SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 18:48:28 2021
No. of days remaining = 364
Empirical Formula: C6 H36 N18 O16 Ta2 = 78 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
tris(Guanidinium) tetrakis(peroxo)tantalum(v) (ABUNOB)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -687.32597 KCAL/MOL = -2875.77186 KJ/MOL
H.o.F. per unit cell = -343.66298 KCAL, for 2 unit cells, unit cell = C3 H18 N9 O8 Ta1
TOTAL ENERGY = -9524.47234 EV
ELECTRONIC ENERGY = -22693463.67434 EV
CORE-CORE REPULSION = 22683939.20200 EV
VOLUME OF UNIT CELL = 712.019 CUBIC ANGSTROMS
DENSITY = 2.282 GRAMS/CC
A = 10.119 ANGSTROMS
B = 8.321 ANGSTROMS
C = 8.708 ANGSTROMS
ALPHA = 76.191 DEGREES
BETA = 90.368 DEGREES
GAMMA = 89.797 DEGREES
GRADIENT NORM = 12.55800 = 1.42191 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 8.308279 EV
HOMO LUMO ENERGIES (EV) = -8.308 -0.262
MOLECULAR WEIGHT = 978.3572
Pressure required to constrain translation vectors
Tv( 79) Pressure: 0.18 GPa
Tv( 80) Pressure: 0.01 GPa
Tv( 81) Pressure: -0.23 GPa
SCF CALCULATIONS = 35
WALL-CLOCK TIME = 6 MINUTES AND 42.172 SECONDS
COMPUTATION TIME = 6 MINUTES AND 34.248 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
tris(Guanidinium) tetrakis(peroxo)tantalum(v) (ABUNOB)
Ta -0.02632474 +1 -0.06609417 +1 -0.05865710 +1
O 1.21607948 +1 -0.71819095 +1 -1.56422362 +1
O 0.90592709 +1 0.72128396 +1 -1.61119316 +1
O 1.50742865 +1 0.43986788 +1 1.15573715 +1
O 1.15519801 +1 -0.98225351 +1 1.30821892 +1
O -1.42218253 +1 0.55655102 +1 1.27906369 +1
O -1.04939692 +1 1.61571195 +1 0.31957481 +1
O -1.61315322 +1 -0.65668771 +1 -1.21495286 +1
O -1.07358239 +1 -1.74655320 +1 -0.38997212 +1
Ta -4.18731154 +1 -3.52613254 +1 -6.37927963 +1
O -3.22782779 +1 -1.83565741 +1 -7.06614519 +1
O -3.26930286 +1 -2.95387432 +1 -8.02529284 +1
O -2.48846799 +1 -4.39497691 +1 -5.72446305 +1
O -3.07546091 +1 -3.53178264 +1 -4.68705219 +1
O -5.34228331 +1 -5.11403646 +1 -5.88593032 +1
O -4.85020555 +1 -5.19301769 +1 -7.27655709 +1
O -5.92440282 +1 -2.61880964 +1 -6.97315822 +1
O -5.54476300 +1 -2.26224154 +1 -5.59998697 +1
C 0.41419164 +1 -4.21309166 +1 -2.32025262 +1
N -0.62169784 +1 -4.29164709 +1 -1.44590052 +1
H -0.81056249 +1 -5.15359539 +1 -0.93624653 +1
H -1.08327814 +1 -3.45265280 +1 -1.09695276 +1
N 0.66795288 +1 -3.02986311 +1 -2.96830562 +1
H 0.33887281 +1 -2.16223023 +1 -2.53001236 +1
H 1.57725182 +1 -2.89445209 +1 -3.44487708 +1
N 1.14695931 +1 -5.33550357 +1 -2.60739286 +1
H 0.80349794 +1 -6.25986114 +1 -2.33357882 +1
H 1.74413498 +1 -5.33186496 +1 -3.42381695 +1
C -4.72648044 +1 1.13908645 +1 -5.52488178 +1
N -5.61945793 +1 0.41387123 +1 -4.80084336 +1
H -5.94641476 +1 0.73523647 +1 -3.89521847 +1
H -5.84394153 +1 -0.54799474 +1 -5.05463925 +1
N -4.27569354 +1 0.66842162 +1 -6.73567961 +1
H -4.38201502 +1 -0.33377511 +1 -6.92953766 +1
H -3.39249972 +1 1.03765263 +1 -7.12365393 +1
N -4.35506231 +1 2.37590900 +1 -5.08345832 +1
H -4.84591286 +1 2.81938226 +1 -4.30023613 +1
H -3.84579566 +1 2.99873982 +1 -5.69834077 +1
C -4.78325043 +1 -3.21789431 +1 -1.90396547 +1
N -3.86003701 +1 -4.17700636 +1 -2.15713100 +1
H -3.52899179 +1 -4.80160908 +1 -1.40654522 +1
H -3.32675102 +1 -4.17953506 +1 -3.02821080 +1
N -5.63780196 +1 -3.34191258 +1 -0.85198628 +1
H -5.45360905 +1 -4.07034817 +1 -0.12239964 +1
H -6.20471806 +1 -2.53485749 +1 -0.56809382 +1
N -4.88095418 +1 -2.09478273 +1 -2.70549526 +1
H -5.78667985 +1 -1.58988979 +1 -2.74034906 +1
H -4.42914941 +1 -2.12820161 +1 -3.61229856 +1
C -0.98774190 +1 -0.55498213 +1 -4.66191714 +1
N -0.28223370 +1 0.51813340 +1 -4.21681678 +1
H 0.00285852 +1 0.57917180 +1 -3.23055792 +1
H 0.18471111 +1 1.14886420 +1 -4.87667436 +1
N -1.76972583 +1 -1.26491951 +1 -3.80571166 +1
H -1.69776843 +1 -1.09482505 +1 -2.76720741 +1
H -2.16335256 +1 -2.16217548 +1 -4.10840906 +1
N -0.92476512 +1 -0.94395847 +1 -5.99114872 +1
H -1.74598684 +1 -1.45751428 +1 -6.38288858 +1
H -0.54056651 +1 -0.28256560 +1 -6.65432892 +1
C 0.50243873 +1 -4.55154558 +1 -7.14352939 +1
N -0.62052595 +1 -4.50294011 +1 -7.93780030 +1
H -1.49870528 +1 -4.25643707 +1 -7.48381379 +1
H -0.72619080 +1 -5.21998198 +1 -8.69517450 +1
N 1.64308496 +1 -5.09946541 +1 -7.61738384 +1
H 2.48295966 +1 -5.10774840 +1 -7.03130221 +1
H 1.67557042 +1 -5.58106728 +1 -8.53710023 +1
N 0.45682414 +1 -4.00799483 +1 -5.88416405 +1
H 1.33552936 +1 -3.72572226 +1 -5.44053747 +1
H -0.35064103 +1 -3.44318079 +1 -5.63114628 +1
C -4.30856977 +1 1.67667753 +1 -1.01336314 +1
N -5.37709574 +1 1.92271323 +1 -1.83848916 +1
H -6.15729259 +1 1.26604177 +1 -1.81543792 +1
H -5.66020871 +1 2.92081091 +1 -1.99963045 +1
N -3.47075154 +1 2.69157852 +1 -0.65044647 +1
H -2.56861760 +1 2.45071170 +1 -0.21947048 +1
H -3.50904521 +1 3.58334786 +1 -1.17799343 +1
N -4.13274596 +1 0.41038383 +1 -0.51928217 +1
H -3.19030085 +1 0.11119463 +1 -0.25839149 +1
H -4.73546996 +1 -0.33160656 +1 -0.86075275 +1
Tv -1.01603081 +1 9.45170056 +1 3.46892281 +1
Tv 0.77811314 +1 -2.75271576 +1 7.81428851 +1
Tv 8.57610808 +1 0.32152523 +1 1.47260005 +1