SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 08:17:19 2021
No. of days remaining = 363
Empirical Formula: Mo18 S36 = 54 atoms
MERS=(1,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Molybdenum disulfide (MoS2) (ICSD 601647)
h=-56.2 hr=crc
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -782.61343 KCAL/MOL = -3274.45460 KJ/MOL
H.o.F. per unit cell = -43.47852 KCAL, for 18 unit cells, unit cell = Mo1 S2
TOTAL ENERGY = -10049.73782 EV
ELECTRONIC ENERGY = -28030316.30044 EV
CORE-CORE REPULSION = 28020266.56262 EV
VOLUME OF UNIT CELL = 131.856 CUBIC ANGSTROMS
DENSITY = 4.031 GRAMS/CC
A = 13.728 ANGSTROMS
B = 3.327 ANGSTROMS
C = 3.336 ANGSTROMS
ALPHA = 120.076 DEGREES
BETA = 90.433 DEGREES
GAMMA = 89.780 DEGREES
VOLUME OF CLUSTER = 1186.70548 ANGSTROMS**3 = 714.650 CM**3/MOLE
GRADIENT NORM = 4.60476 = 0.62663 PER ATOM
NO. OF FILLED LEVELS = 162
IONIZATION POTENTIAL = 7.982000 EV
HOMO LUMO ENERGIES (EV) = -7.982 -2.695
MOLECULAR WEIGHT = 2881.0800
Pressure required to constrain translation vectors
Tv( 55) Pressure: 0.14 GPa
Tv( 56) Pressure: 0.16 GPa
Tv( 57) Pressure: 0.00 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 1 MINUTE AND 52.850 SECONDS
COMPUTATION TIME = 1 MINUTE AND 52.233 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Molybdenum disulfide (MoS2) (ICSD 601647)
h=-56.2 hr=crc
Mo 0.28938406 +1 0.01916023 +1 -0.15260038 +1
Mo -5.54100712 +1 -4.01884800 +1 0.16628451 +1
S -7.65640927 +1 -2.28640474 +1 0.16011601 +1
S -0.71386846 +1 -2.10079546 +1 0.20646451 +1
S 2.26507929 +1 -1.23989141 +1 0.21445301 +1
S -4.67681261 +1 -1.42247598 +1 0.16090919 +1
Mo -0.66891602 +1 3.31767231 +1 -1.50902749 +1
Mo -6.49564068 +1 -0.72060518 +1 -1.19008974 +1
S -8.47257493 +1 0.53724316 +1 -1.55365949 +1
S -1.52876348 +1 0.71644357 +1 -1.50638868 +1
S 1.44909153 +1 1.58559250 +1 -1.50214880 +1
S -5.49283715 +1 1.39868472 +1 -1.54949892 +1
Mo -1.31115942 +1 5.54805573 +1 -2.86103549 +1
Mo -7.28928257 +1 2.03973300 +1 -3.50025355 +1
S -9.26679887 +1 3.30469581 +1 -3.15445861 +1
S -2.30852325 +1 3.42294438 +1 -3.21765489 +1
S 0.66700279 +1 4.28494302 +1 -3.21161779 +1
S -6.29103543 +1 4.16495965 +1 -3.14749388 +1
Mo 0.94234914 +1 -2.22550765 +1 -1.48717699 +1
Mo -4.88801343 +1 -6.26491508 +1 -1.16416565 +1
S -6.86357671 +1 -5.00494955 +1 -1.53600585 +1
S 0.07818985 +1 -4.82337321 +1 -1.48799815 +1
S 3.05561920 +1 -3.96189152 +1 -1.48164700 +1
S -3.88442610 +1 -4.14606000 +1 -1.52670605 +1
Mo 0.29835319 +1 0.00508459 +1 -2.84134994 +1
Mo -5.67942767 +1 -3.50814002 +1 -3.48012087 +1
S -7.66040013 +1 -2.24622468 +1 -3.13477996 +1
S -0.70069417 +1 -2.11966251 +1 -3.19373947 +1
S 2.27628620 +1 -1.25921286 +1 -3.19074473 +1
S -4.68243310 +1 -1.38357664 +1 -3.12711676 +1
Mo -0.49606966 +1 2.76113481 +1 -5.15722145 +1
Mo -6.32400917 +1 -1.27775172 +1 -4.83426169 +1
S -8.44187426 +1 0.45987785 +1 -4.83943734 +1
S -1.49862116 +1 0.64174915 +1 -4.79579430 +1
S 1.48065104 +1 1.50381612 +1 -4.78853503 +1
S -5.46282651 +1 1.32186732 +1 -4.83324117 +1
Mo 1.90262058 +1 -5.54326856 +1 -2.82146472 +1
Mo -4.07255354 +1 -9.05445815 +1 -3.46091985 +1
S -6.05195332 +1 -7.79243690 +1 -3.10940237 +1
S 0.90550691 +1 -7.66852504 +1 -3.17409073 +1
S 3.88316629 +1 -6.80578463 +1 -3.16597273 +1
S -3.07498940 +1 -6.92993137 +1 -3.10667754 +1
Mo 1.10803245 +1 -2.78479702 +1 -5.13300333 +1
Mo -4.71848355 +1 -6.82446988 +1 -4.81275706 +1
S -6.83209780 +1 -5.08903360 +1 -4.81965202 +1
S 0.10503457 +1 -4.90570607 +1 -4.77407552 +1
S 3.08349191 +1 -4.04537140 +1 -4.76591711 +1
S -3.85487804 +1 -4.22651149 +1 -4.81445014 +1
Mo 0.15762254 +1 0.51500695 +1 -6.48914441 +1
Mo -5.67068944 +1 -3.52221488 +1 -6.16839343 +1
S -7.64648480 +1 -2.26516924 +1 -6.53557698 +1
S -0.70778987 +1 -2.08159938 +1 -6.48630017 +1
S 2.27348244 +1 -1.22134892 +1 -6.48163244 +1
S -4.66776210 +1 -1.40241934 +1 -6.52786952 +1
Tv 13.16053373 +1 3.90509144 +1 0.08027425 +1
Tv -2.38891508 +1 8.28891146 +1 -5.02343763 +1
Tv 2.42777463 +1 -8.34581838 +1 -4.95977180 +1