SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 15:24:36 2021
No. of days remaining = 365
Empirical Formula: C24 O48 K24 = 96 atoms
MERS=(3,2,1) Z=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium oxalate (QQQAZJ05)
H=-321.7 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3428.41665 KCAL/MOL = -14344.49525 KJ/MOL
H.o.F. per unit cell = -285.70139 KCAL, for 12 unit cells, unit cell = C2 O4 K2
TOTAL ENERGY = -17329.43491 EV
ELECTRONIC ENERGY = -38154398.64631 EV
CORE-CORE REPULSION = 38137069.21140 EV
VOLUME OF UNIT CELL = 257.703 CUBIC ANGSTROMS
DENSITY = 2.142 GRAMS/CC
A = 3.630 ANGSTROMS
B = 6.280 ANGSTROMS
C = 11.305 ANGSTROMS
ALPHA = 90.208 DEGREES
BETA = 89.866 DEGREES
GAMMA = 90.005 DEGREES
VOLUME OF CLUSTER = 1546.21587 ANGSTROMS**3 = 931.152 CM**3/MOLE
GRADIENT NORM = 4.58300 = 0.46775 PER ATOM
NO. OF FILLED LEVELS = 204
IONIZATION POTENTIAL = 9.542757 EV
HOMO LUMO ENERGIES (EV) = -9.543 0.576
MOLECULAR WEIGHT = 1994.5944
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.03 GPa
Tv( 98) Pressure: 0.10 GPa
Tv( 99) Pressure: 0.12 GPa
SCF CALCULATIONS = 10
WALL-CLOCK TIME = 1 MINUTE AND 32.789 SECONDS
COMPUTATION TIME = 1 MINUTE AND 31.118 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(3,2,1) Z=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium oxalate (QQQAZJ05)
H=-321.7 hr=crc
C -0.03948480 +1 -0.15223389 +1 -0.16464475 +1
O 1.20029763 +1 -0.12679762 +1 -0.16647133 +1
O -0.78016270 +1 0.85326848 +1 -0.17392454 +1
C -0.74007827 +1 -1.54947964 +1 -0.14876120 +1
O -1.97952860 +1 -1.57693861 +1 -0.14137651 +1
O 0.00062330 +1 -2.55575740 +1 -0.14363058 +1
C -4.58451491 +1 5.02980056 +1 -0.18368963 +1
O -5.80102981 +1 4.78997694 +1 -0.18483821 +1
O -4.07689076 +1 6.17145488 +1 -0.18493273 +1
C -3.60009144 +1 3.81646213 +1 -0.17757541 +1
O -2.38415118 +1 4.05991681 +1 -0.17831888 +1
O -4.10662906 +1 2.67505857 +1 -0.17096258 +1
K -3.15680535 +1 0.61222257 +1 -1.98256466 +1
K -1.70029249 +1 6.46699035 +1 -1.99606962 +1
K -0.26335936 +1 3.06560711 +1 -1.98620901 +1
K -3.85775581 +1 -3.01929884 +1 -1.96446094 +1
C -0.04268930 +1 -0.14806015 +1 3.46914424 +1
O 1.19707137 +1 -0.12247766 +1 3.46721318 +1
O -0.78338794 +1 0.85752237 +1 3.45835463 +1
C -0.74310790 +1 -1.54537981 +1 3.48506728 +1
O -1.98272861 +1 -1.57244772 +1 3.49081511 +1
O -0.00278941 +1 -2.55173168 +1 3.48927833 +1
C -4.58547339 +1 5.03129375 +1 3.45400342 +1
O -5.80137651 +1 4.79100991 +1 3.45396871 +1
O -4.07752652 +1 6.17317875 +1 3.44972650 +1
C -3.60058178 +1 3.81821606 +1 3.45879180 +1
O -2.38460422 +1 4.06136231 +1 3.45638128 +1
O -4.10712260 +1 2.67687013 +1 3.46352868 +1
K -3.16205440 +1 0.61741979 +1 1.64801790 +1
K -1.69461975 +1 6.46931755 +1 1.63329038 +1
K -0.26716085 +1 3.06811644 +1 1.64372699 +1
K -3.85143216 +1 -3.01531862 +1 1.66618002 +1
C -0.04584472 +1 -0.14736156 +1 7.09792018 +1
O 1.19371943 +1 -0.12051928 +1 7.09392323 +1
O -0.78776306 +1 0.85745373 +1 7.08978517 +1
C -0.74537516 +1 -1.54480859 +1 7.11314767 +1
O -1.98494538 +1 -1.57273048 +1 7.11762368 +1
O -0.00465858 +1 -2.55086553 +1 7.11791857 +1
C -4.58213711 +1 5.03348069 +1 7.09207522 +1
O -5.79886776 +1 4.79552849 +1 7.09057837 +1
O -4.07319145 +1 6.17468785 +1 7.09037526 +1
C -3.59920699 +1 3.81904999 +1 7.09214031 +1
O -2.38316099 +1 4.06187336 +1 7.08591394 +1
O -4.10748614 +1 2.67834519 +1 7.09614249 +1
K -3.16369356 +1 0.61798100 +1 5.27996656 +1
K -1.69563643 +1 6.46938986 +1 5.26615283 +1
K -0.26749394 +1 3.06823238 +1 5.27685195 +1
K -3.85224649 +1 -3.01453283 +1 5.29869904 +1
C 6.21217932 +1 0.52773524 +1 -0.16559757 +1
O 7.45191767 +1 0.54807772 +1 -0.17336986 +1
O 5.47600251 +1 1.53676089 +1 -0.16950701 +1
C 5.50677642 +1 -0.86651115 +1 -0.14760018 +1
O 4.26697202 +1 -0.88909159 +1 -0.14186500 +1
O 6.24324421 +1 -1.87567588 +1 -0.13948878 +1
C 1.64526870 +1 5.71032801 +1 -0.18157072 +1
O 0.42906767 +1 5.46898373 +1 -0.18132388 +1
O 2.15110360 +1 6.85256382 +1 -0.18519241 +1
C 2.62989047 +1 4.49679162 +1 -0.17467828 +1
O 3.84591569 +1 4.74071412 +1 -0.17309356 +1
O 2.12400499 +1 3.35473429 +1 -0.17018325 +1
K 3.08856261 +1 1.30028118 +1 -1.98186787 +1
K 4.53160175 +1 7.14922176 +1 -1.99519100 +1
K 5.98381892 +1 3.75474100 +1 -1.98899808 +1
K 2.37528593 +1 -2.32591951 +1 -1.96668255 +1
C 6.20723943 +1 0.52912255 +1 3.46892701 +1
O 7.44704182 +1 0.55119864 +1 3.46072704 +1
O 5.47057610 +1 1.53779146 +1 3.46397104 +1
C 5.50340218 +1 -0.86557419 +1 3.48544618 +1
O 4.26347633 +1 -0.89032503 +1 3.48935446 +1
O 6.24111551 +1 -1.87374399 +1 3.49216404 +1
C 1.64620416 +1 5.71282806 +1 3.45578505 +1
O 0.42998878 +1 5.47143046 +1 3.45752070 +1
O 2.15211912 +1 6.85501899 +1 3.44995195 +1
C 2.63047942 +1 4.49943811 +1 3.46001840 +1
O 3.84679894 +1 4.74296988 +1 3.45948809 +1
O 2.12460240 +1 3.35773497 +1 3.46265784 +1
K 3.08298242 +1 1.30470338 +1 1.64867970 +1
K 4.53479206 +1 7.15286331 +1 1.63431494 +1
K 5.97758283 +1 3.75670776 +1 1.64178700 +1
K 2.38094306 +1 -2.32054455 +1 1.66382796 +1
C 6.20611271 +1 0.53056014 +1 7.09990391 +1
O 7.44558625 +1 0.55264431 +1 7.09032679 +1
O 5.46920868 +1 1.53941201 +1 7.09646357 +1
C 5.50227348 +1 -0.86438741 +1 7.11670385 +1
O 4.26239328 +1 -0.88920045 +1 7.11955934 +1
O 6.24010135 +1 -1.87255176 +1 7.12323418 +1
C 1.64750676 +1 5.71431899 +1 7.09294221 +1
O 0.43118566 +1 5.47445896 +1 7.09205564 +1
O 2.15404215 +1 6.85638680 +1 7.09007635 +1
C 2.63055236 +1 4.49984504 +1 7.09369528 +1
O 3.84694385 +1 4.74211039 +1 7.08923828 +1
O 2.12318168 +1 3.35854932 +1 7.09685534 +1
K 3.08190883 +1 1.30565868 +1 5.28063862 +1
K 4.53497119 +1 7.15409049 +1 5.26814142 +1
K 5.97776717 +1 3.75761283 +1 5.27456246 +1
K 2.37888222 +1 -2.32062019 +1 5.29602910 +1
Tv -0.00236800 +1 0.00582881 +1 10.88900190 +1
Tv 12.48566236 +1 1.36792665 +1 0.00087430 +1
Tv 1.19047218 +1 -11.24243399 +1 0.03263671 +1