561 Sodium perchlorate (NaClO4) (ICSD 1409185)
(Previous) Sodium chlorate (NaClO3) (ICSD 1117)
(Back) Elements:
O 4
Cl 1
Na 1
(Z = 4)
(Periodic Table)
(Next) (15-Crown-5)-(perchlorato-O,O')-sodium (KAPDUA)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 7.05 6.53 7.08 90.00 90.00 90.00 325.88 2.496 -118.5 calc'd using PM7
PM7: 7.33 6.50 7.11 89.99 89.98 88.77 338.84 2.400 -101.4 calc'd using PM7 (ref: -91.6)
PM6: 7.29 6.85 6.82 77.30 56.90 63.84 255.99 3.177 -191.7 calc'd using PM6
X-Ray PM7 PM6
For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/
Optimized PM7 data set:
MERS=(1,1,1) GNORM=4
Sodium perchlorate (NaClO4) (ICSD 1409185)
h=-91.6 hr=crc
O -0.01714567 +1 0.00025395 +1 -0.01810438 +1
O -2.19759684 +1 0.00037967 +1 2.80408460 +1
O -0.01459883 +1 -2.32139940 +1 -0.01377716 +1
O -2.19421202 +1 -2.32116799 +1 2.80431726 +1
O -2.83312595 +1 -3.54200424 +1 -1.66340259 +1
O 0.61863409 +1 -3.54198996 +1 4.44967843 +1
O -2.83029189 +1 -5.86418626 +1 -1.66275423 +1
O 0.62118318 +1 -5.86370296 +1 4.45413402 +1
O 0.83934580 +1 -1.15772691 +1 1.87355901 +1
O -3.05285752 +1 -1.16242356 +1 0.91359307 +1
O 2.06369720 +1 -1.15846320 +1 -0.16313267 +1
O -4.27526766 +1 -1.16265856 +1 2.95227962 +1
O -1.97871604 +1 -4.70110942 +1 0.22944392 +1
O -0.23498270 +1 -4.70530881 +1 2.56157203 +1
O -0.75278544 +1 -4.70098327 +1 -1.80865038 +1
O -1.45913021 +1 -4.70478913 +1 4.59788387 +1
Cl 0.74284205 +1 -1.15916015 +1 0.43575574 +1
Cl -2.95488563 +1 -1.16089051 +1 2.35266868 +1
Cl -2.07429194 +1 -4.70281669 +1 -1.21069306 +1
Cl -0.13741300 +1 -4.70413905 +1 3.99880771 +1
Na -2.11722476 +1 -1.15779850 +1 -1.29862798 +1
Na -0.09485168 +1 -1.15782896 +1 4.08622908 +1
Na 0.69275066 +1 -4.70570142 +1 0.32218332 +1
Na -2.90471688 +1 -4.70576110 +1 2.47949809 +1
Tv 3.83239728 +1 -0.00378713 +1 -6.25443995 +1
Tv 5.61523507 +1 0.00335351 +1 3.27650169 +1
Tv 0.00127140 +1 7.10708531 +1 -0.00588618 +1
Optimized PM6 data set:
PM6 MERS=(1,1,1) GNORM=4
Sodium perchlorate (NaClO4) (ICSD 1409185)
h=-91.6 hr=crc
O -0.17976590 +1 0.48127960 +1 -0.46947464 +1
O -2.46582833 +1 -0.37218708 +1 2.82857918 +1
O 0.64372940 +1 -1.78032416 +1 -0.27367047 +1
O -1.42328179 +1 -2.61823985 +1 2.86644331 +1
O -3.66932908 +1 -3.57027633 +1 -1.80559587 +1
O 0.11435806 +1 -3.73324712 +1 4.91362026 +1
O -2.70619607 +1 -5.84532261 +1 -1.86038370 +1
O 0.87394355 +1 -6.01092751 +1 5.00813767 +1
O 0.51029827 +1 -0.35358676 +1 1.69194260 +1
O -1.35118342 +1 -1.28141035 +1 0.94870019 +1
O 2.08748293 +1 0.05944825 +1 0.02432538 +1
O -3.35448648 +1 -2.29298288 +1 1.60915511 +1
O -3.72216384 +1 -4.95271430 +1 0.08771940 +1
O 0.22382537 +1 -5.06695774 +1 2.88205696 +1
O -1.69918158 +1 -4.01121789 +1 -0.62656530 +1
O -1.38830222 +1 -5.50688788 +1 4.50706811 +1
Cl 0.71494905 +1 -0.44110211 +1 0.23946712 +1
Cl -2.17961442 +1 -1.60021954 +1 2.13055288 +1
Cl -2.92953704 +1 -4.63012424 +1 -1.11336948 +1
Cl 0.00209423 +1 -5.04455103 +1 4.33389044 +1
Na -2.20069603 +1 -1.33119734 +1 -1.50179982 +1
Na 0.75025737 +1 -1.67711256 +1 3.79428552 +1
Na -0.07617197 +1 -3.80956319 +1 0.82112388 +1
Na -2.87354516 +1 -4.90544498 +1 2.51524540 +1
Tv 5.76840991 +1 2.35901310 +1 -3.77921829 +1
Tv 5.81339906 +1 0.77800478 +1 3.53551513 +1
Tv 1.42171896 +1 6.61440885 +1 -0.88723468 +1