Time stamp: Thu Mar 11 08:55:57 2021
Phosphorus, white (P) (ICSD 406793)
446 Phosphorus, white (P) (ICSD 406793)
(Previous) Phosphorus, black (P) (ICSD 36438)
(Back) Elements:
P 1
(Z = 48)
(Periodic Table)
(Next) Tetramethyldiphosphane (KAKGEI)
Unlike the other elements, the reference state of phosphorus is not the lowest energy allotrope black phosphorus.
This system, white phosphorus, consists of isolated tetrahedra of P4 molecules.
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 5.48 10.79 10.96 94.28 99.65 100.68 623.79 1.979 6.5 calc'd using PM7
PM7: 5.95 11.75 12.22 92.41 102.53 102.66 809.74 1.524 -3.3 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 5.82 11.59 11.98 94.67 102.14 101.92 766.13 1.611 1.5 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 26 2021 @ 05:13:31 |
Feb 24 2021 @ 13:49:38
ARC file |
Feb 26 2021 @ 06:04:13 |
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
Phosphorus white (P)
h=0 hr=element
P 0.52242027 +1 0.2909147 +1 0.2730445 +1
P -2.43373640 +1 -5.0834946 +1 0.2229161 +1
P -2.90430223 +1 -3.1480148 +1 1.3948537 +1
P -1.63276794 +1 1.1323429 +1 0.1734406 +1
P -0.75551846 +1 -4.0047343 +1 1.5086367 +1
P -0.86071007 +1 0.1989760 +1 2.1253257 +1
P -1.51432163 +1 -3.0839768 +1 -0.4550091 +1
P -2.63625316 +1 4.8777327 +1 -2.0175970 +1
P -9.19947330 +1 -3.2670376 +1 -1.6338299 +1
P -0.47502024 +1 4.1002192 +1 -2.1292850 +1
P -1.90772244 +1 -6.9812392 +1 3.8045823 +1
P -3.11497667 +1 4.5046470 +1 2.2857416 +1
P -0.22098671 +1 -5.9799168 +1 5.1040840 +1
P -6.65818141 +1 -4.7800602 +1 1.0590769 +1
P 4.27448018 +1 1.9314812 +1 0.6312838 +1
P 1.63451936 +1 -2.0502466 +1 4.3261597 +1
P -4.02023096 +1 -0.8245250 +1 -2.6452971 +1
P -6.32343999 +1 2.7780329 +1 -2.7614246 +1
P -5.52874281 +1 -1.1627700 +1 -0.9043266 +1
P -5.56293531 +1 2.6560242 +1 -0.5809049 +1
P -6.27810895 +1 -1.0402573 +1 -3.0884398 +1
P 2.69231200 +1 0.0199217 +1 4.0268520 +1
P -5.08557769 +1 -2.8902140 +1 -2.3485562 +1
P 0.03967867 +1 2.2126423 +1 1.4646253 +1
P 1.45523820 +1 -1.0996660 +1 -5.4267480 +1
P -1.48961501 +1 -6.4626012 +1 -5.4946082 +1
P -1.97070208 +1 -4.5304790 +1 -4.3189069 +1
P -0.69711974 +1 -0.2501568 +1 -5.5278921 +1
P 0.18055849 +1 -5.3800835 +1 -4.2018041 +1
P 0.07206576 +1 -1.1785673 +1 -3.5729911 +1
P -0.57796665 +1 -4.4570593 +1 -6.1644285 +1
P -1.69578671 +1 3.4941913 +1 -7.7236606 +1
P -8.26137880 +1 -4.6402679 +1 -7.3397564 +1
P 0.46491746 +1 2.7139927 +1 -7.8264431 +1
P -0.96725275 +1 -8.3492852 +1 -1.8969801 +1
P -2.17410127 +1 3.1055494 +1 -3.4174078 +1
P 0.72414911 +1 -7.3516033 +1 -0.6016859 +1
P -5.72233664 +1 -6.1791784 +1 -4.6537636 +1
P 5.21996713 +1 0.5200434 +1 -5.0783567 +1
P 2.57638667 +1 -3.4285767 +1 -1.3809007 +1
P -3.07883376 +1 -2.2041475 +1 -8.3575451 +1
P -5.37634517 +1 1.3942493 +1 -8.4645188 +1
P -4.58407758 +1 -2.5425061 +1 -6.6139300 +1
P -4.62207823 +1 1.2725493 +1 -6.2819769 +1
P -5.33799413 +1 -2.4219165 +1 -8.7960712 +1
P 3.64002686 +1 -1.3610977 +1 -1.6791093 +1
P -4.14305419 +1 -4.2703969 +1 -8.0577213 +1
P 0.98168194 +1 0.8278536 +1 -4.2417736 +1
Tv 1.88561944 +1 -2.7798386 +1 -11.4116207 +1
Tv 9.45702476 +1 -4.4822355 +1 5.3392147 +1
Tv 4.36200490 +1 11.3931777 +1 0.7086992 +1
Optimized PM6_D3H4 data set:
MERS=(2,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Phosphorus, white (P) (ICSD 406793) (PM6-D3H4)
P 0.34802934 +1 0.2669894 +1 0.2060993 +1
P -2.41479903 +1 -5.0818496 +1 0.1978555 +1
P -2.88393744 +1 -3.1634259 +1 1.2792307 +1
P -1.72687280 +1 1.1443701 +1 0.1435755 +1
P -0.81357010 +1 -4.0437659 +1 1.4119202 +1
P -0.97465546 +1 0.1783861 +1 2.0297942 +1
P -1.52630053 +1 -3.1415316 +1 -0.5208328 +1
P -2.70066128 +1 4.8565500 +1 -2.1051390 +1
P -9.04870554 +1 -3.1472267 +1 -1.6213041 +1
P -0.58338050 +1 4.0956751 +1 -2.1760136 +1
P -1.91662388 +1 -6.9713391 +1 3.7661963 +1
P -3.22683482 +1 4.4128552 +1 2.2022594 +1
P -0.24919766 +1 -6.0064133 +1 4.9458888 +1
P -6.53090719 +1 -4.7959376 +1 0.9417832 +1
P 4.01060353 +1 1.8695115 +1 0.5882046 +1
P 1.45501862 +1 -2.1193128 +1 4.2059640 +1
P -3.97699441 +1 -0.7764925 +1 -2.6747265 +1
P -6.31827878 +1 2.8419298 +1 -2.7462134 +1
P -5.43299786 +1 -1.1088196 +1 -0.9831983 +1
P -5.56764628 +1 2.7063936 +1 -0.6238002 +1
P -6.17741328 +1 -0.9784754 +1 -3.1078352 +1
P 2.48891227 +1 -0.1285326 +1 3.9577350 +1
P -4.99741121 +1 -2.7749411 +1 -2.4311338 +1
P -0.10590035 +1 2.1453351 +1 1.3628441 +1
P 1.36321551 +1 -1.1143806 +1 -5.3505031 +1
P -1.40113036 +1 -6.4241850 +1 -5.3769532 +1
P -1.85748152 +1 -4.5103460 +1 -4.2818411 +1
P -0.70604050 +1 -0.2291400 +1 -5.4615882 +1
P 0.22087853 +1 -5.3774719 +1 -4.1982625 +1
P 0.01723309 +1 -1.1507442 +1 -3.5419206 +1
P -0.54208139 +1 -4.4779849 +1 -6.1130051 +1
P -1.68947845 +1 3.5343751 +1 -7.6652299 +1
P -8.02631768 +1 -4.4685299 +1 -7.1892134 +1
P 0.41311479 +1 2.7394966 +1 -7.7733599 +1
P -0.91558734 +1 -8.3406761 +1 -1.8710229 +1
P -2.18994542 +1 3.0882799 +1 -3.4037965 +1
P 0.69336923 +1 -7.3281015 +1 -0.6505909 +1
P -5.51401954 +1 -6.1020711 +1 -4.6260664 +1
P 5.02946611 +1 0.5361804 +1 -4.9672032 +1
P 2.48147767 +1 -3.4919839 +1 -1.3858595 +1
P -2.96169987 +1 -2.1249378 +1 -8.2660346 +1
P -5.29686939 +1 1.5269277 +1 -8.3300756 +1
P -4.39601074 +1 -2.4470200 +1 -6.5536244 +1
P -4.54348237 +1 1.3559363 +1 -6.2114755 +1
P -5.16966065 +1 -2.2999858 +1 -8.6667897 +1
P 3.48681595 +1 -1.4816634 +1 -1.5899479 +1
P -4.00095166 +1 -4.1125380 +1 -8.0134939 +1
P 0.90403547 +1 0.7946272 +1 -4.2471789 +1
Tv 1.99143411 +1 -2.6681043 +1 -11.1579362 +1
Tv 9.22483589 +1 -4.6404237 +1 5.2539150 +1
Tv 4.05688068 +1 11.2487655 +1 0.6631558 +1