SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 17:44:04 2021
No. of days remaining = 364
Empirical Formula: C8 H32 N8 O4 Tc2 I2 = 56 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
trans-Dioxo-bis(ethylenediamine)-technetium iodide (BEWREA)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -224.61920 KCAL/MOL = -939.80672 KJ/MOL
H.o.F. per unit cell = -112.30960 KCAL, for 2 unit cells, unit cell = C4 H16 N4 O2 Tc1 I1
TOTAL ENERGY = -4957.19205 EV
ELECTRONIC ENERGY = -12954344.48626 EV
CORE-CORE REPULSION = 12949387.29421 EV
VOLUME OF UNIT CELL = 540.621 CUBIC ANGSTROMS
DENSITY = 2.322 GRAMS/CC
A = 5.579 ANGSTROMS
B = 10.376 ANGSTROMS
C = 9.359 ANGSTROMS
ALPHA = 91.882 DEGREES
BETA = 86.834 DEGREES
GAMMA = 90.967 DEGREES
GRADIENT NORM = 36.55553 = 4.88494 PER ATOM
NO. OF FILLED LEVELS = 78
IONIZATION POTENTIAL = 8.250437 EV
HOMO LUMO ENERGIES (EV) = -8.250 0.116
MOLECULAR WEIGHT = 756.0134
Pressure required to constrain translation vectors
Tv( 57) Pressure: 0.02 GPa
Tv( 58) Pressure: -0.29 GPa
Tv( 59) Pressure: -0.05 GPa
SCF CALCULATIONS = 94
WALL-CLOCK TIME = 13 MINUTES AND 55.457 SECONDS
COMPUTATION TIME = 13 MINUTES AND 37.861 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
trans-Dioxo-bis(ethylenediamine)-technetium iodide (BEWREA)
Tc -0.08324378 +1 0.00669166 +1 0.03446265 +1
O 1.62429996 +1 -0.02863679 +1 0.10301596 +1
N -0.00879492 +1 2.19030222 +1 0.17779774 +1
N -0.07692635 +1 0.32968841 +1 -2.05339352 +1
C 0.36735370 +1 2.61605142 +1 -1.21593334 +1
C -0.43820381 +1 1.77938100 +1 -2.21729256 +1
H -0.92084744 +1 2.59952812 +1 0.44852333 +1
H -0.76580878 +1 -0.23336041 +1 -2.60925804 +1
H 1.46744754 +1 2.46767284 +1 -1.34924939 +1
H 0.18314893 +1 3.69939666 +1 -1.38205241 +1
H -0.23570515 +1 2.11734973 +1 -3.25739820 +1
H -1.53735472 +1 1.90880158 +1 -2.06943955 +1
O -1.79036110 +1 0.04172387 +1 -0.03306200 +1
N -0.16127854 +1 -2.17089351 +1 -0.07852307 +1
N -0.11896421 +1 -0.27504949 +1 2.12825190 +1
C -0.53891954 +1 -2.58066136 +1 1.32096792 +1
H 0.74849757 +1 -2.59042083 +1 -0.34094811 +1
C 0.24435869 +1 -1.71900937 +1 2.31985069 +1
H 0.55993295 +1 0.29678907 +1 2.68445632 +1
H -1.64206467 +1 -2.45083930 +1 1.44484642 +1
H -0.33393045 +1 -3.65834118 +1 1.50124612 +1
H 0.02965860 +1 -2.04258461 +1 3.36172148 +1
H 1.34704304 +1 -1.84425366 +1 2.19292177 +1
Tc -3.96208427 +1 0.98831983 +1 3.36217656 +1
O -5.57896240 +1 1.50342838 +1 3.15101602 +1
N -3.86118431 +1 1.84222175 +1 5.29763501 +1
N -3.27885706 +1 2.92761697 +1 2.66747249 +1
C -3.08262341 +1 3.11435635 +1 5.12543472 +1
C -3.53654297 +1 3.82992621 +1 3.84581708 +1
H -3.35942914 +1 1.26672071 +1 6.01614939 +1
H -4.79743599 +1 2.02737515 +1 5.77167215 +1
H -2.27243792 +1 2.93465940 +1 2.41859828 +1
H -1.99196536 +1 2.87108931 +1 5.09441446 +1
H -3.19559665 +1 3.77659058 +1 6.01257539 +1
H -3.00367466 +1 4.80108266 +1 3.74451701 +1
H -4.62647708 +1 4.07378038 +1 3.87838434 +1
O -2.34595137 +1 0.47308904 +1 3.56150756 +1
N -4.06044390 +1 0.08648453 +1 1.44516054 +1
N -4.68760193 +1 -0.90899737 +1 4.10512431 +1
C -4.86466570 +1 -1.16372226 +1 1.65002196 +1
H -4.54505125 +1 0.65208679 +1 0.70460739 +1
H -3.12353462 +1 -0.13525223 +1 0.98381124 +1
C -4.44666867 +1 -1.85213667 +1 2.95713865 +1
H -5.69543605 +1 -0.87443172 +1 4.34580364 +1
H -5.95029016 +1 -0.89886566 +1 1.65749261 +1
H -4.74607755 +1 -1.86320834 +1 0.79126788 +1
H -5.00959512 +1 -2.80279701 +1 3.08179758 +1
H -3.36463901 +1 -2.13012892 +1 2.94426760 +1
I -0.01534731 +1 -4.72612303 +1 4.69377489 +1
I 3.19655847 +1 -4.26286504 +1 0.97647909 +1
H 0.68531417 +1 2.58117320 +1 0.84194878 +1
H 0.85280215 +1 0.15079063 +1 -2.56034817 +1
H -0.86026145 +1 -2.56990358 +1 -0.73599707 +1
H -1.05432790 +1 -0.07774601 +1 2.61757094 +1
H -3.77459420 +1 3.30695320 +1 1.83854836 +1
H -4.21434912 +1 -1.27496256 +1 4.95270456 +1
Tv -3.72389614 +1 -0.14000468 +1 -4.15176133 +1
Tv 7.76269460 +1 -1.70889796 +1 -6.66982256 +1
Tv 0.42909790 +1 9.24556524 +1 -1.39114463 +1