SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 09:52:41 2021
No. of days remaining = 364
Empirical Formula: C24 H56 N8 O16 = 104 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
beta-Alanine (BALNIN01)
H=-130.8 hr=nist
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1124.01986 KCAL/MOL = -4702.89910 KJ/MOL
H.o.F. per unit cell = -140.50248 KCAL, for 8 unit cells, unit cell = C3 H7 N1 O2
TOTAL ENERGY = -9930.28714 EV
ELECTRONIC ENERGY = -38749432.39771 EV
CORE-CORE REPULSION = 38739502.11058 EV
VOLUME OF UNIT CELL = 736.963 CUBIC ANGSTROMS
DENSITY = 1.606 GRAMS/CC
A = 9.730 ANGSTROMS
B = 5.885 ANGSTROMS
C = 12.873 ANGSTROMS
ALPHA = 90.020 DEGREES
BETA = 90.723 DEGREES
GAMMA = 90.135 DEGREES
GRADIENT NORM = 25.24496 = 2.47547 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 10.665047 EV
HOMO LUMO ENERGIES (EV) = -10.665 1.118
MOLECULAR WEIGHT = 712.7504
Pressure required to constrain translation vectors
Tv( 105) Pressure: 0.03 GPa
Tv( 106) Pressure: 0.25 GPa
Tv( 107) Pressure: 0.11 GPa
SCF CALCULATIONS = 131
WALL-CLOCK TIME = 29 MINUTES AND 45.953 SECONDS
COMPUTATION TIME = 29 MINUTES AND 10.469 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
beta-Alanine (BALNIN01)
H=-130.8 hr=nist
O -0.09279080 +1 -0.04206271 +1 0.27280153 +1
C 0.76768537 +1 0.85699012 +1 0.16719511 +1
C 0.30626856 +1 2.28160224 +1 -0.08724860 +1
C -1.20007496 +1 2.42559213 +1 0.07116041 +1
N -1.56515849 +1 2.63118404 +1 1.52018282 +1
H 0.85848269 +1 2.98105628 +1 0.57597946 +1
H 0.61713385 +1 2.57478404 +1 -1.11847404 +1
H -1.73564098 +1 1.50964468 +1 -0.29728319 +1
H -1.59110706 +1 3.28504960 +1 -0.52554864 +1
H -1.31626468 +1 3.59949207 +1 1.83457839 +1
H -2.61024746 +1 2.52312797 +1 1.64624050 +1
H -1.06769246 +1 1.94764262 +1 2.13585373 +1
O 2.00108134 +1 0.64063233 +1 0.20328206 +1
O -4.39847081 +1 1.87924150 +1 7.39333847 +1
O -3.95426339 +1 -0.25133140 +1 7.04919454 +1
C -3.63988521 +1 0.95547706 +1 7.01096273 +1
C -2.30241456 +1 1.35429487 +1 6.41331673 +1
C -1.44657970 +1 0.14031130 +1 6.08135181 +1
N -0.67063593 +1 -0.30881593 +1 7.29255823 +1
H -1.77880443 +1 2.04949739 +1 7.10425207 +1
H -2.49008966 +1 1.96146309 +1 5.49766603 +1
H -2.08023023 +1 -0.71937460 +1 5.73361676 +1
H -0.72990019 +1 0.36342432 +1 5.25429621 +1
H 0.11769167 +1 0.34997107 +1 7.49678864 +1
H -0.24405476 +1 -1.26133818 +1 7.11987184 +1
H -1.28417983 +1 -0.35763312 +1 8.14090755 +1
O 0.52221568 +1 -0.34199056 +1 -4.23253420 +1
O -1.55910920 +1 -0.68820812 +1 -4.86625450 +1
C -0.71241350 +1 -0.14497047 +1 -4.12828222 +1
C -1.18035358 +1 0.75758070 +1 -3.00073256 +1
C -2.68054161 +1 1.00424365 +1 -3.05049714 +1
N -2.99902383 +1 2.15778937 +1 -3.96809003 +1
H -0.60724973 +1 1.70963917 +1 -3.02657140 +1
H -0.89417698 +1 0.28736767 +1 -2.03004596 +1
H -3.22848316 +1 0.09749331 +1 -3.42236190 +1
H -3.08749942 +1 1.22884325 +1 -2.03437009 +1
H -2.75264407 +1 3.07157562 +1 -3.52036968 +1
H -4.03373649 +1 2.17588568 +1 -4.18455231 +1
H -2.46430810 +1 2.08319135 +1 -4.86676010 +1
O -5.82007731 +1 0.96219184 +1 2.99733657 +1
O -5.39196930 +1 -0.89407019 +1 1.88954996 +1
C -5.08782243 +1 -0.01658948 +1 2.72310104 +1
C -3.79352018 +1 -0.16641801 +1 3.50552989 +1
C -2.93305355 +1 -1.30141467 +1 2.96900362 +1
N -2.12632368 +1 -0.83790436 +1 1.78164249 +1
H -3.24286051 +1 0.79877449 +1 3.50816175 +1
H -4.04608458 +1 -0.34448318 +1 4.57720619 +1
H -3.56469490 +1 -2.17026380 +1 2.64259795 +1
H -2.23576804 +1 -1.68646835 +1 3.75132625 +1
H -1.32985863 +1 -0.23151505 +1 2.08537663 +1
H -1.70947018 +1 -1.67203062 +1 1.27895282 +1
H -2.71940144 +1 -0.29189675 +1 1.11571187 +1
O -0.24328722 +1 0.72553340 +1 3.08323729 +1
O 1.85457368 +1 1.39621125 +1 3.00578571 +1
C 0.98977233 +1 0.50239363 +1 3.11177492 +1
C 1.43790038 +1 -0.92799820 +1 3.35976621 +1
C 2.94559890 +1 -1.08247406 +1 3.22538132 +1
N 3.33259430 +1 -1.27126466 +1 1.77935252 +1
H 0.89260099 +1 -1.61403597 +1 2.67653466 +1
H 1.10556760 +1 -1.23161363 +1 4.38038052 +1
H 3.48226488 +1 -0.17616908 +1 3.61420545 +1
H 3.31870409 +1 -1.95384316 +1 3.81574273 +1
H 3.08631660 +1 -2.23519779 +1 1.44844803 +1
H 4.37949737 +1 -1.15767647 +1 1.66767337 +1
H 2.84229470 +1 -0.58035104 +1 1.16803005 +1
O -2.13346712 +1 4.29301346 +1 -2.45980403 +1
O -2.58546052 +1 6.42401447 +1 -2.12597350 +1
C -2.89521587 +1 5.21695217 +1 -2.08355521 +1
C -4.23284077 +1 4.81398955 +1 -1.48986409 +1
C -5.08528180 +1 6.02419246 +1 -1.14146918 +1
N -5.86915689 +1 6.48365130 +1 -2.34229683 +1
H -4.75851708 +1 4.13005884 +1 -2.19067063 +1
H -4.04416245 +1 4.19153111 +1 -0.58309716 +1
H -4.44876401 +1 6.88077258 +1 -0.78885324 +1
H -5.79657306 +1 5.79455328 +1 -0.30979984 +1
H -6.65970207 +1 5.82891677 +1 -2.54733528 +1
H -6.29143415 +1 7.43730624 +1 -2.15983467 +1
H -5.25984802 +1 6.53789284 +1 -3.19190279 +1
O -1.83871637 +1 -2.93788476 +1 5.58968615 +1
O 0.23747814 +1 -2.59421443 +1 6.24223687 +1
C -0.60243976 +1 -3.12886032 +1 5.49209402 +1
C -0.12367803 +1 -4.00932314 +1 4.35232075 +1
C 1.37576508 +1 -4.25702317 +1 4.41700770 +1
N 1.68100742 +1 -5.43194323 +1 5.31030501 +1
H -0.69827515 +1 -4.96141281 +1 4.35229471 +1
H -0.39819056 +1 -3.52090565 +1 3.38766956 +1
H 1.91735933 +1 -3.35876009 +1 4.82089380 +1
H 1.79943882 +1 -4.45352518 +1 3.40224598 +1
H 1.42731380 +1 -6.33610401 +1 4.84488234 +1
H 2.71529679 +1 -5.46305089 +1 5.52959914 +1
H 1.14583843 +1 -5.36922620 +1 6.20921726 +1
O -3.76680514 +1 0.59263736 +1 0.01877970 +1
O -4.19114125 +1 2.44746212 +1 1.13181340 +1
C -4.49442905 +1 1.57564926 +1 0.29231902 +1
C -5.78078247 +1 1.73854675 +1 -0.49980347 +1
C -6.64190593 +1 2.86913167 +1 0.04391877 +1
N -7.45962311 +1 2.39199331 +1 1.21783936 +1
H -6.33315921 +1 0.77479914 +1 -0.51843580 +1
H -5.51855651 +1 1.92721490 +1 -1.56718653 +1
H -6.01065826 +1 3.73169725 +1 0.38849720 +1
H -7.33074035 +1 3.26841146 +1 -0.73930014 +1
H -8.25228147 +1 1.78665698 +1 0.90185836 +1
H -7.88370508 +1 3.22188182 +1 1.72435509 +1
H -6.87195714 +1 1.84341532 +1 1.88535798 +1
Tv 8.28754520 +1 -4.82156704 +1 -1.65407942 +1
Tv 3.06681609 +1 4.63991279 +1 1.92216943 +1
Tv 0.21716999 +1 4.79832917 +1 -11.94279349 +1