SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 03:31:02 2021
No. of days remaining = 364
Empirical Formula: C8 H40 N4 O24 Te2 = 78 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Telluric acid bis(glycine) monohydrate (BINFAF10)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1305.09825 KCAL/MOL = -5460.53108 KJ/MOL
H.o.F. per unit cell = -652.54913 KCAL, for 2 unit cells, unit cell = C4 H20 N2 O12 Te1
TOTAL ENERGY = -9871.39308 EV
ELECTRONIC ENERGY = -33998837.84173 EV
CORE-CORE REPULSION = 33988966.44865 EV
VOLUME OF UNIT CELL = 596.127 CUBIC ANGSTROMS
DENSITY = 2.317 GRAMS/CC
A = 12.295 ANGSTROMS
B = 6.972 ANGSTROMS
C = 7.503 ANGSTROMS
ALPHA = 67.966 DEGREES
BETA = 89.675 DEGREES
GAMMA = 89.942 DEGREES
GRADIENT NORM = 128.20061 = 14.51586 PER ATOM
NO. OF FILLED LEVELS = 124
IONIZATION POTENTIAL = 11.408746 EV
HOMO LUMO ENERGIES (EV) = -11.409 -2.720
MOLECULAR WEIGHT = 831.6164
Pressure required to constrain translation vectors
Tv( 79) Pressure: -1.90 GPa
Tv( 80) Pressure: -0.02 GPa
Tv( 81) Pressure: 4.49 GPa
SCF CALCULATIONS = 847
WALL-CLOCK TIME = 2 HOURS 44 MINUTES AND 17.335 SECONDS
COMPUTATION TIME = 2 HOURS 41 MINUTES AND 5.648 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Telluric acid bis(glycine) monohydrate (BINFAF10)
Te 0.02712179 +1 -0.09740693 +1 0.08020348 +1
O -0.23477149 +1 -1.34660332 +1 -1.30640243 +1
O -0.76991647 +1 1.21347517 +1 -0.92664227 +1
O -1.65115550 +1 -0.57823431 +1 0.79254573 +1
H -1.64018982 +1 1.74378593 +1 -0.50340717 +1
H 0.58444873 +1 -1.92586132 +1 -1.55861415 +1
H -1.78613867 +1 -0.56703498 +1 1.78902960 +1
O 0.26284935 +1 1.16941148 +1 1.44814770 +1
O 0.81901735 +1 -1.41706155 +1 1.07003498 +1
O 1.70180149 +1 0.39491190 +1 -0.63168326 +1
H -0.57833673 +1 1.74978545 +1 1.69572247 +1
H 1.70333046 +1 -1.95343605 +1 0.64102480 +1
H 1.84060351 +1 0.37482454 +1 -1.62637908 +1
Te -7.71822119 +1 -3.22354866 +1 2.17969195 +1
O -9.47629900 +1 -2.56961534 +1 2.34999461 +1
O -8.31185015 +1 -4.95338463 +1 2.33425914 +1
O -7.94047201 +1 -3.30761736 +1 0.30997941 +1
H -8.06974453 +1 -5.66953273 +1 1.52456930 +1
H -9.60343633 +1 -1.79394738 +1 3.02535167 +1
H -7.14425069 +1 -3.13469433 +1 -0.28165162 +1
O -5.96637877 +1 -3.90460353 +1 2.01154658 +1
O -7.12669348 +1 -1.49984111 +1 2.02559903 +1
O -7.49227380 +1 -3.14828831 +1 4.05107364 +1
H -5.84449407 +1 -4.68850758 +1 1.33742770 +1
H -7.36549199 +1 -0.76467442 +1 2.84257953 +1
H -8.28281024 +1 -3.32454411 +1 4.64708589 +1
O -0.24176218 +1 -5.24859188 +1 -0.32647138 +1
O 0.68949545 +1 -5.08962298 +1 1.68591401 +1
N -2.04906812 +1 -3.33986588 +1 0.06103967 +1
C -0.16733678 +1 -4.76765996 +1 0.83135576 +1
C -1.18920144 +1 -3.72914639 +1 1.22079478 +1
H -0.66718424 +1 -2.82313543 +1 1.62530129 +1
H -1.84822234 +1 -4.13493561 +1 2.04679044 +1
H -2.46038764 +1 -4.18080425 +1 -0.38493943 +1
H -2.82128052 +1 -2.71534786 +1 0.39994458 +1
H -1.49586312 +1 -2.80905971 +1 -0.63736062 +1
O -6.32888398 +1 -1.16380687 +1 -4.41354848 +1
O -4.24090203 +1 -0.43722618 +1 -4.60793420 +1
N -5.92151989 +1 -3.49695700 +1 -5.64383147 +1
C -5.14373411 +1 -1.27653806 +1 -4.81899078 +1
C -4.79703943 +1 -2.50852665 +1 -5.62011304 +1
H -3.88213039 +1 -2.99062655 +1 -5.18500922 +1
H -4.54355440 +1 -2.21068962 +1 -6.68230035 +1
H -6.80051157 +1 -3.04168065 +1 -5.95030460 +1
H -5.68625976 +1 -4.27245898 +1 -6.31174151 +1
H -6.05212286 +1 -3.91609524 +1 -4.70444010 +1
O -1.12980593 +1 -0.38761771 +1 5.45810067 +1
O -2.04661002 +1 -0.55085070 +1 3.44194309 +1
N 0.66672525 +1 -2.33056400 +1 5.09252697 +1
C -1.19183937 +1 -0.86917166 +1 4.29419638 +1
C -0.15665791 +1 -1.90279441 +1 3.91786608 +1
H -0.66935971 +1 -2.79741413 +1 3.47828938 +1
H 0.52835177 +1 -1.48537382 +1 3.11934540 +1
H 1.09002440 +1 -1.50855229 +1 5.56080902 +1
H 1.43007978 +1 -2.97306872 +1 4.76534329 +1
H 0.08116743 +1 -2.85507102 +1 5.76880360 +1
O -3.76900991 +1 -2.09882777 +1 -1.52645020 +1
O -5.84495770 +1 -2.84760793 +1 -1.29440089 +1
N -4.19113832 +1 0.25085429 +1 -0.31686926 +1
C -4.95131085 +1 -1.99732206 +1 -1.09938152 +1
C -5.29506693 +1 -0.76068897 +1 -0.30225065 +1
H -6.22757654 +1 -0.29852076 +1 -0.71796392 +1
H -5.51946120 +1 -1.04513123 +1 0.77076121 +1
H -3.30352838 +1 -0.17565093 +1 0.00689190 +1
H -4.44598141 +1 1.04938305 +1 0.31634366 +1
H -4.06357971 +1 0.63480901 +1 -1.27099884 +1
O -1.37179276 +1 -0.51936175 +1 -3.59872299 +1
H -2.31646613 +1 -0.66685223 +1 -3.65259368 +1
H -1.07835031 +1 -0.83312170 +1 -2.73198504 +1
O 2.57615628 +1 -3.53742115 +1 3.52565531 +1
H 2.09157199 +1 -3.74939002 +1 2.72412035 +1
H 3.29168950 +1 -2.93371549 +1 3.28312013 +1
O 1.42845767 +1 0.38981095 +1 3.73992070 +1
H 2.34436915 +1 0.66261078 +1 3.78933989 +1
H 1.08957017 +1 0.68654344 +1 2.88109364 +1
O -3.93165463 +1 -2.17874524 +1 1.67458241 +1
H -3.41659727 +1 -2.03017724 +1 2.46996782 +1
H -4.65090654 +1 -2.78411038 +1 1.90418567 +1
Tv 10.19883574 +1 3.02561460 +1 6.16358645 +1
Tv 3.89562073 +1 -2.27208362 +1 -5.31672378 +1
Tv 1.43672235 +1 5.44019940 +1 -4.96299678 +1