SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 14:24:33 2021
No. of days remaining = 365
Empirical Formula: H64 K16 B16 = 96 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium borohydride (KBH4) (ICSD 99264)
H=-54.3 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -696.10852 KCAL/MOL = -2912.51803 KJ/MOL
H.o.F. per unit cell = -43.50678 KCAL, for 16 unit cells, unit cell = H4 K1 B1
TOTAL ENERGY = -1882.34329 EV
ELECTRONIC ENERGY = -2941806.39632 EV
CORE-CORE REPULSION = 2939924.05303 EV
VOLUME OF UNIT CELL = 193.619 CUBIC ANGSTROMS
DENSITY = 0.925 GRAMS/CC
A = 7.284 ANGSTROMS
B = 5.167 ANGSTROMS
C = 5.146 ANGSTROMS
ALPHA = 90.141 DEGREES
BETA = 88.873 DEGREES
GAMMA = 89.207 DEGREES
VOLUME OF CLUSTER = 1548.95151 ANGSTROMS**3 = 932.800 CM**3/MOLE
GRADIENT NORM = 3.05671 = 0.31197 PER ATOM
NO. OF FILLED LEVELS = 64
IONIZATION POTENTIAL = 11.994255 EV
HOMO LUMO ENERGIES (EV) = -11.994 0.247
MOLECULAR WEIGHT = 863.0384
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.00 GPa
Tv( 98) Pressure: 0.00 GPa
Tv( 99) Pressure: 0.00 GPa
SCF CALCULATIONS = 40
WALL-CLOCK TIME = 3 MINUTES AND 2.215 SECONDS
COMPUTATION TIME = 2 MINUTES AND 59.333 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium borohydride (KBH4) (ICSD 99264)
H=-54.3 hr=crc
K -0.17904945 +1 -0.13616368 +1 -0.13021691 +1
K -2.73627612 +1 -2.82155896 +1 -3.87778689 +1
B -2.69319050 +1 -2.76769623 +1 -0.23385170 +1
B -0.23183334 +1 -0.19209596 +1 -3.78041485 +1
H -1.21285693 +1 -0.17951307 +1 -4.44730309 +1
H -1.70829551 +1 -2.77712632 +1 0.42604647 +1
H -2.68708350 +1 -1.81407522 +1 -0.93931769 +1
H -0.23964914 +1 -1.15174767 +1 -3.08258731 +1
H -0.21427624 +1 0.78174827 +1 -3.10415121 +1
H -3.64682862 +1 -2.74469946 +1 0.46949298 +1
H -2.71254298 +1 -3.75074222 +1 -0.89847936 +1
H 0.72751562 +1 -0.21146975 +1 -4.47493402 +1
K 4.94956057 +1 5.03701395 +1 -0.06035584 +1
K 2.39187113 +1 2.35049693 +1 -3.82808253 +1
B 2.43464680 +1 2.40526693 +1 -0.17954211 +1
B 4.89922694 +1 4.98355846 +1 -3.70671128 +1
H 3.91787464 +1 4.99561883 +1 -4.37187243 +1
H 3.41705245 +1 2.39146082 +1 0.48389770 +1
H 2.44603366 +1 3.36077901 +1 -0.88167353 +1
H 4.88918327 +1 4.02352780 +1 -3.00820518 +1
H 4.91651280 +1 5.96065438 +1 -3.03461944 +1
H 1.47577373 +1 2.42932796 +1 0.51749243 +1
H 2.41381104 +1 1.42648865 +1 -0.84893685 +1
H 5.85806538 +1 4.96120826 +1 -4.40249568 +1
K 2.44819211 +1 -2.67425551 +1 3.51805893 +1
K -0.10959738 +1 -5.36711978 +1 -0.22736466 +1
B -0.06473831 +1 -5.30753181 +1 3.41874409 +1
B 2.40064871 +1 -2.73254378 +1 -0.12793416 +1
H 1.42050372 +1 -2.72607342 +1 -0.79482563 +1
H 0.91809323 +1 -5.31903838 +1 4.08241098 +1
H -0.05320018 +1 -4.35318476 +1 2.71404415 +1
H 2.39414189 +1 -3.68993610 +1 0.57165669 +1
H 2.41496603 +1 -1.75380632 +1 0.54165081 +1
H -1.02122027 +1 -5.28074109 +1 4.11804751 +1
H -0.08482887 +1 -6.28867912 +1 2.75251538 +1
H 3.36028764 +1 -2.75156187 +1 -0.82336616 +1
K 7.57571300 +1 2.49864741 +1 3.58935146 +1
K 5.01744108 +1 -0.19199169 +1 -0.18136035 +1
B 5.06864149 +1 -0.13213214 +1 3.46492684 +1
B 7.52537216 +1 2.43952910 +1 -0.05465783 +1
H 6.54362028 +1 2.44829115 +1 -0.71861685 +1
H 6.04893977 +1 -0.14963806 +1 4.13238363 +1
H 5.08393981 +1 0.82354515 +1 2.76386694 +1
H 7.51869481 +1 1.48165657 +1 0.64651000 +1
H 7.54350293 +1 3.41975878 +1 0.61352166 +1
H 4.10731338 +1 -0.10598844 +1 4.15935581 +1
H 5.04635437 +1 -1.10969462 +1 2.79391718 +1
H 8.48211595 +1 2.41769201 +1 -0.75330562 +1
K -2.69367979 +1 2.50931689 +1 3.49793234 +1
K -5.25335461 +1 -0.18433425 +1 -0.24745053 +1
B -5.20501301 +1 -0.12341630 +1 3.39709615 +1
B -2.74308471 +1 2.44692880 +1 -0.14991105 +1
H -3.72494466 +1 2.46135130 +1 -0.81514208 +1
H -4.22188168 +1 -0.12793361 +1 4.06086689 +1
H -5.20047169 +1 0.83291127 +1 2.69447310 +1
H -2.75495340 +1 1.49012509 +1 0.55123071 +1
H -2.72235418 +1 3.42303104 +1 0.52272260 +1
H -6.16102290 +1 -0.10428825 +1 4.09593920 +1
H -5.21796634 +1 -1.10462812 +1 2.73065240 +1
H -1.78378080 +1 2.42207632 +1 -0.84656877 +1
K 2.43425631 +1 7.68163562 +1 3.56824784 +1
K -0.12791127 +1 4.99025876 +1 -0.20234090 +1
B -0.07554418 +1 5.04826073 +1 3.44545145 +1
B 2.38871992 +1 7.61805627 +1 -0.07595400 +1
H 1.40679219 +1 7.63496911 +1 -0.74073794 +1
H 0.90462111 +1 5.03975367 +1 4.11308628 +1
H -0.06625053 +1 6.00594632 +1 2.74533990 +1
H 2.37318782 +1 6.66141520 +1 0.62525166 +1
H 2.41052759 +1 8.59761968 +1 0.59227601 +1
H -1.03594658 +1 5.06756177 +1 4.13923555 +1
H -0.08922254 +1 4.07065682 +1 2.77376232 +1
H 3.34576660 +1 7.59174442 +1 -0.77506357 +1
K -0.06926179 +1 -0.03683919 +1 7.15099304 +1
K -2.62345251 +1 -2.72090831 +1 3.40427131 +1
B -2.57361069 +1 -2.66868098 +1 7.04958706 +1
B -0.11226333 +1 -0.08568167 +1 3.50552130 +1
H -1.09469772 +1 -0.07596522 +1 2.84294261 +1
H -1.59335736 +1 -2.67864063 +1 7.71715718 +1
H -2.56605454 +1 -1.71087967 +1 6.35001760 +1
H -0.11887102 +1 -1.04120577 +1 4.20782442 +1
H -0.09229627 +1 0.89409255 +1 4.17424893 +1
H -3.53267345 +1 -2.64645459 +1 7.74623730 +1
H -2.59105467 +1 -3.64693992 +1 6.38027915 +1
H 0.84568368 +1 -0.10724930 +1 2.80666142 +1
K 5.05954094 +1 5.13552987 +1 7.22349954 +1
K 2.50499272 +1 2.45325706 +1 3.45316922 +1
B 2.55109006 +1 2.50603831 +1 7.10165100 +1
B 5.01835483 +1 5.08519884 +1 3.57898374 +1
H 4.03516626 +1 5.09794587 +1 2.91677489 +1
H 3.52913025 +1 2.49046345 +1 7.77159433 +1
H 2.56545942 +1 3.46625448 +1 6.40500990 +1
H 5.00917311 +1 4.13038847 +1 4.28176370 +1
H 5.03912916 +1 6.06679948 +1 4.24573758 +1
H 1.58875358 +1 2.52867375 +1 7.79369358 +1
H 2.53209916 +1 1.53242054 +1 6.42552530 +1
H 5.97336750 +1 5.06237866 +1 2.87664315 +1
Tv 10.29277925 +1 10.30711051 +1 0.14736728 +1
Tv 5.22149016 +1 -5.11657552 +1 7.30517866 +1
Tv -5.06923569 +1 5.24445043 +1 7.26075731 +1