2253 Litharge (PbO)
(Previous) Lead (Pb) (ICSD 77863)
(Back) Elements:
Pb 1
O 1
(Z = 16)
(Periodic Table)
(Next) Plattnerite (PbO2) (Rutile structure)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 3.98 5.02 3.98 90.00 90.00 90.00 79.37 9.340 -6.1 calc'd using PM7
PM7: 3.84 5.44 3.84 89.52 89.94 89.60 80.20 9.243 -69.2 calc'd using PM7 (ref: -52.3)
PM6: 3.83 4.74 3.83 89.88 90.03 89.91 69.39 10.682 -85.9 calc'd using PM6
X-Ray PM7 PM6
X-Ray data set:
1SCF GRADIENTS MERS=(2,2,2)
PbO
h=-52.3 hr=CRC05
Pb 0.00000000 +1 0.00000000 +1 0.00000000 +1
O 0.00000000 +1 -1.98800000 +1 -1.19800000 +1
O 1.98800000 +1 0.00000000 +1 -1.19800000 +1
Pb 1.98800000 +1 -1.98800000 +1 -2.39600000 +1
Pb 0.00000000 +1 3.97400000 +1 0.00000000 +1
Pb -3.97500000 +1 0.00000000 +1 0.00000000 +1
Pb -1.98800000 +1 -1.98800000 +1 -2.39600000 +1
Pb 1.98800000 +1 1.98700000 +1 -2.39600000 +1
O 0.00000000 +1 1.98700000 +1 -1.19800000 +1
O -3.97500000 +1 -1.98800000 +1 -1.19800000 +1
O -1.98800000 +1 3.97400000 +1 -1.19800000 +1
O -1.98700000 +1 0.00000000 +1 -1.19800000 +1
O 1.98700000 +1 3.97400000 +1 -1.19800000 +1
Pb -3.97500000 +1 3.97500000 +1 0.00000000 +1
Pb -1.98700000 +1 1.98700000 +1 -2.39600000 +1
O -3.97500000 +1 1.98700000 +1 -1.19800000 +1
Pb 0.00000000 +1 0.00000000 +1 -5.02300000 +1
O 0.00000000 +1 -1.98800000 +1 -6.22100000 +1
O 1.98800000 +1 0.00000000 +1 -6.22100000 +1
Pb 1.98800000 +1 -1.98800000 +1 -7.41900000 +1
Pb 0.00000000 +1 3.97400000 +1 -5.02300000 +1
Pb -3.97500000 +1 0.00000000 +1 -5.02300000 +1
Pb -1.98800000 +1 -1.98800000 +1 -7.41900000 +1
Pb 1.98800000 +1 1.98700000 +1 -7.41900000 +1
O 0.00000000 +1 1.98700000 +1 -6.22100000 +1
O -3.97500000 +1 -1.98800000 +1 -6.22100000 +1
O -1.98800000 +1 3.97400000 +1 -6.22100000 +1
O -1.98700000 +1 0.00000000 +1 -6.22100000 +1
O 1.98700000 +1 3.97400000 +1 -6.22100000 +1
Pb -3.97500000 +1 3.97500000 +1 -5.02300000 +1
Pb -1.98700000 +1 1.98700000 +1 -7.41900000 +1
O -3.97500000 +1 1.98700000 +1 -6.22100000 +1
Tv 0.00000000 +1 -7.95000000 +1 0.00000000 +1
Tv 0.00000000 +1 0.00000000 +1 -10.04600000 +1
Tv 7.95000000 +1 0.00000000 +1 0.00000000 +1
Optimized PM7 data set:
MERS=(2,2,2) GNORM=4
PbO (Litharge)
h=-52.3 hr=CRC05
Pb -0.02016158 +1 0.00063957 +1 -0.18675109 +1
O -0.02090121 +1 -1.90810344 +1 -1.25932028 +1
O 1.89932535 +1 0.02655058 +1 -1.26168717 +1
Pb 1.89694615 +1 -1.89763814 +1 -2.33273300 +1
Pb -0.01005772 +1 3.88142082 +1 -0.12313527 +1
Pb -3.86136944 +1 0.01856211 +1 -0.12135967 +1
Pb -1.96443662 +1 -1.89489181 +1 -2.27298192 +1
Pb 1.90179135 +1 1.97322842 +1 -2.26892609 +1
O -0.01637263 +1 1.95858042 +1 -1.19320115 +1
O -3.87132562 +1 -1.89842439 +1 -1.18581601 +1
O -1.96018183 +1 3.88356264 +1 -1.13545001 +1
O -1.95230727 +1 0.01902487 +1 -1.20231648 +1
O 1.89713162 +1 3.87561488 +1 -1.19731512 +1
Pb -3.86859575 +1 3.87675102 +1 -0.05684068 +1
Pb -1.97951854 +1 1.96851312 +1 -2.20823619 +1
O -3.87278486 +1 1.96373145 +1 -1.13063134 +1
Pb -0.02023321 +1 0.00433432 +1 -5.21268862 +1
O -0.01650888 +1 -1.90421909 +1 -6.28851005 +1
O 1.90063885 +1 0.02664206 +1 -6.28751084 +1
Pb 1.89876459 +1 -1.89532428 +1 -7.35768174 +1
Pb -0.00740784 +1 3.88234831 +1 -5.15020485 +1
Pb -3.85853249 +1 0.01941005 +1 -5.14623056 +1
Pb -1.96558404 +1 -1.89312882 +1 -7.29943795 +1
Pb 1.89000858 +1 1.97645020 +1 -7.29487660 +1
O -0.01490278 +1 1.96002040 +1 -6.22449561 +1
O -3.87001103 +1 -1.89728488 +1 -6.20447248 +1
O -1.96245058 +1 3.88318098 +1 -6.16395829 +1
O -1.95323888 +1 0.02392194 +1 -6.23059505 +1
O 1.90043144 +1 3.87828428 +1 -6.22426974 +1
Pb -3.86362560 +1 3.87775007 +1 -5.08299588 +1
Pb -1.97672672 +1 1.97120550 +1 -7.23313476 +1
O -3.86894423 +1 1.96543769 +1 -6.15522235 +1
Tv 0.00451085 +1 -7.68017113 +1 -0.05703882 +1
Tv -0.00479653 +1 0.00546602 +1 -10.88724935 +1
Tv 7.67266729 +1 -0.00278552 +1 -0.06800209 +1
Optimized PM6 data set:
GNORM=5 MERS=(2,2,2) PM6
PbO
h=-52.3 hr=CRC05
Pb -0.06701636 +1 0.08606870 +1 0.09371080 +1
O -0.07089198 +1 -1.83229800 +1 -1.28345320 +1
O 1.83659826 +1 0.06595240 +1 -1.29377570 +1
Pb 1.84317329 +1 -1.85494250 +1 -2.66105440 +1
Pb -0.10926265 +1 3.93120100 +1 0.00302470 +1
Pb -3.94557187 +1 0.06968580 +1 0.02865670 +1
Pb -1.95065971 +1 -1.82195610 +1 -2.69769520 +1
Pb 1.84748439 +1 1.95956930 +1 -2.69559630 +1
O -0.06927908 +1 1.97996560 +1 -1.31377400 +1
O -3.89844457 +1 -1.83778710 +1 -1.36344300 +1
O -1.98038496 +1 3.89493710 +1 -1.43634880 +1
O -1.98505203 +1 0.06553480 +1 -1.28321910 +1
O 1.83697589 +1 3.89990380 +1 -1.35178610 +1
Pb -3.90003241 +1 3.93895550 +1 -0.05688670 +1
Pb -1.95458051 +1 1.91990450 +1 -2.73442760 +1
O -3.89826158 +1 1.97564730 +1 -1.38903320 +1
Pb -0.00797204 +1 0.04136920 +1 -4.69542820 +1
O -0.00887758 +1 -1.91683530 +1 -6.00582670 +1
O 1.90957767 +1 0.00688420 +1 -6.06629960 +1
Pb 1.92268249 +1 -1.97412590 +1 -7.36973490 +1
Pb -0.05099041 +1 3.82562290 +1 -4.71408260 +1
Pb -3.86197380 +1 0.02805680 +1 -4.73433550 +1
Pb -1.89143369 +1 -1.94359240 +1 -7.42446440 +1
Pb 1.94785895 +1 1.93801870 +1 -7.44283740 +1
O -0.00257533 +1 1.92188220 +1 -6.11746870 +1
O -3.82647294 +1 -1.91863860 +1 -6.06740600 +1
O -1.91614665 +1 3.82011170 +1 -6.14336960 +1
O -1.91945103 +1 0.00040630 +1 -6.09514910 +1
O 1.91065182 +1 3.82749880 +1 -6.02169030 +1
Pb -3.81713302 +1 3.83722040 +1 -4.74874630 +1
Pb -1.91093162 +1 1.89307000 +1 -7.50653660 +1
O -3.82507878 +1 1.92192260 +1 -6.12575670 +1
Tv -0.00193180 +1 -7.65253540 +1 0.10536910 +1
Tv 0.14058432 +1 -0.14587450 +1 -9.48006330 +1
Tv 7.64914096 +1 0.00317810 +1 0.09675840 +1