Time stamp: Thu Mar 11 08:55:57 2021
Arsenic(iii) chloride (AsCl3)
1135 Arsenic(iii) chloride (AsCl3)
(Previous) 2-Chloro-1,3,6,2-trithia-arsocane (CTRTAS)
(Back) Elements:
As 1
Cl 3
(Z = 8)
(Periodic Table)
(Next) Potassium hexafluoroarsenate (KAsF6) (ICSD 2362)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 9.47 4.30 11.33 90.00 90.00 90.00 461.27 2.610 -65.2 calc'd using PM7
PM7: 7.68 3.85 10.97 90.03 90.19 98.36 320.82 3.753 -96.6 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 10.28 4.43 12.41 91.49 88.69 89.54 564.51 2.133 -76.3 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 25 2021 @ 12:50:03 |
Feb 23 2021 @ 04:25:19
ARC file |
Feb 24 2021 @ 02:42:37 |
X-Ray data set:
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 1SCF GRADIENTS
Arsenic(iii) chloride (AsCl3)
As 0.00000000 +1 0.0000000 +1 0.0000000 +1
As -0.00505280 +1 -5.2242688 +1 -1.1759028 +1
As -4.27658358 +1 -5.5815267 +1 1.0184989 +1
Cl -3.77817133 +1 -0.2707434 +1 3.1812261 +1
Cl -0.41206843 +1 1.5718429 +1 -1.4204671 +1
Cl -0.49841027 +1 -7.2596008 +1 -1.6976668 +1
Cl -3.86451852 +1 -3.5376477 +1 1.5761206 +1
Cl -2.39820691 +1 2.3879401 +1 1.8661122 +1
Cl 0.99522393 +1 -1.3802067 +1 -1.3347046 +1
Cl -0.10408405 +1 -3.3853086 +1 2.0812270 +1
Cl -5.27180547 +1 -6.2103178 +1 2.8326253 +1
Cl -5.37174719 +1 2.5677195 +1 3.1696307 +1
Cl -1.94921023 +1 -0.9371037 +1 -0.0280337 +1
Cl 2.86944661 +1 -3.8135109 +1 0.8369961 +1
Cl -2.32738106 +1 -6.4049953 +1 1.4666750 +1
As -4.27153226 +1 1.3096460 +1 1.7966164 +1
As 1.77429656 +1 0.9082561 +1 3.8060472 +1
As 1.76924376 +1 -4.3160127 +1 2.6301444 +1
As -2.50228702 +1 -4.6732706 +1 4.8245461 +1
Cl -2.00387477 +1 0.6375126 +1 6.9872734 +1
Cl 1.36222813 +1 2.4800989 +1 2.3855802 +1
Cl 1.27588629 +1 -6.3513448 +1 2.1083804 +1
Cl -2.09022196 +1 -2.6293916 +1 5.3821679 +1
Cl -0.62391035 +1 3.2961962 +1 5.6721595 +1
Cl 2.76952049 +1 -0.4719506 +1 2.4713426 +1
Cl 1.67021251 +1 -2.4770525 +1 5.8872742 +1
Cl -3.49750891 +1 -5.3020617 +1 6.6386725 +1
Cl -3.59745063 +1 3.4759756 +1 6.9756779 +1
Cl -0.17491368 +1 -0.0288477 +1 3.7780135 +1
Cl 4.64374317 +1 -2.9052549 +1 4.6430433 +1
Cl -0.55308451 +1 -5.4967392 +1 5.2727222 +1
As -2.49723570 +1 2.2179021 +1 5.6026636 +1
Tv 8.62929249 +1 -0.9082563 +1 -3.8060470 +1
Tv 3.54859312 +1 1.8165121 +1 7.6120945 +1
Tv -0.00001080 +1 11.0215195 +1 -2.6301447 +1
Optimized PM7 data set:
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Arsenic(iii) chloride (AsCl3)
h=-73 hr=guess
As -0.47144477 +1 1.8437173 +1 0.1779902 +1
As 0.59817047 +1 -4.9324960 +1 -0.0782003 +1
As -3.23761838 +1 -3.7743721 +1 0.6509451 +1
Cl -2.93551291 +1 -0.6272890 +1 2.7685756 +1
Cl -1.65355166 +1 1.1811934 +1 -1.8013824 +1
Cl -0.54376383 +1 -6.8359229 +1 -0.8350248 +1
Cl -2.03695646 +1 -3.5165898 +1 2.7053316 +1
Cl -2.57980123 +1 2.4028560 +1 1.1395660 +1
Cl 0.70119068 +1 -1.1122625 +1 -1.6437746 +1
Cl 0.92831158 +1 -3.4291720 +1 3.7131958 +1
Cl -4.20413078 +1 -5.9079775 +1 3.4806516 +1
Cl -4.96412744 +1 2.1743318 +1 3.0797317 +1
Cl -0.45776366 +1 -0.2195995 +1 0.9643271 +1
Cl 1.92629655 +1 -3.1550387 +1 0.7993282 +1
Cl -3.04858054 +1 -5.9723645 +1 0.7232911 +1
As -4.22400248 +1 0.7427402 +1 1.3621707 +1
As 1.91204876 +1 1.3381473 +1 3.6953714 +1
As 0.97725494 +1 -5.5943910 +1 4.1021198 +1
As -3.01825904 +1 -4.2620012 +1 4.7382304 +1
Cl -1.00087077 +1 0.4082927 +1 7.0679789 +1
Cl 0.34944915 +1 2.5944178 +1 2.3565524 +1
Cl 0.02503832 +1 -6.1599145 +1 1.9551366 +1
Cl -1.60563032 +1 -2.4684786 +1 5.4995779 +1
Cl -2.13126528 +1 2.1639187 +1 4.4308869 +1
Cl 2.69324741 +1 -0.4790730 +1 2.3841660 +1
Cl 1.32285472 +1 -1.9298614 +1 6.6212289 +1
Cl -3.65240931 +1 -5.4558415 +1 6.6839766 +1
Cl -3.18681206 +1 3.4722169 +1 7.0381146 +1
Cl 0.27417701 +1 -0.2979151 +1 3.9780041 +1
Cl 3.76059979 +1 -2.6941416 +1 4.9049302 +1
Cl -1.24067625 +1 -5.7341568 +1 5.0931002 +1
As -1.96329466 +1 0.0165477 +1 4.8832306 +1
Tv 6.81503207 +1 -0.4022783 +1 -3.5093877 +1
Tv 2.49832786 +1 1.5230050 +1 7.1255723 +1
Tv -0.50194692 +1 10.7482628 +1 -2.1271806 +1
Optimized PM6_D3H4 data set:
MERS=(1,2,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Arsenic(iii) chloride (AsCl3) (PM6-D3H4)
As 0.08355148 +1 0.1695669 +1 -0.1481511 +1
As 0.07069834 +1 -5.3771306 +1 -1.3227839 +1
As -4.50052577 +1 -5.8267396 +1 1.0657156 +1
Cl -4.02887066 +1 -0.0580495 +1 3.1882124 +1
Cl -0.28798804 +1 1.7862924 +1 -1.5563571 +1
Cl -0.41116467 +1 -7.4452652 +1 -1.7998544 +1
Cl -4.10031704 +1 -3.7618811 +1 1.6248623 +1
Cl -2.60983355 +1 2.6163181 +1 1.8061654 +1
Cl 1.12869835 +1 -1.2139229 +1 -1.4786094 +1
Cl 0.08601368 +1 -3.5470805 +1 2.0688589 +1
Cl -5.55982049 +1 -6.4816831 +1 2.8607409 +1
Cl -5.63329408 +1 2.8287054 +1 3.1408774 +1
Cl -1.88575887 +1 -0.7706502 +1 -0.1877415 +1
Cl 3.11570215 +1 -3.9949148 +1 0.7911784 +1
Cl -2.53757616 +1 -6.6711991 +1 1.5104671 +1
As -4.51238545 +1 1.5371484 +1 1.7885448 +1
As 1.95251775 +1 1.0763344 +1 3.7666095 +1
As 1.98872719 +1 -4.4927269 +1 2.5902687 +1
As -2.62541666 +1 -4.9311151 +1 4.9896523 +1
Cl -2.16016639 +1 0.8442740 +1 7.1078716 +1
Cl 1.57170588 +1 2.6883735 +1 2.3555737 +1
Cl 1.49745528 +1 -6.5561156 +1 2.1061239 +1
Cl -2.21548394 +1 -2.8724780 +1 5.5656915 +1
Cl -0.74218903 +1 3.5233636 +1 5.7339132 +1
Cl 2.99339028 +1 -0.3095153 +1 2.4348545 +1
Cl 1.91441300 +1 -2.6656065 +1 5.9648275 +1
Cl -3.68087458 +1 -5.5956742 +1 6.7839609 +1
Cl -3.77241643 +1 3.7269417 +1 7.0530103 +1
Cl -0.01627969 +1 0.1350405 +1 3.7399506 +1
Cl 4.95405505 +1 -3.1059405 +1 4.7201845 +1
Cl -0.66636337 +1 -5.7900436 +1 5.4197271 +1
As -2.64147711 +1 2.4385034 +1 5.7062563 +1
Tv 9.34827779 +1 -0.9848303 +1 -4.1510504 +1
Tv 3.74351613 +1 1.7813302 +1 7.8327753 +1
Tv 0.16679134 +1 11.9921550 +1 -3.1722354 +1