SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 02:33:22 2021
No. of days remaining = 364
Empirical Formula: C22 H36 N6 O16 Br2 = 82 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tetrodotoxin hydrobromide (TETXHB)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -852.66296 KCAL/MOL = -3567.54181 KJ/MOL
H.o.F. per unit cell = -426.33148 KCAL, for 2 unit cells, unit cell = C11 H18 N3 O8 Br1
TOTAL ENERGY = -9479.21379 EV
ELECTRONIC ENERGY = -34586495.63859 EV
CORE-CORE REPULSION = 34577016.42480 EV
VOLUME OF UNIT CELL = 628.293 CUBIC ANGSTROMS
DENSITY = 2.115 GRAMS/CC
A = 9.574 ANGSTROMS
B = 8.833 ANGSTROMS
C = 7.978 ANGSTROMS
ALPHA = 89.728 DEGREES
BETA = 87.048 DEGREES
GAMMA = 111.143 DEGREES
GRADIENT NORM = 13.63062 = 1.50525 PER ATOM
NO. OF FILLED LEVELS = 132
IONIZATION POTENTIAL = 9.368496 EV
HOMO LUMO ENERGIES (EV) = -9.368 -0.740
MOLECULAR WEIGHT = 800.3650
Pressure required to constrain translation vectors
Tv( 83) Pressure: 0.49 GPa
Tv( 84) Pressure: 0.16 GPa
Tv( 85) Pressure: 0.87 GPa
SCF CALCULATIONS = 33
WALL-CLOCK TIME = 6 MINUTES AND 57.430 SECONDS
COMPUTATION TIME = 6 MINUTES AND 49.367 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tetrodotoxin hydrobromide (TETXHB)
Br 0.12672461 +1 0.35444128 +1 0.23849871 +1
Br 6.60856732 +1 0.41203172 +1 0.32339514 +1
C 4.28915344 +1 2.75686580 +1 -0.07626841 +1
C 3.21556188 +1 2.83365637 +1 -4.50482747 +1
C 4.78429858 +1 0.18144594 +1 -6.11968570 +1
C 4.64790160 +1 2.66763929 +1 -2.48568587 +1
C 5.87363052 +1 2.82577008 +1 -3.43926793 +1
C 5.50712955 +1 2.22341749 +1 -4.81038823 +1
C 5.07686729 +1 0.74794551 +1 -4.72033058 +1
C 3.82546128 +1 0.68645423 +1 -3.79090735 +1
C 4.23853069 +1 1.18006026 +1 -2.39667152 +1
C 3.11312964 +1 0.98043960 +1 -1.36060457 +1
C 3.45839035 +1 3.47443130 +1 -3.10684705 +1
N 3.30159227 +1 1.81796066 +1 -0.15871413 +1
N 4.97370573 +1 3.20352864 +1 -1.17336127 +1
N 4.56927604 +1 3.34551593 +1 1.14036149 +1
O 4.39477522 +1 2.94714990 +1 -5.30432109 +1
O 2.81994093 +1 1.48995197 +1 -4.38680800 +1
O 2.27172335 +1 3.57363083 +1 -5.16313861 +1
O 6.17560603 +1 4.18488175 +1 -3.62784627 +1
O 6.11331468 +1 0.04092834 +1 -4.10176888 +1
O 3.19203633 +1 -0.33420312 +1 -0.86863498 +1
O 2.35701707 +1 3.27635751 +1 -2.27387291 +1
O 5.80805629 +1 0.67401158 +1 -6.95546742 +1
C 1.85796616 +1 1.30097762 +1 3.50568897 +1
C 3.18336763 +1 -1.42264316 +1 1.82902371 +1
C 2.89660273 +1 1.14232836 +1 7.91276466 +1
C 3.28183426 +1 0.99104411 +1 5.50317616 +1
C 4.54007884 +1 0.95075969 +1 4.58632114 +1
C 4.09658630 +1 0.48111442 +1 3.18905691 +1
C 3.52430984 +1 -0.95201832 +1 3.24766897 +1
C 2.28678556 +1 -0.89902658 +1 4.18859990 +1
C 2.72885269 +1 -0.44381902 +1 5.58501295 +1
C 1.57916586 +1 -0.50200064 +1 6.60137697 +1
C 2.23208764 +1 1.95258211 +1 4.86108764 +1
N 1.98241832 +1 0.08921128 +1 7.91191943 +1
N 3.61486043 +1 1.52288667 +1 6.82200041 +1
N 3.06681042 +1 1.82174036 +1 9.09084488 +1
O 3.06259658 +1 1.31379959 +1 2.71097823 +1
O 1.35821792 +1 -0.00089272 +1 3.61256998 +1
O 0.97426057 +1 2.08643981 +1 2.82856419 +1
O 5.03060574 +1 2.27081299 +1 4.55990656 +1
O 4.48952792 +1 -1.78119161 +1 3.83323709 +1
O 1.34842815 +1 -1.86160218 +1 6.81936726 +1
O 1.14647822 +1 1.95000617 +1 5.72356023 +1
O 2.83498705 +1 -2.79058776 +1 1.86020718 +1
H 3.82347040 +1 0.57150440 +1 -6.50390576 +1
H 4.78307310 +1 -0.92445830 +1 -6.12280116 +1
H 6.81106062 +1 2.38971951 +1 -3.01911151 +1
H 6.31579625 +1 2.39203585 +1 -5.56295196 +1
H 3.35764205 +1 -0.32367778 +1 -3.75065069 +1
H 5.12949504 +1 0.57564320 +1 -2.05507433 +1
H 2.08282960 +1 1.17053414 +1 -1.76928192 +1
H 3.65629885 +1 4.56951731 +1 -3.16926138 +1
H 2.89464360 +1 1.43967962 +1 0.70978956 +1
H 5.88115145 +1 3.66630034 +1 -1.03600314 +1
H 3.84789119 +1 3.28822443 +1 1.85415817 +1
H 5.04137209 +1 4.24873486 +1 1.12892994 +1
H 2.02755347 +1 3.23959529 +1 -6.09110408 +1
H 5.41211442 +1 4.68075694 +1 -4.01079389 +1
H 5.82561777 +1 -0.89703933 +1 -3.98865316 +1
H 2.47077874 +1 -0.92241608 +1 -1.20385728 +1
H 1.48828616 +1 3.43760664 +1 -2.75267675 +1
H 5.97078700 +1 0.07184758 +1 -7.72575374 +1
H 2.28431318 +1 -0.90092087 +1 1.43882914 +1
H 4.02057961 +1 -1.25351303 +1 1.12354306 +1
H 5.34532715 +1 0.30286575 +1 5.00755492 +1
H 4.90804646 +1 0.60082759 +1 2.43258576 +1
H 1.72720533 +1 -1.85938081 +1 4.22921582 +1
H 3.54009435 +1 -1.14031669 +1 5.94348676 +1
H 0.63252144 +1 -0.00025865 +1 6.26395283 +1
H 2.64619728 +1 2.97813067 +1 4.71747716 +1
H 2.13137101 +1 -0.64754811 +1 8.64639325 +1
H 4.17118632 +1 2.37660133 +1 6.81908286 +1
H 3.38444213 +1 2.78530065 +1 9.08815520 +1
H 2.45120231 +1 1.59176897 +1 9.86349878 +1
H 0.46337756 +1 1.59574469 +1 2.08793776 +1
H 5.33837567 +1 2.54192454 +1 3.65866795 +1
H 4.13141947 +1 -2.69354297 +1 3.89859143 +1
H 0.52160748 +1 -2.01814493 +1 7.34117757 +1
H 0.64310855 +1 2.81287759 +1 5.70916033 +1
H 3.63203926 +1 -3.34192873 +1 1.66344343 +1
Tv -5.07175228 +1 1.04449308 +1 -8.05304231 +1
Tv -3.75175336 +1 4.34405675 +1 6.71434539 +1
Tv -4.59015069 +1 -6.33120229 +1 1.58119874 +1