SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 17:50:16 2021
No. of days remaining = 364
Empirical Formula: C16 H32 O12 Se4 Cl8 = 72 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Dioxane-seleninyl-dichloride (DOXSEC)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -744.29547 KCAL/MOL = -3114.13225 KJ/MOL
H.o.F. per unit cell = -186.07387 KCAL, for 4 unit cells, unit cell = C4 H8 O3 Se1 Cl2
TOTAL ENERGY = -8716.75546 EV
ELECTRONIC ENERGY = -25032595.00970 EV
CORE-CORE REPULSION = 25023878.25424 EV
VOLUME OF UNIT CELL = 706.694 CUBIC ANGSTROMS
DENSITY = 2.387 GRAMS/CC
A = 11.610 ANGSTROMS
B = 7.621 ANGSTROMS
C = 7.989 ANGSTROMS
ALPHA = 89.281 DEGREES
BETA = 90.512 DEGREES
GAMMA = 91.079 DEGREES
GRADIENT NORM = 4.04013 = 0.47613 PER ATOM
NO. OF FILLED LEVELS = 124
IONIZATION POTENTIAL = 8.022582 EV
HOMO LUMO ENERGIES (EV) = -8.023 -1.069
MOLECULAR WEIGHT = 1015.8856
Pressure required to constrain translation vectors
Tv( 73) Pressure: 0.02 GPa
Tv( 74) Pressure: 0.02 GPa
Tv( 75) Pressure: -0.00 GPa
SCF CALCULATIONS = 61
WALL-CLOCK TIME = 16 MINUTES AND 41.707 SECONDS
COMPUTATION TIME = 16 MINUTES AND 32.523 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Dioxane-seleninyl-dichloride (DOXSEC)
Se 0.03630897 +1 0.15360252 +1 -0.10905485 +1
Cl -7.44769859 +1 0.46479414 +1 5.54449725 +1
Cl -6.71887349 +1 3.83858507 +1 5.86312562 +1
O -5.38614646 +1 1.88969211 +1 3.86780437 +1
Se -5.43045796 +1 1.83355299 +1 5.47884372 +1
Cl -1.81229903 +1 -1.25780705 +1 0.61086293 +1
Cl -1.24082034 +1 2.16258964 +1 0.29973858 +1
O 0.79055702 +1 0.05979532 +1 1.31444808 +1
Se -6.93754143 +1 1.79999311 +1 1.27122566 +1
Cl -4.60983060 +1 1.66096352 +1 1.25984680 +1
Cl -6.91866338 +1 4.13782709 +1 1.53561374 +1
O -7.00432801 +1 1.83756782 +1 -0.38661975 +1
Se 0.63448682 +1 -0.08808709 +1 4.30297543 +1
Cl 2.72174711 +1 -0.16232517 +1 3.26305861 +1
Cl 0.54896095 +1 2.25966247 +1 4.18878933 +1
O 1.31419350 +1 -0.13380752 +1 5.81519063 +1
O -3.73481091 +1 3.17632990 +1 5.22792659 +1
O -1.73982141 +1 5.13926966 +1 5.02758340 +1
C -3.70283122 +1 4.05134342 +1 4.08569334 +1
C -2.27377527 +1 4.52266758 +1 3.84598487 +1
H -4.41427393 +1 4.88032761 +1 4.25273699 +1
H -4.08584859 +1 3.43245686 +1 3.23827142 +1
H -1.60069515 +1 3.69909264 +1 3.55541863 +1
H -2.20613502 +1 5.33209771 +1 3.08447825 +1
H -1.37760857 +1 4.84123044 +1 6.99723779 +1
H -1.15036167 +1 3.38858307 +1 5.95646429 +1
H -3.36573395 +1 3.13415372 +1 7.21001461 +1
H -3.90456174 +1 4.73836570 +1 6.60113277 +1
C -1.80475898 +1 4.25609551 +1 6.15680413 +1
C -3.25634914 +1 3.86773510 +1 6.38866836 +1
O -9.05693832 +1 -2.19234667 +1 1.86225247 +1
O -7.14632522 +1 -0.23295527 +1 1.27054562 +1
C -8.49936257 +1 -1.39254414 +1 2.92004511 +1
C -7.10341373 +1 -0.92892096 +1 2.52511520 +1
H -9.18964347 +1 -0.55751277 +1 3.13962469 +1
H -8.48207316 +1 -2.06837998 +1 3.80734026 +1
H -6.38542254 +1 -1.76198704 +1 2.42859274 +1
H -6.68328571 +1 -0.17119578 +1 3.22436556 +1
H -7.70393388 +1 -0.40255906 +1 -0.66816890 +1
H -7.06943522 +1 -1.91704348 +1 0.07439683 +1
H -9.61404748 +1 -2.11686246 +1 -0.07562077 +1
H -9.79965919 +1 -0.55726417 +1 0.79774463 +1
C -7.72751643 +1 -1.04375641 +1 0.23727606 +1
C -9.13680972 +1 -1.42977409 +1 0.65079262 +1
O 1.84591153 +1 5.65593633 +1 -0.56906933 +1
O -0.83530055 +1 5.73567204 +1 0.22474182 +1
C 0.82811039 +1 6.04814317 +1 -1.50565340 +1
C -0.46649787 +1 5.35589779 +1 -1.10648669 +1
H 0.74917496 +1 7.15163597 +1 -1.50604910 +1
H 1.21111941 +1 5.71032365 +1 -2.49073982 +1
H -0.38785107 +1 4.25238312 +1 -1.14981040 +1
H -1.32443650 +1 5.66428788 +1 -1.72946042 +1
H -0.17216946 +1 5.64499026 +1 2.14286786 +1
H 0.29239252 +1 4.24691244 +1 1.11839402 +1
H 2.36093612 +1 5.76360984 +1 1.39127997 +1
H 1.38799735 +1 7.16437627 +1 0.79756527 +1
C 0.20325142 +1 5.34869295 +1 1.14140941 +1
C 1.49334412 +1 6.06303600 +1 0.76902561 +1
O -1.36621433 +1 0.04334890 +1 4.69793450 +1
O -4.11406650 +1 0.13685594 +1 5.21229580 +1
C -1.84602856 +1 0.39305628 +1 6.00788722 +1
C -3.18429848 +1 -0.30086111 +1 6.21238950 +1
H -1.91149834 +1 1.49394202 +1 6.08356711 +1
H -1.05961897 +1 0.02670479 +1 6.69979785 +1
H -3.10497972 +1 -1.40459680 +1 6.16106058 +1
H -3.66017661 +1 -0.03026263 +1 7.17113214 +1
H -4.40100919 +1 0.15498638 +1 3.20771974 +1
H -3.54701518 +1 -1.29657305 +1 3.82922707 +1
H -1.79315280 +1 0.22695722 +1 2.72435027 +1
H -2.36725740 +1 1.60452555 +1 3.74118503 +1
C -3.61399422 +1 -0.19534947 +1 3.90594839 +1
C -2.28051069 +1 0.50288795 +1 3.68079410 +1
Tv 10.74566249 +1 3.68584338 +1 -2.39675726 +1
Tv 2.16292652 +1 -7.26566114 +1 -0.78112193 +1
Tv -1.86866247 +1 0.17342689 +1 -7.76575447 +1