Phosphoric tribromide (POBr3) (ICSD 1100034)

Time stamp: Thu Mar 11 08:55:57 2021 Phosphoric tribromide (POBr3) (ICSD 1100034)

1233 Phosphoric tribromide (POBr3) (ICSD 1100034)

(Previous) bis(mu-2-Bromo)-bis(1,2-bis(methoxyethoxy)ethane)-di-magnesium bis(mu-2-methyl)-tetrabromo-di-magnesium (OKUTAP)
(Back) Elements: Br 3 P 1 O 1 (Z = 8) (Periodic Table)
(Next) Scandium(iii) tribromide (ScBr3)

                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     6.19   9.94   9.47  90.00  90.00  90.00    582.56  3.269         -118.7 calc'd using PM7
                                       PM7:     5.84  10.09   7.45  90.85  89.85  89.95    439.07  4.337         -133.0 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     5.70  10.22   7.86  88.29  91.69  91.24    457.22  4.165         -121.7 calc'd using PM6_D3H4

                                  X-Ray                                             PM7                                            PM6_D3H4

Calc'd on: Feb 26 2021 @ 05:15:29 Feb 24 2021 @ 13:41:15 ARC file Feb 26 2021 @ 04:53:24

For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/

Optimized PM7 data set: MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Phosphoric tribromide (POBr3) (ICSD 1100034) h=-109.6 hr=crc Br -0.26768928 +1 0.1985801 +1 -0.1344215 +1 Br -1.16021410 +1 -0.7418213 +1 -5.2249432 +1 Br -4.26989362 +1 -4.7468847 +1 2.3835773 +1 Br 0.50203832 +1 -2.7655509 +1 1.6987873 +1 Br -2.33660067 +1 -4.1885265 +1 -0.5039812 +1 Br -1.42152891 +1 -3.2249854 +1 4.6176364 +1 Br 1.68403175 +1 0.7509588 +1 -3.0225736 +1 Br -3.11822281 +1 -1.2181572 +1 -2.3282410 +1 P 1.15488745 +1 -0.7093978 +1 -1.4975072 +1 P -2.10651565 +1 0.2674441 +1 -3.5496583 +1 P -3.75103705 +1 -3.2783185 +1 0.8721281 +1 P -0.50463022 +1 -4.2452757 +1 2.9333013 +1 O 2.38564562 +1 -1.0439974 +1 -0.7352057 +1 O -1.04550650 +1 0.8984597 +1 -2.7235669 +1 O -4.98922771 +1 -2.9368339 +1 0.1240609 +1 O -1.58982111 +1 -4.8680747 +1 2.1316893 +1 Br -3.50544884 +1 1.7261147 +1 -4.2720712 +1 Br 0.29746006 +1 -2.4512954 +1 -2.4098101 +1 Br 0.89552549 +1 -5.7160097 +1 3.6236727 +1 Br -2.89436477 +1 -1.5318329 +1 1.7749521 +1 Br -1.22501579 +1 5.9408793 +1 0.2142216 +1 Br -2.16811981 +1 5.0160279 +1 -4.9088320 +1 Br -5.24238299 +1 1.0364772 +1 2.7246613 +1 Br -0.43543509 +1 2.9760110 +1 2.0421587 +1 Br -3.29084621 +1 1.6059378 +1 -0.1562463 +1 Br -2.39037430 +1 2.5005933 +1 4.9353746 +1 Br 0.67860854 +1 6.5006432 +1 -2.6919899 +1 Br -4.07621198 +1 4.5583153 +1 -1.9836189 +1 P 0.17812089 +1 5.0307271 +1 -1.1733716 +1 P -3.08389153 +1 6.0433410 +1 -3.2249511 +1 P -4.71475010 +1 2.5079074 +1 1.2116382 +1 P -1.44627448 +1 1.4856771 +1 3.2601032 +1 O 1.42167674 +1 4.6867643 +1 -0.4390262 +1 O -2.00520137 +1 6.6765595 +1 -2.4274593 +1 O -5.94229417 +1 2.8509159 +1 0.4510060 +1 O -2.50416494 +1 0.8565976 +1 2.4320272 +1 Br -4.49228747 +1 7.4946614 +1 -3.9387235 +1 Br -0.69504377 +1 3.2967229 +1 -2.0865970 +1 Br -0.04371738 +1 0.0391281 +1 3.9972857 +1 Br -3.84826439 +1 4.2339567 +1 2.1449882 +1 Tv -1.95741650 +1 11.4956457 +1 0.7141713 +1 Tv 5.49356359 +1 1.4627664 +1 -8.3367140 +1 Tv 6.05806224 +1 0.7867579 +1 4.2640162 +1

Optimized PM6_D3H4 data set: MERS=(2,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS Phosphoric tribromide (POBr3) (ICSD 1100034) (PM6-D3H4) h=-109.6 hr=crc Br -0.12831028 +1 -0.2779063 +1 -0.1701348 +1 Br -1.33100979 +1 -0.4158750 +1 -5.5091371 +1 Br -4.30613836 +1 -4.4289366 +1 2.5098527 +1 Br 0.36716874 +1 -2.5994527 +1 1.8475672 +1 Br -2.18857877 +1 -4.2047773 +1 -0.4574913 +1 Br -1.33831615 +1 -3.4535434 +1 4.9194272 +1 Br 1.70677073 +1 0.7073735 +1 -3.0561563 +1 Br -3.38988513 +1 -1.4284841 +1 -2.7598000 +1 P 1.18755601 +1 -0.9875858 +1 -1.7740024 +1 P -2.28624728 +1 0.2149166 +1 -3.6587895 +1 P -3.80551605 +1 -3.3436975 +1 0.7168168 +1 P -0.23689722 +1 -4.2109914 +1 3.2006173 +1 O 2.51296549 +1 -1.4419020 +1 -1.1148425 +1 O -1.23254580 +1 0.7124578 +1 -2.6954192 +1 O -5.03338904 +1 -3.3191890 +1 -0.2036700 +1 O -1.34663910 +1 -4.9568684 +1 2.3626545 +1 Br -3.72163385 +1 1.7488147 +1 -4.1552396 +1 Br 0.26680796 +1 -2.6218485 +1 -2.8253118 +1 Br 1.20004256 +1 -5.7410251 +1 3.7000572 +1 Br -3.21697224 +1 -1.3800330 +1 1.3604386 +1 Br -1.37276763 +1 5.9471477 +1 0.1473542 +1 Br -2.22424126 +1 5.1981182 +1 -5.2301286 +1 Br -5.27189006 +1 1.0382319 +1 2.7450271 +1 Br -0.17251625 +1 3.1727215 +1 2.4483760 +1 Br -3.43537489 +1 2.0240244 +1 -0.1410280 +1 Br -2.23133122 +1 2.1597645 +1 5.1979535 +1 Br 0.74389475 +1 6.1722035 +1 -2.8200115 +1 Br -3.93098910 +1 4.3447502 +1 -2.1581078 +1 P 0.24321107 +1 5.0857768 +1 -1.0280570 +1 P -3.32641488 +1 5.9550889 +1 -3.5120895 +1 P -4.75178129 +1 2.7323944 +1 1.4626546 +1 P -1.27786099 +1 1.5299309 +1 3.3464016 +1 O 1.47138559 +1 5.0608655 +1 -0.1076223 +1 O -2.21691541 +1 6.7007190 +1 -2.6733855 +1 O -6.07676401 +1 3.1865306 +1 0.8033225 +1 O -2.33224902 +1 1.0345863 +1 2.3834263 +1 Br -4.76310938 +1 7.4846072 +1 -4.0128353 +1 Br -0.34626613 +1 3.1227980 +1 -1.6723375 +1 Br 0.15645799 +1 -0.0057934 +1 3.8409742 +1 Br -3.83129059 +1 4.3664494 +1 2.5146661 +1 Tv -2.00500351 +1 11.1791657 +1 0.9456560 +1 Tv 6.02754265 +1 1.5421292 +1 -8.1108055 +1 Tv 6.38566657 +1 0.5239791 +1 4.5490052 +1