SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 00:27:17 2021
No. of days remaining = 364
Empirical Formula: C24 H64 O20 Si2 F8 = 118 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
18-Crown-6 trans-tetrafluoro-diaqua-silicon dihydrate (YORRIG01)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1879.57600 KCAL/MOL = -7864.14598 KJ/MOL
H.o.F. per unit cell = -939.78800 KCAL, for 2 unit cells, unit cell = C12 H32 O10 Si1 F4
TOTAL ENERGY = -13664.23726 EV
ELECTRONIC ENERGY = -37357410.40188 EV
CORE-CORE REPULSION = 37343746.16463 EV
VOLUME OF UNIT CELL = 1001.827 CUBIC ANGSTROMS
DENSITY = 1.460 GRAMS/CC
A = 7.824 ANGSTROMS
B = 9.517 ANGSTROMS
C = 13.753 ANGSTROMS
ALPHA = 78.047 DEGREES
BETA = 90.146 DEGREES
GAMMA = 89.932 DEGREES
GRADIENT NORM = 7.65734 = 0.70492 PER ATOM
NO. OF FILLED LEVELS = 172
IONIZATION POTENTIAL = 10.515254 EV
HOMO LUMO ENERGIES (EV) = -10.515 -0.054
MOLECULAR WEIGHT = 880.9158
Pressure required to constrain translation vectors
Tv( 119) Pressure: 0.06 GPa
Tv( 120) Pressure: 0.08 GPa
Tv( 121) Pressure: 0.22 GPa
SCF CALCULATIONS = 28
WALL-CLOCK TIME = 6 MINUTES AND 7.554 SECONDS
COMPUTATION TIME = 6 MINUTES AND 4.359 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
18-Crown-6 trans-tetrafluoro-diaqua-silicon dihydrate (YORRIG01)
Si -0.01334191 +1 0.26485574 +1 0.03531450 +1
F 1.60485794 +1 0.36150244 +1 0.15683703 +1
F -0.14533305 +1 1.82382882 +1 0.48694796 +1
O -0.09410291 +1 -0.21389429 +1 1.79031998 +1
F -1.63035831 +1 0.16342646 +1 -0.08641964 +1
F 0.13040589 +1 -1.28980619 +1 -0.41747540 +1
O 0.05030539 +1 0.77062368 +1 -1.72536141 +1
Si -2.90852997 +1 -8.91306595 +1 2.01532979 +1
F -1.30970155 +1 -8.63296675 +1 2.07808035 +1
F -2.62940896 +1 -10.45275785 +1 1.56583044 +1
O -2.88682973 +1 -8.42549863 +1 0.24899635 +1
F -4.50664084 +1 -9.19974492 +1 1.94551133 +1
F -3.19203644 +1 -7.37241951 +1 2.45408002 +1
O -2.93386066 +1 -9.39064097 +1 3.77897789 +1
O -1.32357705 +1 -1.90666767 +1 5.50659777 +1
O -4.24450325 +1 -7.00219989 +1 -3.53865179 +1
O 1.56726769 +1 -1.61958938 +1 3.28241265 +1
O -1.64791417 +1 -6.30637939 +1 -0.69271709 +1
O -2.25474358 +1 -0.61972724 +1 3.30010076 +1
C -2.58372176 +1 0.52760663 +1 4.08720374 +1
C -1.29985110 +1 1.33090302 +1 4.26958812 +1
O -0.51060876 +1 0.63937033 +1 5.23334461 +1
C 0.84189058 +1 1.09841696 +1 5.27523968 +1
C 1.50258343 +1 0.27861882 +1 6.37822992 +1
O 2.29524056 +1 -0.69991155 +1 5.70719358 +1
C 2.97815259 +1 -1.55696821 +1 6.62012437 +1
C -3.40841611 +1 -1.21182389 +1 2.70053046 +1
C 3.52948849 +1 -2.71471100 +1 5.79597301 +1
C -2.91058779 +1 -2.40436173 +1 1.88586718 +1
O 2.39982417 +1 -3.35492420 +1 5.20466290 +1
O -2.13382447 +1 -3.19416769 +1 2.77434493 +1
C 2.77092734 +1 -4.44325291 +1 4.35599938 +1
C -1.31883941 +1 -4.14610920 +1 2.09480245 +1
C 1.49976568 +1 -5.25518119 +1 4.13172258 +1
C -0.65749399 +1 -4.94897244 +1 3.21218421 +1
O 0.68740784 +1 -4.47472210 +1 3.26315880 +1
O -4.97841460 +1 -8.55761260 +1 -1.41611128 +1
C -4.94338882 +1 -9.74118583 +1 -2.21770216 +1
C -3.48894290 +1 -10.18573069 +1 -2.26825173 +1
O -2.82347344 +1 -9.26063227 +1 -3.12464529 +1
C -1.40314102 +1 -9.36930994 +1 -3.01072203 +1
C -0.84608583 +1 -8.43655033 +1 -4.07977074 +1
O -0.37030545 +1 -7.30425615 +1 -3.35836121 +1
C 0.20541173 +1 -6.32116927 +1 -4.20945558 +1
C -6.30361786 +1 -8.26710743 +1 -0.97011146 +1
C 0.31310867 +1 -5.04838387 +1 -3.37295743 +1
C -6.21463287 +1 -7.01764034 +1 -0.10131100 +1
O -0.99948942 +1 -4.78583889 +1 -2.87254953 +1
O -5.61797842 +1 -6.01049106 +1 -0.91065596 +1
C -1.03418656 +1 -3.63842856 +1 -2.02121220 +1
C -5.08958073 +1 -4.93746984 +1 -0.13888493 +1
C -2.48820740 +1 -3.17682105 +1 -1.97648854 +1
C -4.59365364 +1 -3.92055442 +1 -1.16187124 +1
O -3.22214953 +1 -4.24092157 +1 -1.38514845 +1
H -3.34768855 +1 1.13529261 +1 3.56440453 +1
H -2.99800204 +1 0.15612119 +1 5.04499944 +1
H -1.52461097 +1 2.33765102 +1 4.68187285 +1
H -0.74139790 +1 1.44208582 +1 3.32177721 +1
H 0.83702154 +1 2.18046114 +1 5.51677012 +1
H 1.32252836 +1 0.93737879 +1 4.29147213 +1
H 2.17012995 +1 0.89890571 +1 7.01084568 +1
H 0.75532702 +1 -0.22854512 +1 7.01995815 +1
H 3.80721767 +1 -0.98313044 +1 7.08599706 +1
H 2.28601454 +1 -1.88743983 +1 7.41229652 +1
H -3.90985344 +1 -0.47571358 +1 2.04131190 +1
H -4.09258926 +1 -1.51885412 +1 3.51568297 +1
H 4.20271927 +1 -2.36981257 +1 4.98567053 +1
H 4.06300106 +1 -3.43588448 +1 6.44794114 +1
H -2.30839442 +1 -2.09810249 +1 1.01460778 +1
H -3.77277423 +1 -3.01006542 +1 1.53698264 +1
H 3.17143675 +1 -4.01167052 +1 3.41822326 +1
H 3.54992823 +1 -5.05655635 +1 4.84653006 +1
H -0.57243053 +1 -3.61552446 +1 1.47211952 +1
H -1.95239204 +1 -4.78505107 +1 1.45003448 +1
H 0.96744914 +1 -5.46243805 +1 5.07853550 +1
H 1.72499086 +1 -6.21517657 +1 3.62386786 +1
H -1.14178919 +1 -4.76502900 +1 4.19089798 +1
H -0.65719348 +1 -6.03322301 +1 2.99189985 +1
H -5.33786032 +1 -9.47289778 +1 -3.21749276 +1
H -5.57873646 +1 -10.52377312 +1 -1.76119039 +1
H -3.01815356 +1 -10.19247397 +1 -1.26752930 +1
H -3.39589240 +1 -11.19739004 +1 -2.71406255 +1
H -1.09766782 +1 -9.05948169 +1 -1.99243590 +1
H -1.10236052 +1 -10.42145102 +1 -3.18435106 +1
H -1.62995312 +1 -8.11836702 +1 -4.79484124 +1
H -0.00672232 +1 -8.89632637 +1 -4.63753009 +1
H -0.41429694 +1 -6.18748314 +1 -5.11133915 +1
H 1.21576887 +1 -6.66432112 +1 -4.51635230 +1
H -6.93297974 +1 -8.10856540 +1 -1.86819311 +1
H -6.69290053 +1 -9.11981489 +1 -0.37809668 +1
H 0.64732578 +1 -4.19954719 +1 -4.00198163 +1
H 0.99557188 +1 -5.17284053 +1 -2.50897600 +1
H -7.23416270 +1 -6.68171304 +1 0.18581486 +1
H -5.62419094 +1 -7.17919643 +1 0.81544154 +1
H -0.38556155 +1 -2.83812808 +1 -2.42556693 +1
H -0.65272514 +1 -3.95519919 +1 -1.02977984 +1
H -5.88846739 +1 -4.51357486 +1 0.50194557 +1
H -4.26908054 +1 -5.31820084 +1 0.49942344 +1
H -2.58953753 +1 -2.26202688 +1 -1.35754774 +1
H -2.89971479 +1 -2.98472458 +1 -2.98575103 +1
H -4.68690169 +1 -2.88556191 +1 -0.78250107 +1
H -5.12392262 +1 -4.01246318 +1 -2.12904704 +1
H -0.95199703 +1 -0.41639736 +1 2.27865556 +1
H 0.60335501 +1 -0.75733318 +1 2.29427928 +1
H -0.55157936 +1 1.51221675 +1 -2.10267128 +1
H 0.92144692 +1 0.91321938 +1 -2.20959730 +1
H -2.37702604 +1 -7.59852392 +1 -0.08498050 +1
H -3.71888513 +1 -8.44424110 +1 -0.31940468 +1
H -2.11885692 +1 -9.36156672 +1 4.37118467 +1
H -3.44274012 +1 -10.20284558 +1 4.12964971 +1
H -0.91246124 +1 -1.02914658 +1 5.42684231 +1
H -1.58545767 +1 -2.11795177 +1 4.59520593 +1
H -4.64369173 +1 -6.83136916 +1 -2.66980499 +1
H -3.64667895 +1 -7.74507317 +1 -3.37982549 +1
H 1.76840910 +1 -1.33205006 +1 4.18834072 +1
H 1.26925962 +1 -2.53614015 +1 3.37959228 +1
H -2.28347802 +1 -5.58162370 +1 -0.80468651 +1
H -1.28075852 +1 -6.41289784 +1 -1.59045440 +1
Tv 7.75543545 +1 0.95382087 +1 0.38986220 +1
Tv -0.12707542 +1 4.54368813 +1 -8.36153288 +1
Tv -1.83742706 +1 13.06440661 +1 3.88503482 +1