SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.055M) Thu Feb 25 11:14:57 2021 No. of days remaining = 364 Empirical Formula: C16 H40 N4 O4 Se4 Br20 = 88 atoms MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF bis(Morpholinium) bis(mu-2-bromo)-octabromo-di-selenate(iv) (RAFYUS) GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -622.57365 KCAL/MOL = -2604.84814 KJ/MOL H.o.F. per unit cell = -155.64341 KCAL, for 4 unit cells, unit cell = C4 H10 N1 O1 Se1 Br5 TOTAL ENERGY = -9532.33619 EV ELECTRONIC ENERGY = -36032385.07290 EV CORE-CORE REPULSION = 36022852.73671 EV VOLUME OF UNIT CELL = 1160.120 CUBIC ANGSTROMS DENSITY = 3.244 GRAMS/CC A = 7.950 ANGSTROMS B = 7.978 ANGSTROMS C = 18.341 ANGSTROMS ALPHA = 90.951 DEGREES BETA = 91.298 DEGREES GAMMA = 93.856 DEGREES GRADIENT NORM = 4.93955 = 0.52656 PER ATOM NO. OF FILLED LEVELS = 156 IONIZATION POTENTIAL = 9.739255 EV HOMO LUMO ENERGIES (EV) = -9.739 -2.585 MOLECULAR WEIGHT = 2266.4364 Pressure required to constrain translation vectors Tv( 89) Pressure: 0.00 GPa Tv( 90) Pressure: -0.00 GPa Tv( 91) Pressure: -0.11 GPa SCF CALCULATIONS = 13 WALL-CLOCK TIME = 6 MINUTES AND 29.355 SECONDS COMPUTATION TIME = 6 MINUTES AND 17.936 SECONDS FINAL GEOMETRY OBTAINED MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF bis(Morpholinium) bis(mu-2-bromo)-octabromo-di-selenate(iv) (RAFYUS) Se 0.06252461 +1 0.04333554 +1 -0.14184940 +1 Br -0.44702123 +1 -2.60117633 +1 -4.25375092 +1 Br -3.14789960 +1 1.76756848 +1 -3.50632077 +1 Br -3.86890128 +1 -1.60268156 +1 -5.12483315 +1 Br 0.42225222 +1 0.93379765 +1 -3.30094532 +1 Br -1.17829809 +1 0.35496595 +1 -6.40701102 +1 Br -1.27383850 +1 2.29799406 +1 -0.10713889 +1 Br 1.42219858 +1 -2.09298464 +1 -0.86647367 +1 Br 2.19171616 +1 1.27222320 +1 0.75572698 +1 Br -2.11358061 +1 -1.21442297 +1 -1.07168445 +1 Br -0.53304546 +1 -0.63761387 +1 2.02911678 +1 Se -1.75713405 +1 -0.33455445 +1 -4.23727545 +1 Se -4.46898932 +1 -3.46638731 +1 3.96571001 +1 Br -5.92853052 +1 -1.40503328 +1 4.67732320 +1 Br -3.18623084 +1 -5.74849796 +1 3.87470167 +1 Br -2.38459273 +1 -2.17759910 +1 4.85458658 +1 Br -0.24866880 +1 -0.89120599 +1 5.82013949 +1 Br -4.06855322 +1 -2.81772367 +1 1.74498279 +1 Se -0.70314038 +1 -2.09186458 +1 8.86402459 +1 Br 0.76927206 +1 -4.14992140 +1 8.14075949 +1 Br -1.95266985 +1 0.21837127 +1 8.96777005 +1 Br -2.82092625 +1 -3.33505667 +1 7.98629651 +1 Br -4.94522526 +1 -4.66484585 +1 7.01714812 +1 Br -1.08045978 +1 -2.80181812 +1 11.07219316 +1 O -6.36399023 +1 -0.47552585 +1 10.45987630 +1 N -6.35736374 +1 -1.79764790 +1 7.95286747 +1 H -5.98869066 +1 -2.52307850 +1 7.30033971 +1 H -7.08734034 +1 -1.25609324 +1 7.44262969 +1 C -7.43414948 +1 -1.33827177 +1 10.13883456 +1 H -8.28702262 +1 -0.76784483 +1 9.72681499 +1 H -7.73191918 +1 -1.74657315 +1 11.12589603 +1 C -5.85082576 +1 0.17492810 +1 9.31500204 +1 H -5.10140024 +1 0.86575497 +1 9.73752003 +1 H -6.63812876 +1 0.76106025 +1 8.81374402 +1 C -5.24194342 +1 -0.86590337 +1 8.37886446 +1 H -4.76998823 +1 -0.40401292 +1 7.48663344 +1 H -4.45561657 +1 -1.44957985 +1 8.91044428 +1 C -6.94606395 +1 -2.43863029 +1 9.19297149 +1 H -6.16722089 +1 -3.06795812 +1 9.67835083 +1 H -7.78940381 +1 -3.11756755 +1 8.92737466 +1 O -5.57327514 +1 -0.05524987 +1 0.95654618 +1 N -4.83919094 +1 2.47093536 +1 -0.09267942 +1 H -5.02689784 +1 3.48182023 +1 -0.27112582 +1 H -3.92244787 +1 2.24028464 +1 -0.53110263 +1 C -4.56274893 +1 0.68542895 +1 1.60752973 +1 H -3.56207503 +1 0.35837218 +1 1.27084311 +1 H -4.68013069 +1 0.39730091 +1 2.67071996 +1 C -5.56673364 +1 0.16077837 +1 -0.44088414 +1 H -6.32873302 +1 -0.54811481 +1 -0.80752695 +1 H -4.59035681 +1 -0.10726098 +1 -0.87727679 +1 C -5.92589347 +1 1.61783837 +1 -0.71525233 +1 H -6.00529028 +1 1.83385324 +1 -1.80251000 +1 H -6.90571874 +1 1.86924583 +1 -0.24962019 +1 C -4.79878491 +1 2.18431352 +1 1.39457948 +1 H -5.76308976 +1 2.50501250 +1 1.84893436 +1 H -3.99567231 +1 2.77539505 +1 1.89150018 +1 O -2.77692639 +1 1.66139063 +1 3.63476454 +1 N -2.61357427 +1 3.07666075 +1 6.08571310 +1 H -2.87851411 +1 3.87879877 +1 6.69749347 +1 H -1.98991193 +1 2.44860406 +1 6.63780962 +1 C -1.59326753 +1 2.37040402 +1 3.92936446 +1 H -0.83352532 +1 1.69409950 +1 4.35919411 +1 H -1.24373525 +1 2.69821436 +1 2.92969328 +1 C -3.39186842 +1 1.14601184 +1 4.79915713 +1 H -4.23425734 +1 0.56150747 +1 4.39203905 +1 H -2.71072696 +1 0.46937142 +1 5.34217657 +1 C -3.85191057 +1 2.31333385 +1 5.66677864 +1 H -4.41546215 +1 1.98103873 +1 6.56477782 +1 H -4.51833324 +1 2.98647582 +1 5.07808932 +1 C -1.90391331 +1 3.56459272 +1 4.83907731 +1 H -2.55447249 +1 4.30225095 +1 4.32026998 +1 H -0.96124777 +1 4.09708123 +1 5.10509668 +1 O 0.11150670 +1 6.45664905 +1 -4.15656189 +1 N -0.96076090 +1 4.08387345 +1 -3.01955410 +1 H -0.89677728 +1 3.05965660 +1 -2.82884108 +1 H -1.82168888 +1 4.43930072 +1 -2.55262859 +1 C -1.00961263 +1 5.85891838 +1 -4.77080902 +1 H -1.93970253 +1 6.35606812 +1 -4.43941521 +1 H -0.85113836 +1 6.08249663 +1 -5.84495126 +1 C 0.09961762 +1 6.27930145 +1 -2.75398585 +1 H 0.97212022 +1 6.86994984 +1 -2.42003048 +1 H -0.81482829 +1 6.70801813 +1 -2.31275257 +1 C 0.25043752 +1 4.79282362 +1 -2.45191214 +1 H 0.33860341 +1 4.58849530 +1 -1.36333684 +1 H 1.17030248 +1 4.39878863 +1 -2.94585665 +1 C -1.02218894 +1 4.34798239 +1 -4.51037151 +1 H -0.15534844 +1 3.85097515 +1 -4.99857069 +1 H -1.94168016 +1 3.89786202 +1 -4.95192985 +1 Tv 3.95077194 +1 -6.78000892 +1 -1.27578204 +1 Tv 6.43576485 +1 3.87374227 +1 2.68687830 +1 Tv 3.35897930 +1 5.66554149 +1 -17.11725639 +1