SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 03:34:13 2021
No. of days remaining = 364
Empirical Formula: C12 H32 N6 O28 Cr2 = 80 atoms
MERS=(1,1,1) UHF MS=3 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Ammonium tris(oxalato-O,O')-chromium(iii) dihydrate (AMOXCR)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1789.30225 KCAL/MOL = -7486.44060 KJ/MOL
H.o.F. per unit cell = -894.65112 KCAL, for 2 unit cells, unit cell = C6 H16 N3 O14 Cr1
TOTAL ENERGY = -11849.93992 EV
ELECTRONIC ENERGY = -47907736.46402 EV
CORE-CORE REPULSION = 47895886.52410 EV
VOLUME OF UNIT CELL = 662.802 CUBIC ANGSTROMS
DENSITY = 2.035 GRAMS/CC
A = 7.359 ANGSTROMS
B = 10.731 ANGSTROMS
C = 9.980 ANGSTROMS
ALPHA = 81.559 DEGREES
BETA = 109.499 DEGREES
GAMMA = 116.859 DEGREES
GRADIENT NORM = 18.31521 = 2.04770 PER ATOM
(SZ) = 3.000000
(S**2) = 12.024347
NO. OF ALPHA ELECTRONS = 148
NO. OF BETA ELECTRONS = 142
IONIZATION POTENTIAL = 9.396370 EV
ALPHA SOMO LUMO (EV) = -9.396 0.040
BETA SOMO LUMO (EV) = -10.091 0.042
MOLECULAR WEIGHT = 812.4002
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.56 GPa
Tv( 82) Pressure: 0.13 GPa
Tv( 83) Pressure: 0.33 GPa
SCF CALCULATIONS = 103
WALL-CLOCK TIME = 29 MINUTES AND 9.521 SECONDS
COMPUTATION TIME = 28 MINUTES AND 52.572 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) UHF MS=3 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Ammonium tris(oxalato-O,O')-chromium(iii) dihydrate (AMOXCR)
Cr 0.04034916 +1 -0.08813869 +1 -0.23402472 +1
O 1.96051207 +1 0.20049739 +1 -0.54175393 +1
O 1.38222904 +1 3.62553863 +1 -0.00563133 +1
O 3.37038839 +1 1.85562387 +1 -1.02245846 +1
O 0.15569385 +1 -0.03910464 +1 1.72211141 +1
O 0.10135903 +1 -2.03859400 +1 0.03150630 +1
O -0.53897656 +1 -1.31877136 +1 3.39260562 +1
O 0.05849733 +1 -3.52623028 +1 1.68248587 +1
O -1.90162229 +1 -0.12662166 +1 -0.04281948 +1
C 1.18977341 +1 2.43193372 +1 -0.18617950 +1
C 2.30986538 +1 1.43451569 +1 -0.60011862 +1
C -0.14301593 +1 -1.17663662 +1 2.25163498 +1
C 0.01999337 +1 -2.38025589 +1 1.26458043 +1
O -0.36046438 +1 -0.22005760 +1 -2.17138758 +1
O -3.75044100 +1 -0.08321175 +1 -1.26447294 +1
O -2.06744542 +1 -0.52736367 +1 -3.53168297 +1
C -2.54279770 +1 -0.19425687 +1 -1.15243605 +1
C -1.62178638 +1 -0.34202181 +1 -2.40565863 +1
O 0.02551848 +1 1.88246447 +1 -0.10205156 +1
O -6.12581314 +1 0.11810897 +1 -4.66363503 +1
O -7.89041439 +1 2.08048687 +1 -4.43975494 +1
O -7.75318498 +1 -1.40070197 +1 -4.73676270 +1
O -9.46944564 +1 0.65148709 +1 -3.82915597 +1
O -5.94016990 +1 2.20050264 +1 -6.52827032 +1
O -5.96108449 +1 4.07222105 +1 -4.64455577 +1
O -6.16099417 +1 3.74252649 +1 -8.12460909 +1
O -6.01390827 +1 5.67806930 +1 -6.18827194 +1
O -3.96890790 +1 2.25720540 +1 -4.56912144 +1
C -7.35158691 +1 -0.25895729 +1 -4.57778779 +1
C -8.36319315 +1 0.88997859 +1 -4.27426729 +1
C -6.06596050 +1 3.39594212 +1 -6.96018272 +1
C -6.01978662 +1 4.50726724 +1 -5.84785752 +1
O -5.68438895 +1 2.07295047 +1 -2.60898933 +1
O -2.24107627 +1 2.31998443 +1 -3.19909303 +1
O -4.16751306 +1 2.55757750 +1 -1.07165380 +1
C -3.44322122 +1 2.34085531 +1 -3.39893530 +1
C -4.48016581 +1 2.35292098 +1 -2.23544999 +1
Cr -5.92242666 +1 2.10250610 +1 -4.56637789 +1
O 4.91867420 +1 -1.22823402 +1 -0.97965648 +1
O -0.34266560 +1 6.16220723 +1 -2.29815494 +1
O 1.36846825 +1 -3.71082847 +1 -1.44009225 +1
O -3.08352923 +1 -2.93694081 +1 1.96984749 +1
N -4.71796713 +1 -1.78457105 +1 -3.15234200 +1
N -1.33447627 +1 3.79517676 +1 -1.24353351 +1
N -6.05445490 +1 0.62821213 +1 -0.28178095 +1
N -0.22106491 +1 1.55364077 +1 -4.48058506 +1
N 2.39058242 +1 -1.40274455 +1 -2.51423500 +1
N -8.34919151 +1 3.34109855 +1 -1.72036844 +1
H -4.81424654 +1 -0.97253684 +1 -2.53939561 +1
H -3.72476381 +1 -2.01434529 +1 -3.20881276 +1
H -5.23973190 +1 -2.57594004 +1 -2.76506471 +1
H -5.07874944 +1 -1.53903065 +1 -4.07622594 +1
H -0.85494438 +1 4.69380458 +1 -1.17246324 +1
H -1.13538637 +1 3.22794316 +1 -0.41939795 +1
H -2.34604524 +1 3.93177435 +1 -1.31554252 +1
H -1.02547311 +1 3.29407889 +1 -2.07309660 +1
H -5.38390957 +1 1.39098779 +1 -0.13222894 +1
H -5.56951324 +1 -0.21296309 +1 -0.59445234 +1
H -6.59699507 +1 0.44433766 +1 0.56397007 +1
H -6.70496806 +1 0.89887711 +1 -1.02416808 +1
H -0.00089354 +1 2.11121744 +1 -3.65474806 +1
H -0.35734078 +1 0.57788632 +1 -4.22094052 +1
H -1.07347196 +1 1.89371750 +1 -4.93268890 +1
H 0.55789778 +1 1.63534897 +1 -5.13894532 +1
H 2.88537501 +1 -0.86094562 +1 -1.78694182 +1
H 3.07066077 +1 -1.96409492 +1 -3.03601871 +1
H 1.71716336 +1 -2.03229024 +1 -2.04420979 +1
H 1.89628309 +1 -0.77754805 +1 -3.15124908 +1
H -7.96269403 +1 4.27684314 +1 -1.50735012 +1
H -8.17083510 +1 2.69937899 +1 -0.95578794 +1
H -9.36340969 +1 3.41497160 +1 -1.90041173 +1
H -7.88591516 +1 3.00211669 +1 -2.56970738 +1
H 5.20223136 +1 -1.61293213 +1 -0.14825152 +1
H 5.02465134 +1 -1.94164015 +1 -1.63858406 +1
H -0.63940777 +1 7.04565937 +1 -2.55567108 +1
H 0.13702447 +1 5.76270223 +1 -3.02533325 +1
H 1.86062587 +1 -3.94199906 +1 -0.64087792 +1
H 0.44994985 +1 -3.63184855 +1 -1.11482112 +1
H -3.21676212 +1 -1.98573050 +1 2.03643201 +1
H -2.75216988 +1 -3.16347460 +1 1.09245655 +1
Tv -4.89663860 +1 3.19047808 +1 4.47246643 +1
Tv 10.22907833 +1 3.07897055 +1 1.02480705 +1
Tv 3.58573727 +1 -8.24688395 +1 4.32753500 +1