SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 02:09:47 2021
No. of days remaining = 364
Empirical Formula: H24 N8 B8 F24 = 64 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Ammonia - boron trifluoride (NH3BF3) (ICSD 94885)
h=-323.6 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2574.89429 KCAL/MOL = -10773.35773 KJ/MOL
H.o.F. per unit cell = -321.86179 KCAL, for 8 unit cells, unit cell = H3 N1 B1 F3
TOTAL ENERGY = -13498.10086 EV
ELECTRONIC ENERGY = -27556126.59807 EV
CORE-CORE REPULSION = 27542628.49722 EV
VOLUME OF UNIT CELL = 710.544 CUBIC ANGSTROMS
DENSITY = 1.586 GRAMS/CC
A = 9.519 ANGSTROMS
B = 8.619 ANGSTROMS
C = 8.661 ANGSTROMS
ALPHA = 89.949 DEGREES
BETA = 90.419 DEGREES
GAMMA = 89.871 DEGREES
GRADIENT NORM = 28.96654 = 3.62082 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 12.838585 EV
HOMO LUMO ENERGIES (EV) = -12.839 1.675
MOLECULAR WEIGHT = 678.6848
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.33 GPa
Tv( 66) Pressure: 0.69 GPa
Tv( 67) Pressure: 0.58 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 2 MINUTES AND 8.423 SECONDS
COMPUTATION TIME = 2 MINUTES AND 5.920 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Ammonia - boron trifluoride (NH3BF3) (ICSD 94885)
h=-323.6 hr=crc
B 0.26922865 +1 0.11753833 +1 0.07250994 +1
B -3.98401530 +1 0.69696549 +1 4.19859624 +1
B -1.46068430 +1 -4.74419902 +1 -1.47427574 +1
B -3.50550655 +1 2.73734133 +1 -2.90454386 +1
B -4.59011220 +1 -0.71931794 +1 -0.16296050 +1
B -0.33453572 +1 -1.29902830 +1 -4.29143418 +1
B -2.86056837 +1 4.14511039 +1 1.38499186 +1
B -0.81143305 +1 -3.34094862 +1 2.81542629 +1
F -0.50259692 +1 -0.74021283 +1 -0.65956447 +1
F -3.83471478 +1 0.92317929 +1 5.53659869 +1
F -1.49270409 +1 -5.09067125 +1 -2.79548732 +1
F -3.00314830 +1 3.82345155 +1 -2.24463894 +1
F -3.81736900 +1 0.13763139 +1 0.56928277 +1
F -0.47837863 +1 -1.52534213 +1 -5.63027154 +1
F -2.82682228 +1 4.49464566 +1 2.70529556 +1
F -1.31083264 +1 -4.42812918 +1 2.15500918 +1
F 0.47727708 +1 1.25236762 +1 -0.66251531 +1
F -2.84254834 +1 1.04642529 +1 3.52984216 +1
F -1.52413820 +1 -5.87229369 +1 -0.70237841 +1
F -4.65812595 +1 2.33362072 +1 -2.28766323 +1
F -4.79859735 +1 -1.85420797 +1 0.57189110 +1
F -1.47830052 +1 -1.64888994 +1 -3.62661438 +1
F -2.79758784 +1 5.27217754 +1 0.61124083 +1
F 0.34146354 +1 -2.93500608 +1 2.20007976 +1
F 1.46329379 +1 -0.48558032 +1 0.34604607 +1
F -5.02189864 +1 1.45244364 +1 3.73257915 +1
F -2.53033490 +1 -3.93832331 +1 -1.20031800 +1
F -2.59334143 +1 1.71827049 +1 -2.86841516 +1
F -5.78389310 +1 -0.11526260 +1 -0.43543051 +1
F 0.70104357 +1 -2.05445518 +1 -3.82085593 +1
F -1.79164278 +1 3.33862265 +1 1.11056825 +1
F -1.72615585 +1 -2.32429933 +1 2.77850113 +1
N -0.49105550 +1 0.50189470 +1 1.48508860 +1
N -4.27984330 +1 -0.90697800 +1 3.94891791 +1
N -0.04903899 +1 -3.96086634 +1 -1.14609254 +1
N -3.83184608 +1 3.15123429 +1 -4.46194097 +1
N -3.83163576 +1 -1.10459392 +1 -1.57567962 +1
N -0.03824335 +1 0.30538715 +1 -4.03866367 +1
N -4.27332267 +1 3.35982270 +1 1.05848179 +1
N -0.48792972 +1 -3.75377570 +1 4.37304983 +1
H -0.10011811 +1 1.33900829 +1 1.91375205 +1
H -4.16292328 +1 -1.16201785 +1 2.96816613 +1
H 0.09249229 +1 -3.83750262 +1 -0.14452208 +1
H -4.24214499 +1 2.37129154 +1 -4.97937767 +1
H -4.22228196 +1 -1.94177129 +1 -2.00494189 +1
H -0.16001916 +1 0.55758181 +1 -3.05870954 +1
H -4.41414627 +1 3.23826951 +1 0.05695231 +1
H -0.07408523 +1 -2.97602348 +1 4.89037333 +1
H -0.41308032 +1 -0.26015489 +1 2.16039150 +1
H -5.23753897 +1 -1.14934856 +1 4.21391512 +1
H -0.01950566 +1 -3.03819564 +1 -1.57799697 +1
H -2.99119005 +1 3.44177886 +1 -4.96119914 +1
H -3.91041253 +1 -0.34250720 +1 -2.25191170 +1
H 0.91641162 +1 0.54883890 +1 -4.30367940 +1
H -4.30210474 +1 2.43730916 +1 1.49019240 +1
H -1.32860008 +1 -4.04265533 +1 4.87212229 +1
H -1.48600999 +1 0.66393204 +1 1.32820192 +1
H -3.64655858 +1 -1.48183094 +1 4.50454520 +1
H 0.73942642 +1 -4.50130657 +1 -1.51348484 +1
H -4.49233836 +1 3.93024395 +1 -4.49519951 +1
H -2.83666496 +1 -1.26565819 +1 -1.42016947 +1
H -0.67395729 +1 0.88086468 +1 -4.59467613 +1
H -5.06039186 +1 3.90116893 +1 1.42645969 +1
H 0.17156217 +1 -4.53542774 +1 4.40693490 +1
Tv 7.58159554 +1 -5.69287303 +1 0.84839540 +1
Tv 2.70897860 +1 4.58529160 +1 6.77682357 +1
Tv 4.43508816 +1 5.22307779 +1 -5.29701362 +1