1 -5.2047857 +1
S 6.55957712 +1 -6.3440637 +1 -2.7877273 +1
S 5.01990217 +1 0.0461165 +1 -2.8193915 +1
S -0.68049265 +1 -2.3432745 +1 -5.2303184 +1
S 8.01688020 +1 -4.4614145 +1 -5.1976045 +1
S 2.30157789 +1 -5.7333469 +1 -2.8457091 +1
S -2.02084696 +1 -0.1436724 +1 -2.7181005 +1
S 3.66596405 +1 -1.8183583 +1 -5.2744768 +1
S 4.52711226 +1 -4.9464733 +1 -5.1185628 +1
S 1.57262456 +1 -0.5488554 +1 -3.0102238 +1
S -1.21431835 +1 -5.2648472 +1 -7.3955832 +1
S -4.15578441 +1 -0.8506056 +1 -5.2878769 +1
Tv -1.16194929 +1 7.7809903 +1 1.5947698 +1
Tv 0.15333563 +1 0.0959809 +1 -9.7433383 +1
Tv 11.37289572 +1 -0.4268547 +1 -4.9633149 +1
Optimized PM6_D3H4 data set:
MERS=(1,2,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Orpiment (As2S3) (PM6-D3H4)
h=-40.4 hr=crc
As -0.78725361 +1 -0.7373058 +1 0.4364326 +1
As 1.80687279 +1 -3.3317275 +1 0.5569486 +1
As 4.47066284 +1 0.9088835 +1 0.5222433 +1
As -4.09232493 +1 -6.1905150 +1 -1.7421050 +1
As -1.49465684 +1 -3.5554990 +1 -1.8074687 +1
As 6.69785981 +1 -3.9803938 +1 0.8229239 +1
As 0.84157108 +1 -6.2210615 +1 -1.7110414 +1
As -6.52052446 +1 -1.2134328 +1 -2.0216612 +1
S 1.02656949 +1 -3.7884877 +1 -1.6908272 +1
S 6.58369194 +1 -6.4220411 +1 0.8030618 +1
S 5.23848260 +1 0.3418212 +1 2.7569127 +1
S -0.67012237 +1 -3.1490962 +1 0.4311841 +1
S 7.57315913 +1 -4.4648280 +1 -1.4000987 +1
S 1.66419588 +1 -5.8490608 +1 0.5558449 +1
S -1.81514752 +1 -1.0972788 +1 2.5791923 +1
S 4.00209250 +1 -1.5476662 +1 0.5484902 +1
S 4.35071693 +1 -3.8874364 +1 0.7943974 +1
S 1.59328532 +1 -0.8727038 +1 0.5751264 +1
S -1.50449326 +1 -6.0573359 +1 -1.8220363 +1
S -4.12579258 +1 -1.3455284 +1 -2.0155171 +1
As -0.65284518 +1 -0.7024285 +1 -3.9852544 +1
As 1.93678857 +1 -3.2958210 +1 -3.8626800 +1
As 4.60158025 +1 0.9588452 +1 -3.9044437 +1
As -3.96193914 +1 -6.1327911 +1 -6.1648346 +1
As -1.37170204 +1 -3.4993847 +1 -6.2334232 +1
As 6.82743823 +1 -3.9286013 +1 -3.6072540 +1
As 0.96728191 +1 -6.1618647 +1 -6.1392765 +1
As -6.38710457 +1 -1.1539630 +1 -6.4450177 +1
S 1.15499025 +1 -3.7310961 +1 -6.1157992 +1
S 6.71470837 +1 -6.3710051 +1 -3.6229069 +1
S 5.36829054 +1 0.3988551 +1 -1.6673224 +1
S -0.53980164 +1 -3.1113365 +1 -3.9936745 +1
S 7.69353993 +1 -4.4310494 +1 -5.8299045 +1
S 1.79204147 +1 -5.8135311 +1 -3.8664017 +1
S -1.69855505 +1 -1.0607378 +1 -1.8515379 +1
S 4.13476633 +1 -1.4972957 +1 -3.8752001 +1
S 4.48239966 +1 -3.8358363 +1 -3.6356025 +1
S 1.73051168 +1 -0.8360452 +1 -3.8410506 +1
S -1.37638465 +1 -5.9999386 +1 -6.2526758 +1
S -3.99340397 +1 -1.2888133 +1 -6.4374139 +1
Tv 0.42258904 +1 7.2721777 +1 -0.2478248 +1
Tv 0.24094396 +1 0.0928148 +1 -8.8556729 +1
Tv 11.61976968 +1 -0.7414114 +1 -4.0889745 +1