SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 01:11:56 2021
No. of days remaining = 364
Empirical Formula: C38 H46 N6 Sn4 Cl8 = 102 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Terpyridyl(dimethyl)chlorotin(iv) dimethyl(trichloro)stannate(iv) (SNTPYR10)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -203.64617 KCAL/MOL = -852.05556 KJ/MOL
H.o.F. per unit cell = -101.82308 KCAL, for 2 unit cells, unit cell = C19 H23 N3 Sn2 Cl4
TOTAL ENERGY = -8907.93212 EV
ELECTRONIC ENERGY = -30770923.86688 EV
CORE-CORE REPULSION = 30762015.93476 EV
VOLUME OF UNIT CELL = 1089.569 CUBIC ANGSTROMS
DENSITY = 2.050 GRAMS/CC
A = 10.040 ANGSTROMS
B = 8.943 ANGSTROMS
C = 14.959 ANGSTROMS
ALPHA = 114.654 DEGREES
BETA = 64.668 DEGREES
GAMMA = 107.916 DEGREES
GRADIENT NORM = 11.76738 = 1.16514 PER ATOM
NO. OF FILLED LEVELS = 150
IONIZATION POTENTIAL = 9.440892 EV
HOMO LUMO ENERGIES (EV) = -9.441 -1.705
MOLECULAR WEIGHT = 1345.2056
Pressure required to constrain translation vectors
Tv( 103) Pressure: 0.38 GPa
Tv( 104) Pressure: 0.22 GPa
Tv( 105) Pressure: 0.43 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 7 MINUTES AND 34.390 SECONDS
COMPUTATION TIME = 7 MINUTES AND 23.373 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Terpyridyl(dimethyl)chlorotin(iv) dimethyl(trichloro)stannate(iv) (SNTPYR10)
Sn -0.22151312 +1 0.03330427 +1 0.24722182 +1
Cl 4.42217077 +1 -0.79126772 +1 0.06766845 +1
Cl 1.86966126 +1 5.38109682 +1 -0.37062883 +1
C -0.38066066 +1 7.77375229 +1 -0.91010254 +1
C -0.64684429 +1 4.27375338 +1 -2.26570148 +1
Sn -0.56387175 +1 5.66206165 +1 -0.65201727 +1
Cl -0.79442064 +1 5.03498744 +1 1.62638285 +1
Cl 6.81504043 +1 -5.84799024 +1 -7.59512276 +1
Cl 1.67551713 +1 -0.01122795 +1 -6.20081067 +1
Cl 4.22393862 +1 -6.19052736 +1 -5.58083012 +1
C 6.49709821 +1 -8.53468768 +1 -4.89028293 +1
C 6.74522323 +1 -5.04556217 +1 -3.68474513 +1
Sn 6.66236803 +1 -6.44005074 +1 -5.29426486 +1
Cl -2.05514971 +1 1.60925872 +1 -0.02744031 +1
C 2.01171703 +1 -2.27459760 +1 0.83954697 +1
C 2.67358730 +1 -3.18178264 +1 1.68794599 +1
C 2.59143067 +1 -3.04702455 +1 3.06340831 +1
C 1.84618603 +1 -1.99264512 +1 3.59151119 +1
C 1.25783840 +1 -1.08597541 +1 2.71570617 +1
C 0.58145879 +1 0.13599740 +1 3.21707987 +1
C 0.71024460 +1 0.56053463 +1 4.53917686 +1
C 0.09956770 +1 1.74946234 +1 4.94182197 +1
C -0.60196848 +1 2.49139861 +1 4.00317932 +1
C -0.71069675 +1 2.01550167 +1 2.69420157 +1
C -1.50723271 +1 -1.59719199 +1 -0.26710944 +1
C 1.03025469 +1 1.15732427 +1 -1.06577885 +1
C 1.27987732 +1 -1.93365514 +1 -2.73904979 +1
C 2.21229938 +1 -2.75908969 +1 -3.37755906 +1
C 3.13334497 +1 -3.44572459 +1 -2.59213622 +1
C 3.09668075 +1 -3.30412656 +1 -1.20624153 +1
C 2.12204059 +1 -2.47182391 +1 -0.63415816 +1
N 1.23514023 +1 -1.80460012 +1 -1.40267622 +1
N 1.28486377 +1 -1.24263253 +1 1.35144635 +1
N -0.13612331 +1 0.85469953 +1 2.29302058 +1
Cl -2.82570009 +1 -3.48048632 +1 -3.11934999 +1
C 0.78078515 +1 -6.00939940 +1 -3.03701653 +1
C 0.09670054 +1 -5.07981571 +1 -3.84458702 +1
C 0.13054468 +1 -5.19005776 +1 -5.22397688 +1
C 0.86238301 +1 -6.23136749 +1 -5.79580084 +1
C 1.48229885 +1 -7.15389755 +1 -4.95858916 +1
C 2.14983399 +1 -8.35852584 +1 -5.51282181 +1
C 1.99888078 +1 -8.73292507 +1 -6.84797773 +1
C 2.57547100 +1 -9.91914574 +1 -7.30294878 +1
C 3.28923544 +1 -10.69793971 +1 -6.40355697 +1
C 3.44681170 +1 -10.26026105 +1 -5.08679399 +1
C 4.34681164 +1 -6.91394973 +1 -1.97142537 +1
C 1.53900049 +1 -9.39469485 +1 -1.28291527 +1
C 1.66572551 +1 -6.29004266 +1 0.51588567 +1
C 0.67368212 +1 -5.56834500 +1 1.19087984 +1
C -0.33084590 +1 -4.96836446 +1 0.43722793 +1
C -0.32334807 +1 -5.09498701 +1 -0.95030164 +1
C 0.70424781 +1 -5.83380253 +1 -1.55758356 +1
N 1.67579038 +1 -6.41125927 +1 -0.82097874 +1
N 1.48757967 +1 -7.03275817 +1 -3.59043666 +1
N 2.87778285 +1 -9.11794350 +1 -4.62902055 +1
Sn 2.95373406 +1 -8.42234679 +1 -2.54891018 +1
H -1.19015713 +1 8.28293879 +1 -0.38317655 +1
H 0.56403089 +1 8.13039523 +1 -0.49963108 +1
H -0.42148506 +1 8.05239657 +1 -1.96352179 +1
H -0.98037332 +1 4.75259712 +1 -3.18682536 +1
H -1.36185819 +1 3.48015114 +1 -2.02745931 +1
H 0.31322429 +1 3.79539512 +1 -2.45738224 +1
H 5.63895675 +1 -8.96161867 +1 -5.40831416 +1
H 6.38459169 +1 -8.72850487 +1 -3.82265037 +1
H 7.39455597 +1 -9.04853336 +1 -5.23900152 +1
H 6.09843571 +1 -4.18618445 +1 -3.87523166 +1
H 6.44995634 +1 -5.48688793 +1 -2.73259653 +1
H 7.75992157 +1 -4.65442182 +1 -3.58060046 +1
H 3.25965741 +1 -3.99932158 +1 1.25672706 +1
H 3.11185462 +1 -3.74480712 +1 3.72865627 +1
H 1.72345798 +1 -1.88924049 +1 4.67477769 +1
H 1.27744582 +1 -0.03231555 +1 5.26757652 +1
H 0.18320171 +1 2.09224896 +1 5.98080790 +1
H -1.06882177 +1 3.45273041 +1 4.25714194 +1
H -1.28637887 +1 2.60843530 +1 1.95213633 +1
H -2.56258565 +1 -1.32698116 +1 -0.19063963 +1
H -1.32469541 +1 -1.92339651 +1 -1.29508715 +1
H -1.32170553 +1 -2.44554973 +1 0.39144795 +1
H 1.16038894 +1 2.18249970 +1 -0.71522679 +1
H 0.59999587 +1 1.19145970 +1 -2.06966081 +1
H 2.01644029 +1 0.69012312 +1 -1.14345076 +1
H 0.54241743 +1 -1.34458743 +1 -3.30400593 +1
H 2.22288077 +1 -2.84277727 +1 -4.46385397 +1
H 3.88748788 +1 -4.08994947 +1 -3.05847465 +1
H 3.83941809 +1 -3.81845508 +1 -0.59235088 +1
H -0.47617690 +1 -4.27083362 +1 -3.37974225 +1
H -0.41789887 +1 -4.48607788 +1 -5.85799013 +1
H 0.94759051 +1 -6.31122901 +1 -6.88363430 +1
H 1.43334140 +1 -8.10338175 +1 -7.54578244 +1
H 2.45663687 +1 -10.23206318 +1 -8.34822019 +1
H 3.72435969 +1 -11.66301980 +1 -6.69021361 +1
H 4.05553869 +1 -10.87137380 +1 -4.38564125 +1
H 4.21511984 +1 -6.01798614 +1 -2.57915965 +1
H 5.37685764 +1 -7.26266599 +1 -2.06158875 +1
H 4.18087651 +1 -6.63042186 +1 -0.92695036 +1
H 0.58914463 +1 -8.85157774 +1 -1.28975919 +1
H 1.35174434 +1 -10.42392057 +1 -1.59658196 +1
H 1.89514002 +1 -9.41112889 +1 -0.25045638 +1
H 2.48516744 +1 -6.79623742 +1 1.04769398 +1
H 0.68502292 +1 -5.49913981 +1 2.27768067 +1
H -1.12869182 +1 -4.40532850 +1 0.93296530 +1
H -1.12531785 +1 -4.64593490 +1 -1.54234655 +1
Tv -7.43522197 +1 6.68505708 +1 -0.91485438 +1
Tv -3.37932840 +1 -7.37542031 +1 3.76199879 +1
Tv 0.86464893 +1 11.82309637 +1 9.12318879 +1