SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 11:48:31 2021
No. of days remaining = 365
Empirical Formula: O32 Si16 K4 = 52 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Orthoclase (KAlSi3O8)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3454.26852 KCAL/MOL = -14452.65948 KJ/MOL
H.o.F. per unit cell = -863.56713 KCAL, for 4 unit cells, unit cell = O8 Si4 K1
TOTAL ENERGY = -11191.83100 EV
ELECTRONIC ENERGY = -37183161.58700 EV
CORE-CORE REPULSION = 37171969.75600 EV
VOLUME OF UNIT CELL = 728.792 CUBIC ANGSTROMS
DENSITY = 2.547 GRAMS/CC
A = 7.208 ANGSTROMS
B = 12.705 ANGSTROMS
C = 8.829 ANGSTROMS
ALPHA = 89.915 DEGREES
BETA = 115.657 DEGREES
GAMMA = 90.012 DEGREES
GRADIENT NORM = 4.72761 = 0.65560 PER ATOM
NO. OF FILLED LEVELS = 130
IONIZATION POTENTIAL = 4.142226 EV
HOMO LUMO ENERGIES (EV) = -4.142 0.093
MOLECULAR WEIGHT = 1117.7420
Pressure required to constrain translation vectors
Tv( 53) Pressure: -0.01 GPa
Tv( 54) Pressure: 0.04 GPa
Tv( 55) Pressure: 0.03 GPa
SCF CALCULATIONS = 13
WALL-CLOCK TIME = 6 MINUTES AND 52.168 SECONDS
COMPUTATION TIME = 6 MINUTES AND 46.287 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Orthoclase (KAlSi3O8)
Si -0.12424025 +1 -0.07962271 +1 -0.01838679 +1
Si 0.09056265 +1 -2.57210825 +1 4.24225141 +1
Si -1.75390835 +1 -4.37380719 +1 2.52526167 +1
K -2.16875060 +1 -5.59174321 +1 -1.27927585 +1
Si 0.79227529 +1 -4.87178917 +1 0.89623059 +1
Si 1.64112556 +1 -1.99374860 +1 1.66600438 +1
Si -1.97052932 +1 -1.88034701 +1 -1.73617568 +1
Si -2.67043945 +1 0.41605761 +1 1.61187036 +1
Si -3.51984575 +1 -2.46145457 +1 0.84183879 +1
K 0.28930421 +1 1.13864103 +1 3.78819264 +1
K -6.24943927 +1 1.60450831 +1 -0.52247847 +1
Si 0.74997437 +1 0.82600754 +1 -4.32158960 +1
Si -2.62907866 +1 2.88861691 +1 -0.01884948 +1
K -2.86842735 +1 1.77150991 +1 -3.87570956 +1
Si -0.10940265 +1 2.38933677 +1 -1.67241643 +1
Si -4.73431298 +1 -1.41290351 +1 -2.70652658 +1
Si 4.40556736 +1 -2.49997112 +1 2.63290046 +1
Si 0.74766081 +1 -7.35365150 +1 2.51557268 +1
Si 5.26055426 +1 -4.05659821 +1 -0.02155057 +1
Si 2.85247056 +1 -3.05056646 +1 5.20435482 +1
O 0.92392483 +1 -5.36415693 +1 -0.63303915 +1
O 0.12132863 +1 1.82052210 +1 -3.18683080 +1
O -1.32659230 +1 -2.92903456 +1 -2.77757190 +1
O 5.02898465 +1 -3.49156127 +1 1.49333441 +1
O -2.95159054 +1 -3.52582512 +1 1.89038529 +1
O -3.88178920 +1 3.66827664 +1 -0.65609853 +1
O 1.07213527 +1 -0.92997382 +1 0.61613021 +1
O -5.23732919 +1 -0.28606190 +1 -3.73673674 +1
O -1.05906740 +1 -3.46163370 +1 3.64541590 +1
O -0.43129454 +1 -0.12642922 +1 -4.82807417 +1
O 1.45151709 +1 -3.45251663 +1 1.03003110 +1
O 0.66998060 +1 3.78224829 +1 -1.55680891 +1
O -0.82325088 +1 -0.98928777 +1 -1.13899223 +1
O 5.58914028 +1 -1.54750057 +1 3.13673996 +1
O -3.32970333 +1 -1.00439370 +1 1.48177000 +1
O 4.48091203 +1 -5.44892757 +1 -0.14188889 +1
O 1.27174407 +1 -3.36080523 +1 4.96196030 +1
O -5.01730361 +1 -2.81200868 +1 0.62257671 +1
O 1.37374826 +1 -6.00353687 +1 1.85236347 +1
O 0.51268426 +1 1.19894267 +1 -0.62493092 +1
O -3.15483067 +1 -1.10015337 +1 -2.45844115 +1
O 3.14023167 +1 -1.64611016 +1 1.88105333 +1
O -3.25636447 +1 1.54048083 +1 0.65020556 +1
O -2.39256078 +1 -5.65407923 +1 3.12637337 +1
O 0.73788201 +1 -1.78819901 +1 2.99083207 +1
O -5.54702611 +1 -1.22250910 +1 -1.36662503 +1
O -0.75923036 +1 -4.67450083 +1 1.28664812 +1
O -1.65495947 +1 2.51889330 +1 -1.20396156 +1
O -2.61611996 +1 -2.66356477 +1 -0.48336899 +1
O 3.66564759 +1 -3.24525422 +1 3.86431410 +1
O -1.11872188 +1 0.22045090 +1 1.22119427 +1
O -0.22939771 +1 -6.98395742 +1 3.70058337 +1
Tv 1.47091054 +1 -3.84201395 +1 -5.91824464 +1
Tv 7.23680161 +1 -7.84361102 +1 6.89371287 +1
Tv 5.56306609 +1 6.63371528 +1 1.73193343 +1