SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 07:20:08 2021
No. of days remaining = 363
Empirical Formula: O44 Mn4 P16 = 64 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Manganese(ii) tetraphosphate (MnP4O11) (ICSD 4282)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3961.57378 KCAL/MOL = -16575.22469 KJ/MOL
H.o.F. per unit cell = -990.39344 KCAL, for 4 unit cells, unit cell = O11 Mn1 P4
TOTAL ENERGY = -16821.08046 EV
ELECTRONIC ENERGY = -87931775.08281 EV
CORE-CORE REPULSION = 87914954.00235 EV
VOLUME OF UNIT CELL = 592.649 CUBIC ANGSTROMS
DENSITY = 3.977 GRAMS/CC
A = 12.064 ANGSTROMS
B = 8.245 ANGSTROMS
C = 7.844 ANGSTROMS
ALPHA = 130.574 DEGREES
BETA = 90.882 DEGREES
GAMMA = 89.406 DEGREES
GRADIENT NORM = 4.74481 = 0.59310 PER ATOM
NO. OF FILLED LEVELS = 186
IONIZATION POTENTIAL = 4.629836 EV
HOMO LUMO ENERGIES (EV) = -4.630 0.144
MOLECULAR WEIGHT = 1419.3058
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.11 GPa
Tv( 66) Pressure: -0.05 GPa
Tv( 67) Pressure: 0.06 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 25 MINUTES AND 50.523 SECONDS
COMPUTATION TIME = 25 MINUTES AND 38.834 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Manganese(ii) tetraphosphate (MnP4O11) (ICSD 4282)
Mn 0.96191245 +1 0.18354761 +1 -0.20413428 +1
Mn 6.91258216 +1 -0.23223961 +1 0.10997913 +1
Mn -1.71650463 +1 3.19443200 +1 0.19082741 +1
Mn 4.50936922 +1 0.33868215 +1 7.15593374 +1
P 5.26179507 +1 -1.56440417 +1 2.37802713 +1
P -0.81249146 +1 1.60776018 +1 -2.31836634 +1
P 6.04156945 +1 -1.89896814 +1 -2.54909863 +1
P 0.02957885 +1 1.82911947 +1 2.32054295 +1
P 3.43815528 +1 -0.86357677 +1 4.82091440 +1
P -2.56366276 +1 0.97063723 +1 -4.91101628 +1
P -4.13771356 +1 1.12487496 +1 2.34507310 +1
P 1.72904398 +1 -1.08666196 +1 -2.60431384 +1
P 1.30536634 +1 -0.88760822 +1 2.55440823 +1
P -4.78498269 +1 0.97530795 +1 -2.72167925 +1
P -1.98238077 +1 1.12373093 +1 4.63014789 +1
P 3.99851639 +1 -1.09812666 +1 -4.72607646 +1
P 4.08880254 +1 0.52776558 +1 0.18027048 +1
P -2.00621870 +1 -0.50539072 +1 -0.33633147 +1
P -4.79609544 +1 2.87568631 +1 -0.18276392 +1
P 1.33336465 +1 -2.84870196 +1 0.12748094 +1
O 3.84582825 +1 1.77627103 +1 -0.89144206 +1
O -2.17885961 +1 -1.79470584 +1 0.75568332 +1
O -4.59712638 +1 1.63751410 +1 0.89840557 +1
O 1.50728469 +1 -1.55946025 +1 -1.03674622 +1
O 2.13494986 +1 -0.96371454 +1 3.89316195 +1
O -3.51041400 +1 1.11099641 +1 -3.65630427 +1
O -2.91709307 +1 1.15294166 +1 3.35476754 +1
O 3.02240007 +1 -1.20539146 +1 -3.44743399 +1
O 0.27545352 +1 1.81795731 +1 -3.45371131 +1
O -5.51434440 +1 1.41165578 +1 -4.08263021 +1
O -1.18647777 +1 1.57040806 +1 3.29733732 +1
O 4.78444162 +1 -1.55743517 +1 -3.42748922 +1
O 4.12442943 +1 -1.13495803 +1 3.38993586 +1
O -1.55325990 +1 1.29170150 +1 -3.71967328 +1
O 7.18481198 +1 -2.33188963 +1 -3.56875447 +1
O 0.52391795 +1 -1.38234866 +1 -3.52500555 +1
O 5.28904940 +1 -0.46105935 +1 1.17685898 +1
O -0.86918030 +1 0.47049498 +1 -1.24753044 +1
O 6.17155315 +1 0.57533206 +1 6.14024189 +1
O 0.75170882 +1 3.08446564 +1 1.70645644 +1
O 0.85221982 +1 0.51286343 +1 1.86182819 +1
O 6.84444577 +1 -0.56335132 +1 -1.99640228 +1
O -1.50901607 +1 2.92767733 +1 -1.75263780 +1
O 4.42437519 +1 0.33244998 +1 -5.36366804 +1
O 1.51393179 +1 0.40974318 +1 -1.91419548 +1
O 7.44720004 +1 -0.46302831 +1 1.89485828 +1
O -2.58635199 +1 -0.52324012 +1 -5.54896833 +1
O 4.15129227 +1 0.52737659 +1 5.31158472 +1
O -1.07236557 +1 1.78729412 +1 0.84080329 +1
O 3.81868778 +1 -1.77055702 +1 -0.03995730 +1
O 0.80297701 +1 1.75555639 +1 -0.29057243 +1
O 7.60156434 +1 -1.63496464 +1 -0.16717142 +1
O 1.35184602 +1 -1.52728497 +1 1.11446274 +1
O -4.91214618 +1 1.60019169 +1 -1.27034299 +1
O -2.01576956 +1 -1.71424629 +1 -1.40838886 +1
O 4.13856607 +1 1.83816363 +1 1.25186123 +1
O 2.58246120 +1 -0.01055014 +1 0.51584728 +1
O -3.18477818 +1 0.45206517 +1 -0.07386718 +1
O -3.27771245 +1 3.29339818 +1 -0.62614026 +1
O 2.52185435 +1 -3.65143984 +1 -0.46427909 +1
O 5.39140672 +1 0.05850276 +1 -0.78709570 +1
O -0.47068221 +1 -0.50472884 +1 0.45061169 +1
O -6.07799564 +1 3.37120620 +1 0.80843163 +1
O -0.23282887 +1 3.96224869 +1 -0.19598134 +1
Tv 12.06325837 +1 -0.11741172 +1 0.10161349 +1
Tv 0.05710715 +1 3.53429958 +1 7.44941014 +1
Tv -0.02926921 +1 3.19627522 +1 -7.16369171 +1