SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 16:17:04 2021
No. of days remaining = 364
Empirical Formula: C8 H56 N8 Sn4 F16 = 92 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Diammonium tetrafluoro-dimethyl-tin(iv) (LEVHUP)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1212.76863 KCAL/MOL = -5074.22395 KJ/MOL
H.o.F. per unit cell = -303.19216 KCAL, for 4 unit cells, unit cell = C2 H14 N2 Sn1 F4
TOTAL ENERGY = -11050.25448 EV
ELECTRONIC ENERGY = -18533784.95330 EV
CORE-CORE REPULSION = 18522734.69882 EV
VOLUME OF UNIT CELL = 918.893 CUBIC ANGSTROMS
DENSITY = 1.885 GRAMS/CC
A = 8.540 ANGSTROMS
B = 10.456 ANGSTROMS
C = 10.327 ANGSTROMS
ALPHA = 90.561 DEGREES
BETA = 85.197 DEGREES
GAMMA = 90.151 DEGREES
GRADIENT NORM = 30.28440 = 3.15737 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 7.888157 EV
HOMO LUMO ENERGIES (EV) = -7.888 2.100
MOLECULAR WEIGHT = 1043.3184
Pressure required to constrain translation vectors
Tv( 93) Pressure: -0.92 GPa
Tv( 94) Pressure: -0.03 GPa
Tv( 95) Pressure: -0.14 GPa
SCF CALCULATIONS = 14
WALL-CLOCK TIME = 1 MINUTE AND 29.316 SECONDS
COMPUTATION TIME = 1 MINUTE AND 28.652 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Diammonium tetrafluoro-dimethyl-tin(iv) (LEVHUP)
Sn -0.10878712 +1 0.00811708 +1 -0.05506329 +1
C 2.05570974 +1 0.10936728 +1 0.30283809 +1
F 0.06318692 +1 1.81098182 +1 -1.01395335 +1
F 0.25356725 +1 -1.02458802 +1 -1.78344096 +1
C -2.24760423 +1 0.08407204 +1 -0.52477181 +1
F -0.26673623 +1 -1.83120895 +1 0.81344102 +1
F -0.42853359 +1 0.89747033 +1 1.75643257 +1
Sn 4.00520072 +1 -5.26314881 +1 1.60204031 +1
C 6.19139157 +1 -5.11842862 +1 1.61353392 +1
F 4.00161962 +1 -3.23523905 +1 1.22783705 +1
F 4.33102098 +1 -6.30017730 +1 -0.15233076 +1
C 1.93641231 +1 -5.15516659 +1 0.87410620 +1
F 3.81900180 +1 -7.03407633 +1 2.56747189 +1
F 3.72294007 +1 -4.64296527 +1 3.51567739 +1
Sn 2.81393547 +1 0.22288064 +1 6.49014661 +1
C 0.78084970 +1 -0.01073964 +1 5.70400682 +1
F 2.37472157 +1 1.45567691 +1 8.02663957 +1
C 4.90730861 +1 -0.22027251 +1 6.96709440 +1
F 3.28702697 +1 -0.74729980 +1 4.71592418 +1
F 3.14456008 +1 2.03627023 +1 5.64425538 +1
F 2.36460894 +1 -1.27977335 +1 7.81500803 +1
Sn -1.25661616 +1 -5.10279017 +1 5.22822798 +1
C -3.35494051 +1 -5.08235184 +1 4.56920713 +1
F -1.60201012 +1 -4.13841369 +1 6.98300784 +1
C 0.87040358 +1 -5.26961909 +1 5.74531738 +1
F -0.79827427 +1 -6.00711713 +1 3.44898584 +1
F -0.97281902 +1 -3.29384727 +1 4.33683953 +1
F -1.55111302 +1 -6.90633915 +1 6.14165121 +1
N 2.55693543 +1 2.56633813 +1 -1.91927608 +1
H 2.81500914 +1 2.25757024 +1 -0.97679846 +1
H 3.36803520 +1 2.99844508 +1 -2.37430494 +1
H 2.25713338 +1 1.75612164 +1 -2.46771184 +1
H 1.79743712 +1 3.24603652 +1 -1.86719362 +1
N -1.52587556 +1 -2.67783201 +1 -3.00098948 +1
H -2.14830267 +1 -2.34819814 +1 -2.25729107 +1
H -0.69758181 +1 -3.09281231 +1 -2.57221648 +1
H -2.00318961 +1 -3.37756594 +1 -3.57110097 +1
H -1.24352751 +1 -1.87819127 +1 -3.58277983 +1
N -2.62152649 +1 2.83081739 +1 1.80164168 +1
H -1.76992272 +1 3.13567300 +1 1.32879589 +1
H -3.31989409 +1 3.58193575 +1 1.76905123 +1
H -2.99132060 +1 2.00323075 +1 1.32354634 +1
H -2.42698481 +1 2.60790398 +1 2.77950799 +1
N 1.49576706 +1 -2.49763932 +1 3.36453560 +1
H 2.44316890 +1 -2.27564254 +1 3.04487896 +1
H 0.82754696 +1 -1.85463318 +1 2.93358503 +1
H 1.26760357 +1 -3.46508428 +1 3.10625762 +1
H 1.43941417 +1 -2.39651872 +1 4.38379937 +1
N -2.74842257 +1 -2.76100271 +1 2.02492687 +1
H -2.78053057 +1 -2.55983598 +1 1.02234837 +1
H -3.70069467 +1 -2.85091469 +1 2.38683323 +1
H -2.27341140 +1 -1.99301529 +1 2.51496623 +1
H -2.25757980 +1 -3.64518293 +1 2.18696133 +1
N 1.38457974 +1 2.53299926 +1 3.30371866 +1
H 1.51654216 +1 2.75618233 +1 2.31700004 +1
H 0.38949394 +1 2.40196120 +1 3.50526101 +1
H 1.74795194 +1 3.30361251 +1 3.88320754 +1
H 1.89224539 +1 1.67415372 +1 3.53001122 +1
N 2.46416609 +1 -2.85408299 +1 -1.46504689 +1
H 1.71149874 +1 -3.36830732 +1 -0.99630817 +1
H 3.21266479 +1 -3.50292519 +1 -1.70869945 +1
H 2.82273334 +1 -2.13438329 +1 -0.82068561 +1
H 2.10527079 +1 -2.40392761 +1 -2.30813925 +1
N -1.50655445 +1 2.36721721 +1 -3.22669147 +1
H -2.30267520 +1 2.05337403 +1 -2.66813539 +1
H -0.84585798 +1 1.60109517 +1 -3.34287110 +1
H -1.05503658 +1 3.15981365 +1 -2.76297778 +1
H -1.83739717 +1 2.67432366 +1 -4.14958299 +1
H 2.58768571 +1 0.02923664 +1 -0.64027723 +1
H 2.36034226 +1 -0.70251012 +1 0.95147187 +1
H 2.30708481 +1 1.04697923 +1 0.78340926 +1
H -2.49315272 +1 -0.63583118 +1 -1.29601240 +1
H -2.81780264 +1 -0.15622343 +1 0.36625214 +1
H -2.53002546 +1 1.07230283 +1 -0.86820935 +1
H 6.59070590 +1 -5.17457591 +1 0.60767354 +1
H 6.58842215 +1 -5.94459075 +1 2.19738437 +1
H 6.50457333 +1 -4.19390298 +1 2.08499892 +1
H 1.86092744 +1 -5.47597234 +1 -0.15696765 +1
H 1.33285942 +1 -5.81894943 +1 1.48617719 +1
H 1.54022346 +1 -4.15145053 +1 0.97144122 +1
H 0.74581138 +1 0.14620625 +1 4.63397060 +1
H 0.39469156 +1 -0.99918940 +1 5.92486071 +1
H 0.14336806 +1 0.72383147 +1 6.18808616 +1
H 5.52793765 +1 0.17048169 +1 6.16418255 +1
H 5.07686419 +1 -1.28516524 +1 7.06911505 +1
H 5.19430885 +1 0.27819238 +1 7.88773550 +1
H -3.40321189 +1 -5.10085492 +1 3.48812860 +1
H -3.88792832 +1 -5.94687595 +1 4.94776245 +1
H -3.83658968 +1 -4.18435865 +1 4.93387251 +1
H 1.46751581 +1 -5.15068525 +1 4.84929499 +1
H 1.08140207 +1 -6.23035221 +1 6.19894611 +1
H 1.12733795 +1 -4.48578091 +1 6.44668317 +1
Tv -8.10007848 +1 -0.06524275 +1 -2.70602341 +1
Tv 0.08460959 +1 10.44771004 +1 -0.41791082 +1
Tv 2.44007938 +1 -0.52174291 +1 -10.02053490 +1