SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 14:39:40 2021
No. of days remaining = 364
Empirical Formula: C12 H48 O12 Te4 Na4 = 80 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
catena-(hexakis(mu-2-Methanolato)-di-sodium ditelluride) (ZOMWON)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -823.44375 KCAL/MOL = -3445.28865 KJ/MOL
H.o.F. per unit cell = -205.86094 KCAL, for 4 unit cells, unit cell = C3 H12 O3 Te1 Na1
TOTAL ENERGY = -6732.35444 EV
ELECTRONIC ENERGY = -14351741.09464 EV
CORE-CORE REPULSION = 14345008.74020 EV
VOLUME OF UNIT CELL = 810.712 CUBIC ANGSTROMS
DENSITY = 2.021 GRAMS/CC
A = 13.967 ANGSTROMS
B = 8.250 ANGSTROMS
C = 8.151 ANGSTROMS
ALPHA = 120.293 DEGREES
BETA = 89.056 DEGREES
GAMMA = 91.507 DEGREES
GRADIENT NORM = 4.87788 = 0.54536 PER ATOM
NO. OF FILLED LEVELS = 98
IONIZATION POTENTIAL = 9.020076 EV
HOMO LUMO ENERGIES (EV) = -9.020 1.094
MOLECULAR WEIGHT = 986.8631
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.13 GPa
Tv( 82) Pressure: -0.03 GPa
Tv( 83) Pressure: 0.18 GPa
SCF CALCULATIONS = 10
WALL-CLOCK TIME = 54.410 SECONDS
COMPUTATION TIME = 53.472 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
catena-(hexakis(mu-2-Methanolato)-di-sodium ditelluride) (ZOMWON)
Te 0.30529740 +1 0.12607649 +1 -0.11177623 +1
Na -4.07032825 +1 -5.53768228 +1 -2.54415168 +1
O -2.85395600 +1 -3.03637260 +1 -2.88947337 +1
C -2.92354008 +1 -2.26809516 +1 -1.71480290 +1
H -3.07148084 +1 -2.43653259 +1 -3.71656038 +1
H -2.17886266 +1 -1.46296949 +1 -1.75460418 +1
H -2.69757031 +1 -2.94982480 +1 -0.88461105 +1
H -3.93366275 +1 -1.85779622 +1 -1.59481515 +1
O -2.06208570 +1 -6.16942546 +1 -3.93324878 +1
O -2.37814354 +1 -5.67702949 +1 -0.69812383 +1
O 1.40481773 +1 -6.24986512 +1 -1.80680476 +1
O 0.61374211 +1 -3.03947643 +1 -0.62338820 +1
O 0.97735077 +1 -3.66809464 +1 -3.87434859 +1
O -5.90625253 +1 -4.77472471 +1 -4.53672704 +1
O -5.33817228 +1 -7.74616608 +1 -2.79574666 +1
O -6.10940143 +1 -4.88898817 +1 -1.20613645 +1
C -2.06688926 +1 -5.47207109 +1 -5.13400165 +1
H -1.86030876 +1 -7.36000017 +1 -4.15396364 +1
C -2.04105587 +1 -7.01084509 +1 -0.50707092 +1
H -2.66291671 +1 -5.17549112 +1 0.38656106 +1
Na 2.77550277 +1 -4.11618399 +1 -2.19080020 +1
C 1.59099857 +1 -7.07614706 +1 -2.90787355 +1
H 1.60606431 +1 -6.89705571 +1 -0.79312686 +1
C 0.58049566 +1 -3.70649474 +1 0.61182714 +1
H 0.46944907 +1 -2.00895132 +1 -0.48028223 +1
C 0.58446226 +1 -2.33552241 +1 -3.88807849 +1
H 1.23931148 +1 -4.02962837 +1 -5.01923220 +1
Na -7.44447661 +1 -6.28408466 +1 -2.84092001 +1
H -6.01755040 +1 -3.75398538 +1 -4.84163495 +1
H -4.97511977 +1 -8.54479173 +1 -3.61789631 +1
H -6.04710092 +1 -5.09342885 +1 -0.00499877 +1
H -1.07107230 +1 -5.52898656 +1 -5.59570059 +1
H -2.32591320 +1 -4.42111182 +1 -4.93799547 +1
H -2.81051610 +1 -5.91206497 +1 -5.81398586 +1
H -1.12660050 +1 -7.07262283 +1 0.10116872 +1
H -1.87070409 +1 -7.48410733 +1 -1.48460599 +1
H -2.85804394 +1 -7.53118770 +1 0.01411653 +1
H 0.86730626 +1 -7.90377345 +1 -2.87245168 +1
H 1.44163081 +1 -6.49367400 +1 -3.82799161 +1
H 2.61222863 +1 -7.48437550 +1 -2.89335891 +1
H -0.41533693 +1 -3.60814480 +1 1.05947767 +1
H 0.79817834 +1 -4.76283905 +1 0.40418258 +1
H 1.34678990 +1 -3.29673040 +1 1.28124527 +1
H -0.34915537 +1 -2.23392083 +1 -4.46127502 +1
H 0.42227380 +1 -1.99799911 +1 -2.85419352 +1
H 1.37012590 +1 -1.72234110 +1 -4.35170300 +1
Na -0.63897012 +1 -4.85121647 +1 -2.35579804 +1
C -5.69526824 +1 -5.58990383 +1 -5.65795163 +1
H -6.59831572 +1 -5.60729287 +1 -6.28028562 +1
H -5.48089578 +1 -6.60067044 +1 -5.28577127 +1
H -4.83912450 +1 -5.21965611 +1 -6.23578217 +1
O -9.13822864 +1 -7.35707018 +1 -1.38004757 +1
O -8.82301986 +1 -7.40219557 +1 -4.65232651 +1
O -9.68918586 +1 -4.44047165 +1 -3.04349341 +1
C -6.47384104 +1 -3.56598029 +1 -1.42805301 +1
C -5.38382229 +1 -8.35495169 +1 -1.54679783 +1
C -9.37471392 +1 -6.46895035 +1 -0.34126932 +1
H -8.98726537 +1 -8.50907208 +1 -0.92138705 +1
C -8.45142416 +1 -8.73859211 +1 -4.58297674 +1
H -8.93535686 +1 -7.07199627 +1 -5.82990928 +1
C -9.51090417 +1 -3.85115052 +1 -4.30847055 +1
H -10.04060053 +1 -3.73627249 +1 -2.37738374 +1
H -7.50139319 +1 -3.40383610 +1 -1.07013846 +1
H -6.42134402 +1 -3.35289516 +1 -2.50526411 +1
H -5.78496198 +1 -2.89877193 +1 -0.89086675 +1
H -6.12737646 +1 -9.16496926 +1 -1.55703423 +1
H -5.66475336 +1 -7.60180892 +1 -0.79650840 +1
H -4.39696367 +1 -8.77058879 +1 -1.29763814 +1
H -8.47630826 +1 -6.38937114 +1 0.28778415 +1
H -9.62350427 +1 -5.48084640 +1 -0.75670341 +1
H -10.21556335 +1 -6.82947607 +1 0.26878146 +1
H -7.47085245 +1 -8.87326561 +1 -5.06300201 +1
H -8.39072751 +1 -9.04371751 +1 -3.52847305 +1
H -9.19749314 +1 -9.35966948 +1 -5.09902610 +1
H -8.79589060 +1 -3.02260092 +1 -4.23494776 +1
H -9.10984900 +1 -4.63865385 +1 -4.95923298 +1
H -10.47565697 +1 -3.50402362 +1 -4.69715253 +1
Te -3.68962910 +1 -1.15531685 +1 -5.38096486 +1
Te -6.07550858 +1 -1.78013106 +1 -5.56305543 +1
Te 2.69276518 +1 0.75790244 +1 -0.00594518 +1
Tv 13.61558819 +1 2.95447028 +1 0.98617453 +1
Tv -1.89980579 +1 7.99046262 +1 -0.78214588 +1
Tv 0.34943038 +1 -3.43957378 +1 7.38112393 +1