SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 08:59:18 2021
No. of days remaining = 363
Empirical Formula: Mo16 Br48 = 64 atoms
MERS=(1,2,2) UHF MS=24 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Molybdenum(iii) tribromide (MoBr3)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -318.47852 KCAL/MOL = -1332.51412 KJ/MOL
H.o.F. per unit cell = -19.90491 KCAL, for 16 unit cells, unit cell = Mo1 Br3
TOTAL ENERGY = -13928.25296 EV
ELECTRONIC ENERGY = -42583517.10331 EV
CORE-CORE REPULSION = 42569588.85036 EV
VOLUME OF UNIT CELL = 460.734 CUBIC ANGSTROMS
DENSITY = 4.839 GRAMS/CC
A = 11.026 ANGSTROMS
B = 6.537 ANGSTROMS
C = 6.393 ANGSTROMS
ALPHA = 89.437 DEGREES
BETA = 89.746 DEGREES
GAMMA = 90.737 DEGREES
VOLUME OF CLUSTER = 1842.93639 ANGSTROMS**3 = 1109.841 CM**3/MOLE
GRADIENT NORM = 4.76740 = 0.59593 PER ATOM
(SZ) = 24.000000
(S**2) = 600.149957
NO. OF ALPHA ELECTRONS = 240
NO. OF BETA ELECTRONS = 192
IONIZATION POTENTIAL = 7.406487 EV
ALPHA SOMO LUMO (EV) = -7.406 -1.194
BETA SOMO LUMO (EV) = -9.174 -3.629
MOLECULAR WEIGHT = 5370.4320
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.09 GPa
Tv( 66) Pressure: -0.01 GPa
Tv( 67) Pressure: 0.04 GPa
SCF CALCULATIONS = 14
WALL-CLOCK TIME = 25 MINUTES AND 52.477 SECONDS
COMPUTATION TIME = 25 MINUTES AND 44.745 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) UHF MS=24 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Molybdenum(iii) tribromide (MoBr3)
Mo -0.23072371 +1 -0.17593260 +1 0.07731860 +1
Mo 1.37264945 +1 2.78027114 +1 0.10139796 +1
Mo -6.52888352 +1 -0.15362056 +1 -3.14763996 +1
Br -5.77753362 +1 1.19582038 +1 -1.05534695 +1
Br 0.56930189 +1 1.31956872 +1 -1.94194079 +1
Br -7.33836193 +1 -1.62831484 +1 -5.19977434 +1
Br -1.07149016 +1 -1.73385234 +1 2.04631263 +1
Br 0.48751353 +1 -2.50473052 +1 -0.96776655 +1
Br -5.84118314 +1 -2.53288746 +1 -2.18735988 +1
Br -8.89821395 +1 -0.86879430 +1 -2.17905349 +1
Br -2.57630590 +1 -0.83690203 +1 -0.96523092 +1
Br -7.37769605 +1 2.07268405 +1 -4.17879801 +1
Br -0.97997494 +1 2.13224330 +1 1.11341673 +1
Br 2.11442758 +1 0.45009155 +1 1.10694111 +1
Br -4.20360221 +1 0.33940200 +1 -4.18800716 +1
Mo -5.05344170 +1 2.55274560 +1 -3.14464307 +1
Mo 2.77300247 +1 5.35940537 +1 0.09374973 +1
Mo 4.35917481 +1 8.26212766 +1 0.07797520 +1
Mo -3.58547941 +1 5.25750976 +1 -3.16581596 +1
Br -2.75416534 +1 6.76287429 +1 -1.15215155 +1
Br 3.55049602 +1 6.80899876 +1 -1.95733455 +1
Br -4.32949148 +1 3.90303499 +1 -5.25098883 +1
Br 2.07838338 +1 4.06916085 +1 2.22007424 +1
Br 3.67939390 +1 3.18801351 +1 -0.96413706 +1
Br -2.71643009 +1 3.05332415 +1 -2.11191761 +1
Br -5.90046161 +1 4.78221642 +1 -2.09976527 +1
Br 0.45211348 +1 4.94058572 +1 -0.95278260 +1
Br -4.29530253 +1 7.61264905 +1 -4.16891228 +1
Br 2.02223617 +1 7.66408730 +1 1.10665332 +1
Br 5.12251602 +1 5.96839568 +1 1.09765456 +1
Br -1.23107418 +1 5.94308964 +1 -4.17915725 +1
Mo -1.93246330 +1 8.29789488 +1 -3.15726054 +1
Mo -0.20398310 +1 -0.19140775 +1 6.49325798 +1
Mo 1.40282084 +1 2.76430036 +1 6.51030852 +1
Mo -6.50249762 +1 -0.17335873 +1 3.26557014 +1
Br -5.74662380 +1 1.18696207 +1 5.35203889 +1
Br 0.59577170 +1 1.30092094 +1 4.47049396 +1
Br -7.31367026 +1 -1.65118160 +1 1.21675265 +1
Br -1.04421809 +1 -1.74738461 +1 8.46526737 +1
Br 0.51272176 +1 -2.52051930 +1 5.44876533 +1
Br -5.81615449 +1 -2.55229164 +1 4.22941924 +1
Br -8.87283888 +1 -0.88321348 +1 4.23527650 +1
Br -2.54873443 +1 -0.85585748 +1 5.45044661 +1
Br -7.34612006 +1 2.05635782 +1 2.23224819 +1
Br -0.94839444 +1 2.12031350 +1 7.52605288 +1
Br 2.14386638 +1 0.43485605 +1 7.51756515 +1
Br -4.17598870 +1 0.32596139 +1 2.22437689 +1
Mo -5.01944772 +1 2.54678754 +1 3.26297467 +1
Mo 2.80329494 +1 5.34447904 +1 6.50277091 +1
Mo 4.38670100 +1 8.24595427 +1 6.49845513 +1
Mo -3.55857515 +1 5.23937672 +1 3.24554002 +1
Br -2.73037268 +1 6.73934906 +1 5.26392048 +1
Br 3.58087210 +1 6.80020000 +1 4.45754004 +1
Br -4.29896278 +1 3.89266083 +1 1.15640917 +1
Br 2.10982435 +1 4.05401627 +1 8.62811148 +1
Br 3.70739843 +1 3.17425156 +1 5.44046327 +1
Br -2.68312970 +1 3.03838529 +1 4.29644372 +1
Br -5.87405173 +1 4.77055104 +1 4.30869923 +1
Br 0.48359113 +1 4.92452584 +1 5.45447186 +1
Br -4.26987585 +1 7.59650891 +1 2.24697132 +1
Br 2.04985174 +1 7.64509977 +1 7.52386718 +1
Br 5.15098771 +1 5.95031887 +1 7.51259979 +1
Br -1.20352456 +1 5.93060026 +1 2.23436402 +1
Mo -1.90976995 +1 8.27852112 +1 3.26240319 +1
Tv 9.61615563 +1 -5.39441029 +1 -0.00009035 +1
Tv 6.24888509 +1 11.48321957 +1 0.08013827 +1
Tv 0.07304546 +1 0.01406165 +1 12.78661130 +1