SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 17:39:11 2021
No. of days remaining = 365
Empirical Formula: O24 Rb8 Cl8 = 40 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium chlorate (RbClO3) (ICSD 36260)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1051.99074 KCAL/MOL = -4401.52926 KJ/MOL
H.o.F. per unit cell = -131.49884 KCAL, for 8 unit cells, unit cell = O3 Rb1 Cl1
TOTAL ENERGY = -9260.54557 EV
ELECTRONIC ENERGY = -18171313.31230 EV
CORE-CORE REPULSION = 18162052.76673 EV
VOLUME OF UNIT CELL = 92.417 CUBIC ANGSTROMS
DENSITY = 3.035 GRAMS/CC
A = 4.521 ANGSTROMS
B = 4.524 ANGSTROMS
C = 4.522 ANGSTROMS
ALPHA = 88.629 DEGREES
BETA = 88.622 DEGREES
GAMMA = 88.608 DEGREES
VOLUME OF CLUSTER = 739.33876 ANGSTROMS**3 = 445.240 CM**3/MOLE
GRADIENT NORM = 4.50974 = 0.71305 PER ATOM
NO. OF FILLED LEVELS = 104
IONIZATION POTENTIAL = 9.468487 EV
HOMO LUMO ENERGIES (EV) = -9.468 -4.149
MOLECULAR WEIGHT = 1351.3520
Pressure required to constrain translation vectors
Tv( 41) Pressure: 0.11 GPa
Tv( 42) Pressure: 0.09 GPa
Tv( 43) Pressure: 0.12 GPa
SCF CALCULATIONS = 11
WALL-CLOCK TIME = 2 MINUTES AND 14.598 SECONDS
COMPUTATION TIME = 2 MINUTES AND 12.640 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium chlorate (RbClO3) (ICSD 36260)
Rb 0.29892087 +1 -0.00982834 +1 0.00064381 +1
Cl -3.79947486 +1 -0.00804316 +1 0.00062611 +1
O -4.45446270 +1 1.34193562 +1 0.00086006 +1
O -4.44796095 +1 -0.68767705 +1 1.17043159 +1
O -4.44569157 +1 -0.68566430 +1 -1.17157327 +1
Rb 2.98005945 +1 1.81885439 +1 -3.14657777 +1
Cl -1.14427309 +1 1.80164618 +1 -3.13207427 +1
O -1.79269812 +1 3.15442369 +1 -3.13490860 +1
O -1.79727507 +1 1.12463652 +1 -1.96319860 +1
O -1.78881687 +1 1.12701317 +1 -4.30688736 +1
Rb 2.99000839 +1 -3.64179132 +1 -0.00028913 +1
Cl -1.13486160 +1 -3.63107272 +1 0.00026355 +1
O -1.79105428 +1 -2.28202952 +1 0.00073678 +1
O -1.78168748 +1 -4.31207880 +1 1.17043555 +1
O -1.77966497 +1 -4.30986617 +1 -1.17217239 +1
Rb 5.67133001 +1 -1.81561066 +1 -3.14485688 +1
Cl 1.51942290 +1 -1.81048935 +1 -3.13779650 +1
O 0.86341083 +1 -0.46124094 +1 -3.13662115 +1
O 0.87523887 +1 -2.49352148 +1 -1.96780336 +1
O 0.87570826 +1 -2.48791070 +1 -4.31166827 +1
Rb 2.97757202 +1 1.81717488 +1 3.15323978 +1
Cl -1.14603928 +1 1.80100495 +1 3.13218716 +1
O -1.79401802 +1 3.15402739 +1 3.13575588 +1
O -1.79088357 +1 1.12571651 +1 4.30585230 +1
O -1.79956794 +1 1.12488531 +1 1.96274580 +1
Rb 5.66142413 +1 3.64257343 +1 0.00315767 +1
Cl 1.50938888 +1 3.61056342 +1 0.00543760 +1
O 0.86739093 +1 4.96631707 +1 0.00522637 +1
O 0.85690486 +1 2.93688099 +1 1.17660021 +1
O 0.86045728 +1 2.93832046 +1 -1.16804814 +1
Rb 5.66834244 +1 -1.81815057 +1 3.15067751 +1
Cl 1.51878753 +1 -1.81269341 +1 3.13713082 +1
O 0.86255586 +1 -0.46374750 +1 3.13814165 +1
O 0.87625143 +1 -2.49167257 +1 4.31063717 +1
O 0.87410157 +1 -2.49458986 +1 1.96675812 +1
Rb 8.35232778 +1 0.00493719 +1 0.00370912 +1
Cl 4.17376291 +1 0.00816379 +1 0.00515695 +1
O 3.51690551 +1 1.35724201 +1 0.00470027 +1
O 3.52891405 +1 -0.67371760 +1 1.17544061 +1
O 3.53456191 +1 -0.67178023 +1 -1.16915724 +1
Tv 5.34280427 +1 3.65620588 +1 -6.31346126 +1
Tv 5.35997625 +1 -7.29016562 +1 -0.00070216 +1
Tv 5.33648669 +1 3.65431826 +1 6.32069750 +1