SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 15:11:42 2021
No. of days remaining = 365
Empirical Formula: H8 O48 K8 As16 = 80 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium dihydrogen arsenate (KHAs2O6)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2449.80336 KCAL/MOL = -10249.97726 KJ/MOL
H.o.F. per unit cell = -306.22542 KCAL, for 8 unit cells, unit cell = H1 O6 K1 As2
TOTAL ENERGY = -16402.21954 EV
ELECTRONIC ENERGY = -41338942.68504 EV
CORE-CORE REPULSION = 41322540.46551 EV
VOLUME OF UNIT CELL = 612.462 CUBIC ANGSTROMS
DENSITY = 3.101 GRAMS/CC
A = 6.557 ANGSTROMS
B = 10.351 ANGSTROMS
C = 9.030 ANGSTROMS
ALPHA = 90.070 DEGREES
BETA = 92.190 DEGREES
GAMMA = 89.925 DEGREES
VOLUME OF CLUSTER = 1224.92422 ANGSTROMS**3 = 737.666 CM**3/MOLE
GRADIENT NORM = 6.24556 = 0.69827 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 9.298311 EV
HOMO LUMO ENERGIES (EV) = -9.298 -0.909
MOLECULAR WEIGHT = 2287.5664
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.00 GPa
Tv( 82) Pressure: -0.01 GPa
Tv( 83) Pressure: 0.02 GPa
SCF CALCULATIONS = 76
WALL-CLOCK TIME = 36 MINUTES AND 37.953 SECONDS
COMPUTATION TIME = 35 MINUTES AND 58.983 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium dihydrogen arsenate (KHAs2O6)
K 0.02885173 +1 -0.02609977 +1 0.41596508 +1
As -4.85040591 +1 1.37215579 +1 -1.21977421 +1
As -3.49570378 +1 6.25593347 +1 -1.22811701 +1
As -1.42859201 +1 3.17195992 +1 3.00841858 +1
As -3.61828524 +1 1.18211261 +1 1.73325966 +1
As -7.67884895 +1 2.29857129 +1 -2.59669036 +1
As -2.67722349 +1 3.36809623 +1 0.06944262 +1
As -10.57144544 +1 2.24231749 +1 -2.32500541 +1
K -5.36180467 +1 -0.79072151 +1 -4.75491347 +1
K -3.27456118 +1 3.48506954 +1 -4.40776564 +1
K -3.65757562 +1 -2.59529011 +1 -1.13521457 +1
O -2.70094237 +1 -1.28652401 +1 4.56709481 +1
O -4.34395864 +1 0.33055436 +1 -2.33146201 +1
O -3.59121245 +1 5.83690273 +1 -2.76638435 +1
O -1.92429661 +1 4.20893015 +1 4.12694238 +1
O -4.22094065 +1 -2.62901297 +1 2.77937236 +1
O -3.86460117 +1 2.78388919 +1 -1.30082775 +1
O -7.72203416 +1 0.44688307 +1 -3.01164330 +1
O -2.41306577 +1 1.75746763 +1 3.09019237 +1
O -4.81147845 +1 0.65576753 +1 0.37273116 +1
O -7.67870229 +1 4.14333509 +1 -2.20105423 +1
O -1.48534186 +1 3.90273698 +1 1.42111650 +1
O -4.90730500 +1 7.13610671 +1 -0.70003093 +1
O -2.83869322 +1 -0.48441385 +1 1.77843071 +1
O -6.49584748 +1 1.94051817 +1 -1.22461753 +1
O -3.43621854 +1 5.04168515 +1 0.02310558 +1
O 0.21964925 +1 2.61347597 +1 3.00945002 +1
O -4.81666169 +1 0.78693339 +1 3.00195817 +1
O -6.38589596 +1 2.49425840 +1 -3.80859614 +1
O -1.47527242 +1 3.73037274 +1 -1.21320381 +1
O -11.86274095 +1 2.06340030 +1 -1.10713025 +1
O -3.99656481 +1 2.94187327 +1 1.35493039 +1
O -9.20716464 +1 2.51931888 +1 -3.60333510 +1
O -2.30115199 +1 1.60891019 +1 0.44324119 +1
O -9.04244612 +1 2.01888083 +1 -1.31909830 +1
H -5.54380822 +1 1.43809724 +1 3.13411155 +1
H -6.60768788 +1 3.03558559 +1 -4.60492202 +1
H -0.98994543 +1 2.94093602 +1 -1.54455906 +1
H -11.67259656 +1 1.45926201 +1 -0.34844973 +1
As -2.78090144 +1 -1.70194736 +1 3.02542005 +1
K 3.00143968 +1 -1.24730239 +1 -5.24401242 +1
As -1.86066666 +1 0.21136306 +1 -6.82999440 +1
As -0.39541447 +1 5.11576283 +1 -6.95590479 +1
As 1.68822785 +1 2.05957770 +1 -2.75674807 +1
As -0.57335976 +1 0.08694148 +1 -3.90589695 +1
As -4.64364515 +1 1.18053698 +1 -8.23883709 +1
As 0.36865143 +1 2.20158627 +1 -5.66284594 +1
As -7.53513544 +1 1.06076468 +1 -8.03230008 +1
K -2.27373214 +1 -1.90732605 +1 -10.46838841 +1
K -0.25736065 +1 2.25812478 +1 -9.99974246 +1
K -0.52611910 +1 -3.79315784 +1 -6.85163072 +1
O 0.24491923 +1 -2.43373130 +1 -1.08946435 +1
O -1.35102169 +1 -0.83511587 +1 -7.92714817 +1
O -0.46641718 +1 4.68708613 +1 -8.50044682 +1
O 1.24713057 +1 3.16495227 +1 -1.70025669 +1
O -1.23066997 +1 -3.80971854 +1 -2.88336614 +1
O -0.90745673 +1 1.65054970 +1 -6.94835188 +1
O -4.64874317 +1 -0.66552354 +1 -8.71208343 +1
O 0.67779075 +1 0.66084702 +1 -2.60429417 +1
O -1.84072188 +1 -0.42551484 +1 -5.20757219 +1
O -4.68371104 +1 3.01428295 +1 -7.80448364 +1
O 1.65881230 +1 2.69062538 +1 -4.38562653 +1
O -1.83591790 +1 5.96779683 +1 -6.46288887 +1
O 0.16243641 +1 -1.61081115 +1 -3.85675842 +1
O -3.50238641 +1 0.80598011 +1 -6.84856079 +1
O -0.35220428 +1 3.90098258 +1 -5.70984149 +1
O 3.30954795 +1 1.41796301 +1 -2.73054224 +1
O -1.71958907 +1 -0.23216178 +1 -2.57691909 +1
O -3.32270978 +1 1.44221683 +1 -9.41778085 +1
O 1.50679015 +1 2.51150733 +1 -7.00271035 +1
O -8.85433988 +1 0.81250199 +1 -6.84827275 +1
O -0.89587817 +1 1.85904536 +1 -4.29464924 +1
O -6.14204187 +1 1.41299398 +1 -9.26882347 +1
O 0.68774227 +1 0.42778970 +1 -5.26684170 +1
O -6.03655203 +1 0.83417035 +1 -7.00001030 +1
H -2.60822893 +1 0.19558797 +1 -2.65134969 +1
H -3.59905776 +1 1.77205124 +1 -10.30313782 +1
H 2.35805121 +1 2.00955207 +1 -6.97723835 +1
H -8.57637850 +1 0.50441818 +1 -5.95625119 +1
As 0.17868377 +1 -2.84727169 +1 -2.63733323 +1
Tv 6.03143338 +1 -2.34526777 +1 -11.40629655 +1
Tv 6.31090131 +1 -6.72229583 +1 4.70376468 +1
Tv 5.66529801 +1 6.73980245 +1 2.00675526 +1