SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 06:54:11 2021
No. of days remaining = 363
Empirical Formula: Mn18 Br36 = 54 atoms
MERS=(3,3,2) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Manganese(ii) dibromide (MnBr2)
h=-92.0 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1692.65931 KCAL/MOL = -7082.08655 KJ/MOL
H.o.F. per unit cell = -94.03663 KCAL, for 18 unit cells, unit cell = Mn1 Br2
TOTAL ENERGY = -12244.62842 EV
ELECTRONIC ENERGY = -38074081.62463 EV
CORE-CORE REPULSION = 38061836.99620 EV
VOLUME OF UNIT CELL = 70.951 CUBIC ANGSTROMS
DENSITY = 5.026 GRAMS/CC
A = 3.379 ANGSTROMS
B = 3.377 ANGSTROMS
C = 7.184 ANGSTROMS
ALPHA = 90.523 DEGREES
BETA = 91.439 DEGREES
GAMMA = 120.001 DEGREES
VOLUME OF CLUSTER = 1277.12657 ANGSTROMS**3 = 769.103 CM**3/MOLE
GRADIENT NORM = 4.94617 = 0.67309 PER ATOM
(SZ) = 0.000000
(S**2) = 9.162306
NO. OF ALPHA ELECTRONS = 189
NO. OF BETA ELECTRONS = 189
IONIZATION POTENTIAL = 8.296410 EV
ALPHA SOMO LUMO (EV) = -8.296 -1.247
BETA SOMO LUMO (EV) = -8.318 -1.217
MOLECULAR WEIGHT = 3865.4280
Pressure required to constrain translation vectors
Tv( 55) Pressure: 0.03 GPa
Tv( 56) Pressure: -0.01 GPa
Tv( 57) Pressure: 0.14 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 45 MINUTES AND 48.330 SECONDS
COMPUTATION TIME = 45 MINUTES AND 28.692 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,3,2) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Manganese(ii) dibromide (MnBr2)
h=-92.0 hr=crc
Mn -0.15575039 +1 0.39967358 +1 -0.47191260 +1
Br -1.86116277 +1 2.02614567 +1 0.06765463 +1
Br 1.55298714 +1 -1.22491959 +1 -1.01229084 +1
Mn 1.08317315 +1 -0.83770864 +1 -3.35570394 +1
Br -0.62619527 +1 0.78549124 +1 -2.81456165 +1
Br 2.79379104 +1 -2.45415677 +1 -3.91285877 +1
Mn 2.33503141 +1 -2.06637362 +1 -6.25239919 +1
Br 0.62346903 +1 -0.44866925 +1 -5.69675785 +1
Br 4.04125287 +1 -3.69634574 +1 -6.79657451 +1
Mn -0.15546843 +1 3.73819890 +1 0.08714340 +1
Br -1.86906291 +1 5.36354409 +1 0.63211723 +1
Br 1.55326676 +1 2.11055255 +1 -0.45365079 +1
Mn 1.08405401 +1 2.49839147 +1 -2.79905122 +1
Br -0.62486135 +1 4.12831194 +1 -2.25725956 +1
Br 2.79480606 +1 0.87130854 +1 -3.34259431 +1
Mn 2.33309802 +1 1.26459618 +1 -5.68773289 +1
Br 0.61500607 +1 2.88859778 +1 -5.14204728 +1
Br 4.05216351 +1 -0.35625311 +1 -6.23210459 +1
Mn -0.15505222 +1 7.06926950 +1 0.63688530 +1
Br -1.86151006 +1 8.69359609 +1 1.18522009 +1
Br 1.55307937 +1 5.44709355 +1 0.08687135 +1
Mn 1.08741689 +1 5.83591512 +1 -2.25566015 +1
Br -0.62608510 +1 7.45416147 +1 -1.70797701 +1
Br 2.79618607 +1 4.20705552 +1 -2.79070605 +1
Mn 2.33137875 +1 4.59804663 +1 -5.13615684 +1
Br 0.62242205 +1 6.22951846 +1 -4.59945337 +1
Br 4.04399595 +1 2.97686141 +1 -5.68368869 +1
Mn 6.27868351 +1 -0.14882603 +1 2.51805239 +1
Br 4.56442583 +1 1.47185335 +1 3.06209250 +1
Br 7.98784970 +1 -1.77335765 +1 1.96925769 +1
Mn 7.52013469 +1 -1.37620903 +1 -0.36916082 +1
Br 5.81312138 +1 0.24952255 +1 0.18156311 +1
Br 9.22840320 +1 -2.99741647 +1 -0.92151124 +1
Mn 8.76391943 +1 -2.61725581 +1 -3.26170444 +1
Br 7.05114233 +1 -0.99813237 +1 -2.71097935 +1
Br 10.47731847 +1 -4.24148037 +1 -3.80639151 +1
Mn 6.27962580 +1 3.18152277 +1 3.07223373 +1
Br 4.56565408 +1 4.80303952 +1 3.62075842 +1
Br 7.99559039 +1 1.55797008 +1 2.52495951 +1
Mn 7.52612767 +1 1.95805575 +1 0.18646831 +1
Br 5.81060995 +1 3.58145040 +1 0.73411971 +1
Br 9.23878905 +1 0.33419467 +1 -0.35799694 +1
Mn 8.76598725 +1 0.71380338 +1 -2.70201994 +1
Br 7.05540972 +1 2.34107120 +1 -2.15464537 +1
Br 10.47998087 +1 -0.90950476 +1 -3.25129107 +1
Mn 6.28170651 +1 6.51395405 +1 3.62147659 +1
Br 4.57352790 +1 8.13976608 +1 4.16849018 +1
Br 7.99434317 +1 4.88881944 +1 3.07460119 +1
Mn 7.52460985 +1 5.28954449 +1 0.73634397 +1
Br 5.81171699 +1 6.91547625 +1 1.28108347 +1
Br 9.23859887 +1 3.66976315 +1 0.18814604 +1
Mn 8.77142456 +1 4.04950120 +1 -2.15395698 +1
Br 7.05896440 +1 5.67448345 +1 -1.60488823 +1
Br 10.48103659 +1 2.42198662 +1 -2.70124643 +1
Tv 3.73642409 +1 -3.70163066 +1 -8.66477917 +1
Tv 0.01659836 +1 9.99445995 +1 1.66396669 +1
Tv 12.77697779 +1 -1.22911699 +1 6.45696986 +1