SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 15:45:49 2021
No. of days remaining = 365
Empirical Formula: O64 K16 Cl16 = 96 atoms
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium perchlorate (KClO4) (ICSD 1137)
h=-102.8 hr=nist
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1815.01822 KCAL/MOL = -7594.03622 KJ/MOL
H.o.F. per unit cell = -113.43864 KCAL, for 16 unit cells, unit cell = O4 K1 Cl1
TOTAL ENERGY = -23217.87221 EV
ELECTRONIC ENERGY = -67301351.30352 EV
CORE-CORE REPULSION = 67278133.43131 EV
VOLUME OF UNIT CELL = 389.012 CUBIC ANGSTROMS
DENSITY = 2.366 GRAMS/CC
A = 7.870 ANGSTROMS
B = 6.414 ANGSTROMS
C = 7.748 ANGSTROMS
ALPHA = 93.472 DEGREES
BETA = 93.828 DEGREES
GAMMA = 92.734 DEGREES
VOLUME OF CLUSTER = 1556.04837 ANGSTROMS**3 = 937.074 CM**3/MOLE
GRADIENT NORM = 4.53646 = 0.46300 PER ATOM
NO. OF FILLED LEVELS = 256
IONIZATION POTENTIAL = 11.370275 EV
HOMO LUMO ENERGIES (EV) = -11.370 -1.168
MOLECULAR WEIGHT = 2216.7824
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.01 GPa
Tv( 98) Pressure: 0.02 GPa
Tv( 99) Pressure: 0.00 GPa
SCF CALCULATIONS = 41
WALL-CLOCK TIME = 21 MINUTES AND 10.059 SECONDS
COMPUTATION TIME = 20 MINUTES AND 46.771 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium perchlorate (KClO4) (ICSD 1137)
h=-102.8 hr=nist
K -0.65846467 +1 0.03797014 +1 0.13095882 +1
K -3.83512448 +1 -2.01679260 +1 -1.43153121 +1
K -1.39268628 +1 -6.82534243 +1 -1.10840127 +1
K 2.50456274 +1 -4.93217798 +1 0.62922974 +1
Cl 0.18694544 +1 -3.38011688 +1 -2.10575042 +1
Cl -3.93508035 +1 -5.40057690 +1 -3.85087893 +1
Cl -1.19558886 +1 -3.62440939 +1 1.48098580 +1
Cl 1.68270984 +1 -1.70780229 +1 2.69205755 +1
O 1.62565766 +1 -3.24100217 +1 -2.30371740 +1
O -2.80028340 +1 -6.17510637 +1 -4.33873270 +1
O -1.65435920 +1 -4.93416032 +1 1.05992139 +1
O 0.28061452 +1 -1.34497059 +1 2.58049563 +1
O 1.85399457 +1 -2.68300253 +1 3.75809843 +1
O -1.58927204 +1 -2.62552925 +1 0.49368813 +1
O -3.57670161 +1 -4.77112726 +1 -2.58714366 +1
O -0.37580848 +1 -4.25300219 +1 -3.11874691 +1
O -4.17564434 +1 -4.39008509 +1 -4.88073534 +1
O -0.02990476 +1 -3.98387930 +1 -0.79619972 +1
O 2.32253970 +1 -2.18546024 +1 1.47894258 +1
O -1.92931452 +1 -3.28296134 +1 2.70691282 +1
O -5.12004407 +1 -6.24094820 +1 -3.70186631 +1
O -0.43065510 +1 -2.06913249 +1 -2.20049088 +1
O 2.42337580 +1 -0.51600490 +1 3.12615758 +1
O 0.23430886 +1 -3.55716376 +1 1.75576959 +1
K -2.57898033 +1 5.90732630 +1 4.45335473 +1
K -6.05448683 +1 4.01429740 +1 3.14745551 +1
K -2.87238920 +1 -0.71323604 +1 3.74042773 +1
K 0.50927433 +1 1.21344411 +1 5.24419251 +1
Cl -2.03031745 +1 2.68637522 +1 2.37319869 +1
Cl -5.00499316 +1 0.92087492 +1 1.10189729 +1
Cl -3.11190366 +1 2.49773825 +1 5.99990352 +1
Cl -0.39058753 +1 4.62732577 +1 7.46712508 +1
O -1.44976864 +1 3.79393048 +1 3.11389536 +1
O -3.60409369 +1 0.53255235 +1 1.16189028 +1
O -4.07625253 +1 1.51557988 +1 6.45929554 +1
O -1.62344993 +1 5.21054779 +1 7.97972747 +1
O 0.01361882 +1 3.51147533 +1 8.31569823 +1
O -3.87767191 +1 3.69377014 +1 5.64216113 +1
O -5.66478967 +1 1.23000457 +1 2.35541365 +1
O -1.72567349 +1 2.91585710 +1 0.94923992 +1
O -5.13162468 +1 2.11980306 +1 0.27107232 +1
O -1.28276604 +1 1.46530936 +1 2.67608563 +1
O -0.41427096 +1 4.21132604 +1 6.07521780 +1
O -2.23248442 +1 2.93817897 +1 7.08206456 +1
O -5.72877456 +1 -0.12581959 +1 0.37255401 +1
O -3.46218548 +1 2.48232461 +1 2.54143357 +1
O 0.65479426 +1 5.64820047 +1 7.62850342 +1
O -2.40079910 +1 2.08070192 +1 4.80075622 +1
K -0.94354399 +1 3.41940246 +1 -5.27942371 +1
K -4.08871823 +1 1.63342848 +1 -6.90623397 +1
K -1.36530158 +1 -3.35773538 +1 -6.15838033 +1
K 2.33056812 +1 -1.20453541 +1 -4.57618726 +1
Cl -0.14150717 +1 0.23809686 +1 -7.25018749 +1
Cl -3.70432346 +1 -1.83968744 +1 -8.84228530 +1
Cl -1.46707516 +1 -0.18204535 +1 -3.71487722 +1
Cl 1.44552123 +1 1.84666814 +1 -2.77845785 +1
O 1.28537463 +1 0.45316393 +1 -7.44325065 +1
O -2.63652772 +1 -2.65817113 +1 -9.39406943 +1
O -1.85066341 +1 -1.49636563 +1 -4.18666285 +1
O 0.12690134 +1 2.10857395 +1 -2.21680695 +1
O 2.07655594 +1 0.64264245 +1 -2.25816121 +1
O -2.02595138 +1 0.85546468 +1 -4.57965807 +1
O -3.39901813 +1 -1.30720262 +1 -7.52035104 +1
O -0.63117518 +1 -0.71953001 +1 -8.22639138 +1
O -3.89206763 +1 -0.72570691 +1 -9.76121162 +1
O -0.35231749 +1 -0.33408658 +1 -5.92564917 +1
O 1.49203125 +1 1.83002888 +1 -4.23340193 +1
O -2.14489983 +1 0.02965622 +1 -2.42673102 +1
O -4.95275435 +1 -2.60304730 +1 -8.80579042 +1
O -0.85959101 +1 1.49304965 +1 -7.40287038 +1
O 2.30430762 +1 2.95216899 +1 -2.32802974 +1
O -0.04994612 +1 0.07855099 +1 -3.50829635 +1
K -2.57981140 +1 9.61639016 +1 -0.53412310 +1
K -6.24094667 +1 7.54035287 +1 -2.05571043 +1
K -3.02016683 +1 2.71958340 +1 -1.73823104 +1
K 0.36446414 +1 4.61501318 +1 -0.26364204 +1
Cl -2.37009108 +1 6.63250021 +1 -2.81951811 +1
Cl -5.32032296 +1 4.39776939 +1 -4.25609631 +1
Cl -3.56535045 +1 5.75810876 +1 0.53258613 +1
Cl -0.37188121 +1 8.27816549 +1 2.37779964 +1
O -1.03259147 +1 6.55782139 +1 -2.26269937 +1
O -4.19487716 +1 3.66913142 +1 -4.81044340 +1
O -4.98461351 +1 5.71538056 +1 0.23554270 +1
O -1.57113928 +1 8.93135700 +1 2.88350123 +1
O -0.10457472 +1 7.10748021 +1 3.20698896 +1
O -3.22066751 +1 7.06183639 +1 1.07734467 +1
O -5.22350447 +1 4.79721691 +1 -2.85744369 +1
O -2.25386490 +1 7.51356709 +1 -3.99594608 +1
O -5.47817086 +1 5.62325375 +1 -5.03936580 +1
O -2.80411690 +1 5.35928453 +1 -3.36491075 +1
O -0.54849064 +1 7.81504848 +1 1.00915969 +1
O -3.29524354 +1 4.80482941 +1 1.60522361 +1
O -6.57439308 +1 3.65837652 +1 -4.43470457 +1
O -3.31687937 +1 7.25888315 +1 -1.90772441 +1
O 0.77673136 +1 9.18089334 +1 2.41207659 +1
O -2.73677008 +1 5.41409192 +1 -0.62071938 +1
Tv -3.18318665 +1 12.43642676 +1 9.10671104 +1
Tv -0.37663378 +1 6.99769285 +1 -10.74558171 +1
Tv 7.67363255 +1 0.74221874 +1 0.77464574 +1