SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 06:27:30 2021
No. of days remaining = 364
Empirical Formula: C24 H60 O6 Cl6 Be3 = 99 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Beryllium chloride diethyl ether solvate (ETBECL)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -892.33095 KCAL/MOL = -3733.51271 KJ/MOL
H.o.F. per unit cell = -297.44365 KCAL, for 3 unit cells, unit cell = C8 H20 O2 Cl2 Be1
TOTAL ENERGY = -7236.02197 EV
ELECTRONIC ENERGY = -28395171.08292 EV
CORE-CORE REPULSION = 28387935.06095 EV
VOLUME OF UNIT CELL = 864.018 CUBIC ANGSTROMS
DENSITY = 1.316 GRAMS/CC
A = 19.501 ANGSTROMS
B = 7.189 ANGSTROMS
C = 7.132 ANGSTROMS
ALPHA = 120.204 DEGREES
BETA = 89.057 DEGREES
GAMMA = 89.845 DEGREES
GRADIENT NORM = 4.98399 = 0.50091 PER ATOM
NO. OF FILLED LEVELS = 120
IONIZATION POTENTIAL = 11.061113 EV
HOMO LUMO ENERGIES (EV) = -11.061 -0.252
MOLECULAR WEIGHT = 684.4889
Pressure required to constrain translation vectors
Tv( 100) Pressure: 0.27 GPa
Tv( 101) Pressure: -0.03 GPa
Tv( 102) Pressure: 0.01 GPa
SCF CALCULATIONS = 9
WALL-CLOCK TIME = 2 MINUTES AND 13.600 SECONDS
COMPUTATION TIME = 2 MINUTES AND 12.468 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Beryllium chloride diethyl ether solvate (ETBECL)
Cl 0.07241783 +1 -0.21676780 +1 0.02209206 +1
Be 1.99561249 +1 -0.16312872 +1 -0.07232949 +1
Cl 2.80607589 +1 1.58033292 +1 -0.20191339 +1
Cl -5.38597457 +1 -4.47318801 +1 1.49073022 +1
Be -4.92613828 +1 -2.64206729 +1 1.10754382 +1
Cl -4.78754426 +1 -2.18747193 +1 -0.75760058 +1
Cl 5.77053711 +1 -0.18005718 +1 -4.51286162 +1
Be 6.15414760 +1 -0.25484975 +1 -6.39845416 +1
Cl 7.95929541 +1 -0.67260764 +1 -6.93187854 +1
O 2.74589218 +1 -1.01720987 +1 1.18127923 +1
C 2.06660366 +1 -2.29170119 +1 1.32617573 +1
C 2.89915928 +1 -0.27588195 +1 2.41007656 +1
C 3.10615513 +1 -3.27875895 +1 1.81416327 +1
C 1.62917464 +1 0.40495100 +1 2.85418970 +1
O -5.94793752 +1 -1.52786089 +1 1.87253442 +1
C -6.14402363 +1 -1.96153782 +1 3.24207770 +1
C -7.16298029 +1 -1.23115108 +1 1.15300721 +1
C -6.40344663 +1 -0.71696994 +1 4.06345035 +1
C -7.90908835 +1 -2.46673419 +1 0.71690806 +1
O 5.11430108 +1 -1.28790631 +1 -7.24563793 +1
C 3.75245882 +1 -1.03580480 +1 -6.81190323 +1
C 5.50022791 +1 -2.67789032 +1 -7.21999783 +1
C 2.87519154 +1 -1.28147574 +1 -8.02100369 +1
C 5.87261248 +1 -3.15497633 +1 -5.83865138 +1
O 2.51332449 +1 -1.20420223 +1 -1.30550735 +1
C 3.95301954 +1 -1.09309575 +1 -1.44008770 +1
C 1.78098531 +1 -1.08609545 +1 -2.54272450 +1
C 4.44510151 +1 -2.46392403 +1 -1.85420695 +1
C 1.63979487 +1 0.34093660 +1 -3.01029915 +1
O 5.57311143 +1 1.17522890 +1 -7.09558615 +1
C 5.91048651 +1 1.16045474 +1 -8.50727793 +1
C 5.95271043 +1 2.38583044 +1 -6.40689599 +1
C 4.84898574 +1 1.98500750 +1 -9.20985513 +1
C 7.41866885 +1 2.43099934 +1 -6.06588334 +1
O -3.56233753 +1 -2.21247357 +1 2.01288888 +1
C -3.15643124 +1 -0.87774360 +1 1.61343125 +1
C -2.50265759 +1 -3.19121145 +1 2.01361008 +1
C -2.56678600 +1 -0.22480751 +1 2.84470936 +1
C -2.15311240 +1 -3.67558977 +1 0.62954889 +1
H 1.71411155 +1 -2.53147286 +1 0.30103039 +1
H 1.20193659 +1 -2.17813361 +1 2.00406032 +1
H 3.28082457 +1 -0.99525866 +1 3.16404997 +1
H 3.70688689 +1 0.43456204 +1 2.13751223 +1
H 4.04096637 +1 -3.18997089 +1 1.23651877 +1
H 2.75665302 +1 -4.31473484 +1 1.68095057 +1
H 3.34596427 +1 -3.14596306 +1 2.87550790 +1
H 1.78518455 +1 0.92479510 +1 3.81222245 +1
H 0.80352074 +1 -0.30791759 +1 2.99975360 +1
H 1.28211502 +1 1.15642139 +1 2.12956603 +1
H -5.17971537 +1 -2.44249864 +1 3.51231648 +1
H -6.96257498 +1 -2.70206320 +1 3.28550531 +1
H -6.77804250 +1 -0.62513767 +1 0.30730646 +1
H -7.77103771 +1 -0.58627735 +1 1.82192140 +1
H -5.70234400 +1 0.08959697 +1 3.79986118 +1
H -6.25880813 +1 -0.92445166 +1 5.13450642 +1
H -7.42646020 +1 -0.33795416 +1 3.94132120 +1
H -7.30748904 +1 -3.11323588 +1 0.05959495 +1
H -8.81352532 +1 -2.18738086 +1 0.15392988 +1
H -8.23123725 +1 -3.07758216 +1 1.57314886 +1
H 3.75134517 +1 0.03025861 +1 -6.50278098 +1
H 3.51214926 +1 -1.67775778 +1 -5.94515579 +1
H 6.34850590 +1 -2.68230216 +1 -7.93648024 +1
H 4.65511727 +1 -3.25041037 +1 -7.65415421 +1
H 3.24354021 +1 -0.73509728 +1 -8.90407289 +1
H 2.80596245 +1 -2.34391609 +1 -8.28462155 +1
H 1.84958387 +1 -0.92196437 +1 -7.83969875 +1
H 6.75299711 +1 -2.63284500 +1 -5.43234402 +1
H 6.11759073 +1 -4.22769813 +1 -5.85311068 +1
H 5.05336056 +1 -3.01316049 +1 -5.11759437 +1
H 4.30294006 +1 -0.81471350 +1 -0.42344028 +1
H 4.20354784 +1 -0.29238921 +1 -2.15934996 +1
H 2.30858455 +1 -1.72479715 +1 -3.28108414 +1
H 0.81356619 +1 -1.55797265 +1 -2.27138825 +1
H 5.53618802 +1 -2.54599736 +1 -1.72614820 +1
H 3.99842696 +1 -3.25363582 +1 -1.22851992 +1
H 4.22098391 +1 -2.69170741 +1 -2.90411776 +1
H 2.61361692 +1 0.82646276 +1 -3.16695916 +1
H 1.09270308 +1 0.38178615 +1 -3.96446638 +1
H 1.08056540 +1 0.96166309 +1 -2.29369592 +1
H 6.93858031 +1 1.53817205 +1 -8.64651534 +1
H 5.86334202 +1 0.08746520 +1 -8.78579346 +1
H 5.29160628 +1 2.34939953 +1 -5.51552650 +1
H 5.64507248 +1 3.23052584 +1 -7.05867293 +1
H 5.27278676 +1 2.85529224 +1 -9.72581900 +1
H 4.29430516 +1 1.38438754 +1 -9.94855181 +1
H 4.09795933 +1 2.36341430 +1 -8.49920570 +1
H 7.72240102 +1 1.59355514 +1 -5.41788645 +1
H 8.05730115 +1 2.39268120 +1 -6.96197429 +1
H 7.66532876 +1 3.35713192 +1 -5.52433359 +1
H -2.45769030 +1 -0.93954394 +1 0.76007896 +1
H -4.10094516 +1 -0.38742255 +1 1.29578709 +1
H -1.64036737 +1 -2.72081360 +1 2.53014570 +1
H -2.93443231 +1 -3.98198326 +1 2.66175644 +1
H -1.57125512 +1 -0.61491338 +1 3.09178008 +1
H -3.21913430 +1 -0.36609914 +1 3.72207561 +1
H -2.46941737 +1 0.86306672 +1 2.70126096 +1
H -1.39923434 +1 -4.47725333 +1 0.67874954 +1
H -3.02416025 +1 -4.08948806 +1 0.09905231 +1
H -1.74016691 +1 -2.87465260 +1 -0.00046780 +1
Tv -13.40707830 +1 -7.86688062 +1 11.77446840 +1
Tv -5.03352693 +1 0.99144098 +1 -5.03679447 +1
Tv 1.19644475 +1 5.02748114 +1 4.91572190 +1