SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 02:43:07 2021
No. of days remaining = 364
Empirical Formula: N9 O27 Tl9 = 45 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Thallium(i) nitrate (TlNO3)
h=-58.3 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -413.85862 KCAL/MOL = -1731.58447 KJ/MOL
H.o.F. per unit cell = -45.98429 KCAL, for 9 unit cells, unit cell = N1 O3 Tl1
TOTAL ENERGY = -10151.16552 EV
ELECTRONIC ENERGY = -27129633.51936 EV
CORE-CORE REPULSION = 27119482.35384 EV
VOLUME OF UNIT CELL = 666.188 CUBIC ANGSTROMS
DENSITY = 5.976 GRAMS/CC
A = 6.728 ANGSTROMS
B = 10.638 ANGSTROMS
C = 10.620 ANGSTROMS
ALPHA = 118.774 DEGREES
BETA = 89.557 DEGREES
GAMMA = 89.571 DEGREES
GRADIENT NORM = 4.82152 = 0.71875 PER ATOM
NO. OF FILLED LEVELS = 117
IONIZATION POTENTIAL = 8.923463 EV
HOMO LUMO ENERGIES (EV) = -8.923 0.578
MOLECULAR WEIGHT = 2397.3741
Pressure required to constrain translation vectors
Tv( 46) Pressure: 0.08 GPa
Tv( 47) Pressure: 0.18 GPa
Tv( 48) Pressure: 0.35 GPa
SCF CALCULATIONS = 14
WALL-CLOCK TIME = 3 MINUTES AND 51.639 SECONDS
COMPUTATION TIME = 3 MINUTES AND 47.764 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Thallium(i) nitrate (TlNO3)
h=-58.3 hr=crc
Tl -4.11729863 +1 9.75478492 +1 -0.64506601 +1
Tl -3.68697808 +1 8.53253227 +1 4.79148859 +1
Tl -4.30111688 +1 4.28674939 +1 -2.68566072 +1
Tl 0.24905601 +1 2.02108346 +1 3.32201491 +1
Tl -4.15558036 +1 0.38119110 +1 -0.23870049 +1
Tl 4.20283880 +1 5.85190998 +1 2.19928260 +1
Tl -4.11563669 +1 2.66557990 +1 3.09799330 +1
Tl 0.13965019 +1 5.92756377 +1 1.54515225 +1
Tl -3.94452437 +1 6.17760132 +1 1.22543590 +1
N -1.50893304 +1 8.93558982 +1 2.08697896 +1
O -1.64092177 +1 10.16658868 +1 2.09371525 +1
O -2.19742609 +1 8.18969113 +1 2.80123729 +1
O -0.65053570 +1 8.43124168 +1 1.31111066 +1
N -6.15352209 +1 3.73468983 +1 -0.07453128 +1
O -6.74625272 +1 3.10419433 +1 -0.96278583 +1
O -6.54891100 +1 3.75908245 +1 1.09980389 +1
O -5.10244121 +1 4.35823212 +1 -0.38705361 +1
N 2.25761039 +1 2.93395309 +1 0.59830745 +1
O 3.27800967 +1 2.45209210 +1 1.10577446 +1
O 1.17953462 +1 3.00804693 +1 1.21063898 +1
O 2.32929857 +1 3.37993642 +1 -0.58052539 +1
N -2.19688337 +1 -0.62272664 +1 2.78665538 +1
O -3.23688508 +1 -0.69135050 +1 2.11946504 +1
O -2.25178331 +1 -0.86691717 +1 4.01660761 +1
O -1.10206355 +1 -0.30920787 +1 2.27378575 +1
N 2.20784514 +1 8.88850011 +1 2.96505537 +1
O 2.76167013 +1 7.86277572 +1 3.38639908 +1
O 1.19915046 +1 9.32074996 +1 3.57615146 +1
O -1.62969498 +1 8.15306833 +1 6.99653058 +1
N -6.45288258 +1 7.01140909 +1 -1.57822871 +1
O -6.26449392 +1 8.04595103 +1 -0.92339125 +1
O -7.32067470 +1 6.19550594 +1 -1.18465016 +1
O -5.79669678 +1 6.75891242 +1 -2.60944737 +1
N -2.05379873 +1 3.11392237 +1 0.41873149 +1
O -2.84273311 +1 2.33741909 +1 1.01802401 +1
O -1.33392081 +1 2.65654471 +1 -0.49137915 +1
O -1.98783194 +1 4.30485180 +1 0.73787012 +1
N -1.76733318 +1 5.28620148 +1 4.24049331 +1
O 2.25838157 +1 6.48956448 +1 0.42875328 +1
O -0.66624008 +1 5.74127012 +1 3.87220474 +1
O -2.63504226 +1 4.97815135 +1 3.41796799 +1
N -1.92897939 +1 7.07746663 +1 -1.37861232 +1
O -2.99849477 +1 7.29595206 +1 -0.75163856 +1
O -1.74419650 +1 7.65904621 +1 -2.46660558 +1
O -1.08373179 +1 6.29752068 +1 -0.93070277 +1
Tv 4.24737282 +1 1.33456263 +1 -5.04459367 +1
Tv 4.59462853 +1 7.65323040 +1 5.78695098 +1
Tv 3.89275101 +1 -9.86471127 +1 0.55822039 +1