SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 20:21:43 2021
No. of days remaining = 365
Empirical Formula: Ag32 Cl32 = 64 atoms
RELSCF=10 MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Silver(i) chloride (AgCl)
h=-30.4 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -530.87344 KCAL/MOL = -2221.17449 KJ/MOL
H.o.F. per unit cell = -16.58980 KCAL, for 32 unit cells, unit cell = Ag1 Cl1
TOTAL ENERGY = -25977.54825 EV
ELECTRONIC ENERGY = -76931152.50144 EV
CORE-CORE REPULSION = 76905174.95318 EV
VOLUME OF UNIT CELL = 130.209 CUBIC ANGSTROMS
DENSITY = 7.311 GRAMS/CC
A = 5.118 ANGSTROMS
B = 5.048 ANGSTROMS
C = 5.040 ANGSTROMS
ALPHA = 90.583 DEGREES
BETA = 89.860 DEGREES
GAMMA = 89.939 DEGREES
VOLUME OF CLUSTER = 1041.67462 ANGSTROMS**3 = 627.311 CM**3/MOLE
GRADIENT NORM = 3.84293 = 0.48037 PER ATOM
NO. OF FILLED LEVELS = 288
IONIZATION POTENTIAL = 6.708848 EV
HOMO LUMO ENERGIES (EV) = -6.709 -4.474
MOLECULAR WEIGHT = 4586.2720
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.01 GPa
Tv( 66) Pressure: 0.02 GPa
Tv( 67) Pressure: 0.07 GPa
SCF CALCULATIONS = 15
WALL-CLOCK TIME = 36 MINUTES AND 55.133 SECONDS
COMPUTATION TIME = 36 MINUTES AND 16.216 SECONDS
FINAL GEOMETRY OBTAINED
RELSCF=10 MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Silver(i) chloride (AgCl)
h=-30.4 hr=crc
Ag 0.15133537 +1 0.04084312 +1 0.13617323 +1
Cl -0.97863067 +1 1.55033968 +1 -1.53761927 +1
Cl 0.15547153 +1 -1.84902024 +1 -1.53854779 +1
Cl -2.13697715 +1 -0.72229667 +1 0.98373713 +1
Ag -2.13715919 +1 -2.61099706 +1 -0.68966545 +1
Ag -3.26936476 +1 0.78722760 +1 -0.68811389 +1
Ag -0.97634768 +1 -0.34002436 +1 -3.21150492 +1
Cl -3.26582771 +1 -1.10142487 +1 -2.36286241 +1
Ag 4.73514445 +1 1.56758938 +1 -1.55770056 +1
Cl 3.60309999 +1 3.07696753 +1 -3.22939441 +1
Cl 4.73811124 +1 -0.32125922 +1 -3.23236498 +1
Cl 2.44288648 +1 0.80104085 +1 -0.71231263 +1
Ag 2.44661055 +1 -1.08393622 +1 -2.38604640 +1
Ag 1.31207293 +1 2.31452487 +1 -2.38247873 +1
Ag 3.60663652 +1 1.18852214 +1 -4.90514513 +1
Cl 1.31061403 +1 0.42877401 +1 -4.05953984 +1
Ag 0.13464461 +1 3.81601146 +1 3.48903935 +1
Cl -0.99477502 +1 5.32336328 +1 1.81468054 +1
Cl 0.14752751 +1 1.92953215 +1 1.81564626 +1
Cl -2.15533888 +1 3.05270789 +1 4.33707904 +1
Ag -2.14613053 +1 1.16509384 +1 2.66156695 +1
Ag -3.28537617 +1 4.56302398 +1 2.66385311 +1
Ag -0.98259610 +1 3.43503266 +1 0.14165480 +1
Cl -3.27419236 +1 2.67379651 +1 0.99051199 +1
Ag 4.71711200 +1 5.34352076 +1 1.79396706 +1
Cl 3.58834368 +1 6.85271381 +1 0.12102283 +1
Cl 4.73054862 +1 3.45405799 +1 0.12151421 +1
Cl 2.42642853 +1 4.58203360 +1 2.64398381 +1
Ag 2.43940658 +1 2.69076671 +1 0.96871088 +1
Ag 1.29680112 +1 6.08947824 +1 0.96994928 +1
Ag 3.59869160 +1 4.96261835 +1 -1.55054080 +1
Cl 1.30693355 +1 4.19976461 +1 -0.69967091 +1
Ag 2.40945610 +1 -2.97240718 +1 3.48846900 +1
Cl 1.27968637 +1 -1.46334925 +1 1.81544038 +1
Cl 2.41107871 +1 -4.86143525 +1 1.81308990 +1
Cl 0.11836424 +1 -3.73575272 +1 4.33447910 +1
Ag 0.12300583 +1 -5.62678790 +1 2.66018117 +1
Ag -1.01023639 +1 -2.22820785 +1 2.66125937 +1
Ag 1.28289717 +1 -3.35277313 +1 0.14051880 +1
Cl -1.00562706 +1 -4.11780968 +1 0.98722903 +1
Ag 6.99207716 +1 -1.44868400 +1 1.79235820 +1
Cl 5.86328922 +1 0.05934888 +1 0.11940746 +1
Cl 6.99536044 +1 -3.33655888 +1 0.11655990 +1
Cl 4.69851225 +1 -2.20928890 +1 2.64296333 +1
Ag 4.70368158 +1 -4.09756511 +1 0.96643006 +1
Ag 3.57086733 +1 -0.70032060 +1 0.96625688 +1
Ag 5.86623562 +1 -1.82861003 +1 -1.55667467 +1
Cl 3.57534041 +1 -2.59443518 +1 -0.70480148 +1
Ag 2.39460851 +1 0.80325763 +1 6.84024453 +1
Cl 1.26530333 +1 2.31084350 +1 5.16623625 +1
Cl 2.40229510 +1 -1.08324574 +1 5.16677606 +1
Cl 0.10397175 +1 0.03805374 +1 7.68393809 +1
Ag 0.11334099 +1 -1.85048572 +1 6.01258119 +1
Ag -1.02464612 +1 1.54760040 +1 6.01270578 +1
Ag 1.28058615 +1 0.42381976 +1 3.49233493 +1
Cl -1.01363406 +1 -0.33965022 +1 4.33805040 +1
Ag 6.97750076 +1 2.32835922 +1 5.14326104 +1
Cl 5.84826432 +1 3.83543532 +1 3.46895471 +1
Cl 6.98765040 +1 0.43833702 +1 3.47144510 +1
Cl 4.68685707 +1 1.56205291 +1 5.99083685 +1
Ag 4.69569575 +1 -0.32377087 +1 4.31973585 +1
Ag 3.55699987 +1 3.07502455 +1 4.31913759 +1
Ag 5.86052994 +1 1.94677997 +1 1.79617598 +1
Cl 3.56739659 +1 1.18918144 +1 2.64450296 +1
Tv 9.16054051 +1 3.05424285 +1 -3.39403956 +1
Tv -0.03038743 +1 7.56153811 +1 6.68989456 +1
Tv 4.51894781 +1 -6.03728996 +1 6.68975109 +1