SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 17:50:24 2021
No. of days remaining = 364
Empirical Formula: Se32 Cl32 = 64 atoms
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Selenium(ii) chloride (SeCl2)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -279.35513 KCAL/MOL = -1168.82188 KJ/MOL
H.o.F. per unit cell = -8.72985 KCAL, for 32 unit cells, unit cell = Se1 Cl1
TOTAL ENERGY = -13630.90199 EV
ELECTRONIC ENERGY = -29386325.03355 EV
CORE-CORE REPULSION = 29372694.13156 EV
VOLUME OF UNIT CELL = 474.982 CUBIC ANGSTROMS
DENSITY = 3.200 GRAMS/CC
A = 6.986 ANGSTROMS
B = 4.859 ANGSTROMS
C = 14.032 ANGSTROMS
ALPHA = 89.296 DEGREES
BETA = 90.145 DEGREES
GAMMA = 94.230 DEGREES
VOLUME OF CLUSTER = 1899.92805 ANGSTROMS**3 = 1144.163 CM**3/MOLE
GRADIENT NORM = 14.17033 = 1.77129 PER ATOM
NO. OF FILLED LEVELS = 208
IONIZATION POTENTIAL = 7.722470 EV
HOMO LUMO ENERGIES (EV) = -7.722 -2.184
MOLECULAR WEIGHT = 3661.2160
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.06 GPa
Tv( 66) Pressure: 0.29 GPa
Tv( 67) Pressure: 0.04 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 12 MINUTES AND 35.445 SECONDS
COMPUTATION TIME = 12 MINUTES AND 30.095 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Selenium(ii) chloride (SeCl2)
Se 0.15118287 +1 -0.01762562 +1 -0.08689142 +1
Se -4.06798617 +1 -4.83158890 +1 1.59034372 +1
Se -3.31328076 +1 -1.12741746 +1 1.65710136 +1
Se -9.80712849 +1 -3.30741367 +1 -1.90102159 +1
Se -6.28520808 +1 -4.62461861 +1 2.42309373 +1
Se -3.61286011 +1 0.72991606 +1 3.11638297 +1
Se -7.62979248 +1 -3.54809182 +1 -2.84247906 +1
Cl -0.58647650 +1 0.58133936 +1 3.34900481 +1
Cl -4.50516636 +1 -4.45728187 +1 -0.63188006 +1
Cl -2.85780685 +1 0.01411521 +1 -0.28162910 +1
Cl -9.36675824 +1 -3.88669125 +1 0.26868596 +1
Cl 2.39709096 +1 -0.35310207 +1 0.18444774 +1
Cl -6.33671821 +1 -2.38598773 +1 2.97029915 +1
Cl -5.86346854 +1 1.08386159 +1 2.95665186 +1
Cl -7.66967874 +1 -5.74609170 +1 -3.44729612 +1
Se -0.19886575 +1 1.77833312 +1 1.43396628 +1
Se 2.34562329 +1 0.04112001 +1 -6.73466420 +1
Se -1.91455635 +1 -4.71349429 +1 -5.11423893 +1
Se -1.16955082 +1 -1.03022109 +1 -5.04732603 +1
Se -7.58444330 +1 -3.18449767 +1 -8.61954055 +1
Se -4.14754042 +1 -4.52661825 +1 -4.31205804 +1
Se -1.50722737 +1 0.82579889 +1 -3.59525581 +1
Se -5.37504415 +1 -3.43692821 +1 -9.46562732 +1
Cl 1.48790350 +1 0.67209497 +1 -3.35482466 +1
Cl -2.29070085 +1 -4.39697243 +1 -7.36158430 +1
Cl -0.62924943 +1 0.06595169 +1 -6.98530917 +1
Cl -7.20325036 +1 -3.74599947 +1 -6.41948415 +1
Cl 4.58897473 +1 -0.29553108 +1 -6.45803015 +1
Cl -4.19969804 +1 -2.28210112 +1 -3.80465069 +1
Cl -3.76492472 +1 1.15923534 +1 -3.79021438 +1
Cl -5.38827413 +1 -5.64272880 +1 -10.07574585 +1
Se 1.97349677 +1 1.86625978 +1 -5.25306990 +1
Se 2.80946550 +1 -3.70767370 +1 1.30945634 +1
Se -1.39326732 +1 -8.60717029 +1 2.96357751 +1
Se -0.65956738 +1 -4.86212808 +1 2.93406838 +1
Se -7.14189482 +1 -7.06639069 +1 -0.62280574 +1
Se -3.59200785 +1 -8.36190208 +1 3.83178644 +1
Se -0.91876254 +1 -3.12191897 +1 4.54221643 +1
Se -4.93439244 +1 -7.26544756 +1 -1.48532275 +1
Cl 2.21900000 +1 -3.33601623 +1 4.77345483 +1
Cl -1.85546848 +1 -8.07535500 +1 0.77730557 +1
Cl -0.28010393 +1 -3.51784273 +1 1.11787239 +1
Cl -6.67610280 +1 -7.37981839 +1 1.60369015 +1
Cl 5.05373430 +1 -4.10513949 +1 1.47502450 +1
Cl -3.60686677 +1 -6.13724244 +1 4.35391008 +1
Cl -3.13872709 +1 -2.65588471 +1 4.30354755 +1
Cl -4.84027023 +1 -9.50650533 +1 -1.94038697 +1
Se 2.55278413 +1 -1.99824767 +1 2.95089809 +1
Se 4.99735672 +1 -3.65880977 +1 -5.34140879 +1
Se 0.75505779 +1 -8.51527481 +1 -3.70823779 +1
Se 1.47285530 +1 -4.75562134 +1 -3.73572970 +1
Se -4.94511993 +1 -6.95149079 +1 -7.34981247 +1
Se -1.46514519 +1 -8.24904196 +1 -2.90169821 +1
Se 1.17071074 +1 -3.00170442 +1 -2.15182477 +1
Se -2.70828179 +1 -7.15437260 +1 -8.11620701 +1
Cl 4.29526751 +1 -3.25516953 +1 -1.92770315 +1
Cl 0.39656173 +1 -7.99252515 +1 -5.91981903 +1
Cl 1.90750939 +1 -3.45860044 +1 -5.57226540 +1
Cl -4.53808049 +1 -7.21650594 +1 -5.10268676 +1
Cl 7.24382502 +1 -4.05119840 +1 -5.18221984 +1
Cl -1.45937629 +1 -6.01795231 +1 -2.40078896 +1
Cl -1.05551792 +1 -2.57850499 +1 -2.42748512 +1
Cl -2.57087670 +1 -9.41031944 +1 -8.56674063 +1
Se 4.71161061 +1 -1.92056158 +1 -3.73924456 +1
Tv 4.33869685 +1 0.09830986 +1 -13.27987285 +1
Tv 5.61283427 +1 -7.51886847 +1 2.53230490 +1
Tv 10.41226211 +1 8.72998939 +1 3.50368051 +1