SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 09:17:28 2021
No. of days remaining = 364
Empirical Formula: Zr27 Cl54 = 81 atoms
MERS=(1,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Zirconium(ii) dichloride (ZrCl2) (ICSD 20144)
h=-120 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2398.16392 KCAL/MOL = -10033.91786 KJ/MOL
H.o.F. per unit cell = -88.82089 KCAL, for 27 unit cells, unit cell = Zr1 Cl2
TOTAL ENERGY = -16120.58107 EV
ELECTRONIC ENERGY = -44929737.25710 EV
CORE-CORE REPULSION = 44913616.67603 EV
VOLUME OF UNIT CELL = 203.367 CUBIC ANGSTROMS
DENSITY = 3.971 GRAMS/CC
A = 21.107 ANGSTROMS
B = 3.531 ANGSTROMS
C = 3.239 ANGSTROMS
ALPHA = 122.563 DEGREES
BETA = 88.570 DEGREES
GAMMA = 90.059 DEGREES
VOLUME OF CLUSTER = 1830.29968 ANGSTROMS**3 = 1102.231 CM**3/MOLE
GRADIENT NORM = 13.64296 = 1.51588 PER ATOM
NO. OF FILLED LEVELS = 243
IONIZATION POTENTIAL = 2.821197 EV
HOMO LUMO ENERGIES (EV) = -2.821 1.129
MOLECULAR WEIGHT = 4377.4020
Pressure required to constrain translation vectors
Tv( 82) Pressure: 0.16 GPa
Tv( 83) Pressure: -0.13 GPa
Tv( 84) Pressure: 0.39 GPa
SCF CALCULATIONS = 22
WALL-CLOCK TIME = 51 MINUTES AND 35.568 SECONDS
COMPUTATION TIME = 50 MINUTES AND 36.220 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Zirconium(ii) dichloride (ZrCl2) (ICSD 20144)
h=-120 hr=crc
Zr 0.59611476 +1 -0.23048950 +1 0.01106853 +1
Zr -13.02167502 +1 -2.06136547 +1 -3.08868416 +1
Zr -6.63975164 +1 -0.39954789 +1 -0.11170918 +1
Cl -14.55714898 +1 -4.02499983 +1 -2.25066603 +1
Cl -8.17266328 +1 -2.36317715 +1 0.72803292 +1
Cl -0.94161096 +1 -2.19139285 +1 0.84697679 +1
Cl -11.09164350 +1 -3.13991904 +1 -1.66906591 +1
Cl -4.70776839 +1 -1.47451967 +1 1.30663078 +1
Cl 2.52456568 +1 -1.30737512 +1 1.42900570 +1
Zr 0.60650478 +1 1.66427863 +1 -2.96762055 +1
Zr -13.00627164 +1 -0.16983212 +1 -6.06558362 +1
Zr -6.61999168 +1 1.49458551 +1 -3.08937880 +1
Cl -14.54173261 +1 -2.13433034 +1 -5.22946435 +1
Cl -8.15649431 +1 -0.46892521 +1 -2.25310999 +1
Cl -0.92843805 +1 -0.29913031 +1 -2.12895645 +1
Cl -11.07541293 +1 -1.24923285 +1 -4.64709672 +1
Cl -4.68782926 +1 0.41629194 +1 -1.66823592 +1
Cl 2.53930099 +1 0.58746884 +1 -1.54909535 +1
Zr 0.62016642 +1 3.56328835 +1 -5.94414809 +1
Zr -12.99375773 +1 1.72622537 +1 -9.04112627 +1
Zr -6.60759554 +1 3.38990026 +1 -6.06390691 +1
Cl -14.52750851 +1 -0.24164104 +1 -8.20604282 +1
Cl -8.14178206 +1 1.42370567 +1 -5.22846575 +1
Cl -0.91596979 +1 1.60036781 +1 -5.10738320 +1
Cl -11.06338660 +1 0.64444691 +1 -7.62397271 +1
Cl -4.66992938 +1 2.31206893 +1 -4.64751933 +1
Cl 2.55179737 +1 2.48429246 +1 -4.52571913 +1
Zr 1.38470415 +1 -3.36945809 +1 0.07439716 +1
Zr -12.23047770 +1 -5.20301359 +1 -3.02459633 +1
Zr -5.85026977 +1 -3.54002767 +1 -0.04737852 +1
Cl -13.76594931 +1 -7.16134768 +1 -2.18404468 +1
Cl -7.38419719 +1 -5.50084188 +1 0.79486766 +1
Cl -0.15120660 +1 -5.32976760 +1 0.91154645 +1
Cl -10.30070028 +1 -6.27643782 +1 -1.60206346 +1
Cl -3.92062592 +1 -4.61277615 +1 1.37349135 +1
Cl 3.31340433 +1 -4.44064661 +1 1.49847364 +1
Zr 1.39456245 +1 -1.47590232 +1 -2.90265678 +1
Zr -12.21558963 +1 -3.30931844 +1 -5.99940860 +1
Zr -5.83103520 +1 -1.64576726 +1 -3.02239119 +1
Cl -13.75089537 +1 -5.27240824 +1 -5.16181971 +1
Cl -7.36714645 +1 -3.60740053 +1 -2.18732925 +1
Cl -0.13708985 +1 -3.44062684 +1 -2.06416444 +1
Cl -10.28364842 +1 -4.38622796 +1 -4.58102373 +1
Cl -3.90146403 +1 -2.72178782 +1 -1.60245257 +1
Cl 3.32854672 +1 -2.54775780 +1 -1.48341155 +1
Zr 1.40866679 +1 0.42252639 +1 -5.87947547 +1
Zr -12.20139274 +1 -1.41385675 +1 -8.97632742 +1
Zr -5.81949633 +1 0.24876124 +1 -5.99936943 +1
Cl -13.73576733 +1 -3.37873930 +1 -8.13825464 +1
Cl -7.35254855 +1 -1.71318124 +1 -5.16063414 +1
Cl -0.12625658 +1 -1.53906268 +1 -5.04206760 +1
Cl -10.27256485 +1 -2.49298663 +1 -7.55700828 +1
Cl -3.88701687 +1 -0.82584247 +1 -4.58025794 +1
Cl 3.33957714 +1 -0.65012374 +1 -4.45799448 +1
Zr 2.17903118 +1 -6.50569198 +1 0.14255133 +1
Zr -11.44035635 +1 -8.34206913 +1 -2.95643556 +1
Zr -5.06113267 +1 -6.67883812 +1 0.01966165 +1
Cl -12.97469513 +1 -10.30065546 +1 -2.11595336 +1
Cl -6.58843312 +1 -8.64018511 +1 0.86101363 +1
Cl 0.64379453 +1 -8.46603595 +1 0.97952834 +1
Cl -9.51172800 +1 -9.41680100 +1 -1.53452877 +1
Cl -3.13105568 +1 -7.74975919 +1 1.44155852 +1
Cl 4.10635376 +1 -7.58094001 +1 1.56436783 +1
Zr 2.18959073 +1 -4.61315096 +1 -2.83527422 +1
Zr -11.42524250 +1 -6.45057351 +1 -5.93218728 +1
Zr -5.04204109 +1 -4.78464301 +1 -2.95654720 +1
Cl -12.95993283 +1 -8.40996259 +1 -5.09550567 +1
Cl -6.57485493 +1 -6.74739682 +1 -2.12248362 +1
Cl 0.65872313 +1 -6.57552240 +1 -1.99662317 +1
Cl -9.49616129 +1 -7.52467182 +1 -4.51431211 +1
Cl -3.11123978 +1 -5.85736134 +1 -1.53615090 +1
Cl 4.12181598 +1 -5.68542278 +1 -1.41694479 +1
Zr 2.20291915 +1 -2.71435240 +1 -5.81075212 +1
Zr -11.41158018 +1 -4.55585931 +1 -8.90831031 +1
Zr -5.02924189 +1 -2.88989748 +1 -5.93145617 +1
Cl -12.94671803 +1 -6.51690408 +1 -8.07242248 +1
Cl -6.56070622 +1 -4.85381160 +1 -5.09651857 +1
Cl 0.67030999 +1 -4.67594960 +1 -4.97600374 +1
Cl -9.48072722 +1 -5.63053716 +1 -7.49107482 +1
Cl -3.09491660 +1 -3.96162690 +1 -4.51359906 +1
Cl 4.13414219 +1 -3.78865243 +1 -4.39252699 +1
Tv 20.35792643 +1 4.64832310 +1 3.07532316 +1
Tv 0.03822484 +1 5.69254606 +1 -8.93189431 +1
Tv 2.37146279 +1 -9.42203221 +1 0.20773088 +1