SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 09:09:06 2021
No. of days remaining = 363
Empirical Formula: C24 H60 N8 O8 Cl4 = 104 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
N-Methylacetamide hemihydrochloride -NH-COH- (BOZGAY)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -743.95011 KCAL/MOL = -3112.68725 KJ/MOL
H.o.F. per unit cell = -185.98753 KCAL, for 4 unit cells, unit cell = C6 H15 N2 O2 Cl1
TOTAL ENERGY = -8688.50709 EV
ELECTRONIC ENERGY = -24577636.70643 EV
CORE-CORE REPULSION = 24568948.19934 EV
VOLUME OF UNIT CELL = 940.063 CUBIC ANGSTROMS
DENSITY = 1.291 GRAMS/CC
A = 11.609 ANGSTROMS
B = 10.216 ANGSTROMS
C = 8.603 ANGSTROMS
ALPHA = 89.094 DEGREES
BETA = 67.134 DEGREES
GAMMA = 89.929 DEGREES
GRADIENT NORM = 16.91057 = 1.65822 PER ATOM
NO. OF FILLED LEVELS = 136
IONIZATION POTENTIAL = 10.502104 EV
HOMO LUMO ENERGIES (EV) = -10.502 -0.470
MOLECULAR WEIGHT = 730.5988
Pressure required to constrain translation vectors
Tv( 105) Pressure: 0.15 GPa
Tv( 106) Pressure: 0.25 GPa
Tv( 107) Pressure: 0.22 GPa
SCF CALCULATIONS = 27
WALL-CLOCK TIME = 5 MINUTES AND 49.303 SECONDS
COMPUTATION TIME = 5 MINUTES AND 46.607 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
N-Methylacetamide hemihydrochloride -NH-COH- (BOZGAY)
Cl 0.03654626 +1 0.00828009 +1 0.03016087 +1
Cl 8.77629729 +1 0.02511920 +1 -0.05321816 +1
Cl 4.06864162 +1 4.94139096 +1 0.08529006 +1
H -1.54658803 +1 -5.25904644 +1 -2.25976833 +1
C -1.69783249 +1 -5.66743244 +1 -1.24349695 +1
N -0.84216362 +1 -5.03152786 +1 -0.24030376 +1
C 0.14194836 +1 -4.20314959 +1 -0.57803177 +1
O 0.25358187 +1 -3.93377732 +1 -1.84036653 +1
C 1.04278002 +1 -3.59505461 +1 0.42589495 +1
H -0.99806169 +1 -5.32344689 +1 0.76043355 +1
H -1.48337957 +1 -6.75889550 +1 -1.28293765 +1
H -2.76115317 +1 -5.51963300 +1 -0.97653990 +1
H 0.96445754 +1 -2.48915658 +1 0.42072350 +1
H 2.10828807 +1 -3.83079515 +1 0.21635535 +1
H 0.84361620 +1 -3.92133127 +1 1.46334921 +1
C -0.22213324 +1 -2.26843667 +1 4.37549144 +1
N 0.65168982 +1 -1.66134442 +1 5.38109594 +1
C 1.61497762 +1 -0.80065153 +1 5.05435096 +1
O 1.70336719 +1 -0.49838131 +1 3.80080583 +1
C 2.51560970 +1 -0.20318577 +1 6.06384873 +1
H 0.49374291 +1 -1.94755177 +1 6.37556571 +1
H -0.02474435 +1 -3.35874351 +1 4.30226094 +1
H -0.07736703 +1 -1.83920832 +1 3.36502349 +1
H -1.28305411 +1 -2.11023799 +1 4.65390560 +1
H 2.43876659 +1 0.90419781 +1 6.07229447 +1
H 3.57842939 +1 -0.43422714 +1 5.85322348 +1
H 2.31318935 +1 -0.53093368 +1 7.10097828 +1
C 4.48515874 +1 -1.64899676 +1 -3.68494378 +1
N 3.16592469 +1 -1.03187046 +1 -3.83793278 +1
C 2.07039973 +1 -1.58752224 +1 -3.28968644 +1
O 2.22646348 +1 -2.60266734 +1 -2.55273997 +1
C 0.72654648 +1 -0.99758132 +1 -3.52799153 +1
H 3.10311580 +1 -0.22963165 +1 -4.48820717 +1
H 4.83107706 +1 -2.05711591 +1 -4.65699899 +1
H 5.21462697 +1 -0.90005681 +1 -3.32908542 +1
H 0.26636369 +1 -0.66261629 +1 -2.57788435 +1
H 0.03229950 +1 -1.74135439 +1 -3.96468688 +1
H 0.73133755 +1 -0.12237461 +1 -4.20043478 +1
H 4.47491428 +1 -2.48606375 +1 -2.96108802 +1
C 5.95504645 +1 1.74054794 +1 1.93511327 +1
N 4.63137555 +1 2.33827675 +1 1.75112455 +1
C 3.53374139 +1 1.81144665 +1 2.32174815 +1
O 3.68322089 +1 0.81419283 +1 3.08553306 +1
C 2.19667162 +1 2.40872333 +1 2.07689055 +1
H 4.57941667 +1 3.14923074 +1 1.10574212 +1
H 6.33388881 +1 1.33575046 +1 0.97414255 +1
H 5.94303740 +1 0.91269303 +1 2.66900903 +1
H 6.66441013 +1 2.50662455 +1 2.30126826 +1
H 1.72259461 +1 2.73247008 +1 3.02621157 +1
H 1.50272294 +1 1.67000492 +1 1.63037225 +1
H 2.20780164 +1 3.29216094 +1 1.41737957 +1
Cl 4.66085578 +1 -4.88652373 +1 0.02553607 +1
C 1.89266184 +1 -6.95180393 +1 -2.30052115 +1
N 2.25083057 +1 -6.73111299 +1 -0.89644644 +1
C 1.62301552 +1 -7.39811088 +1 0.08378746 +1
O 0.64938312 +1 -8.14209311 +1 -0.23989629 +1
C 2.04490500 +1 -7.25503063 +1 1.49956369 +1
H 3.10166341 +1 -6.16454990 +1 -0.72193009 +1
H 1.73284033 +1 -5.97988314 +1 -2.80097565 +1
H 0.96680612 +1 -7.54767287 +1 -2.40954173 +1
H 2.70644726 +1 -7.49450513 +1 -2.82581589 +1
H 2.30992136 +1 -8.23487985 +1 1.94639043 +1
H 1.22030343 +1 -6.85407020 +1 2.11969847 +1
H 2.91002488 +1 -6.58826336 +1 1.64992900 +1
C -2.74472253 +1 -2.01886599 +1 -2.29480901 +1
N -2.38244753 +1 -1.81163988 +1 -0.89033816 +1
C -3.00988532 +1 -2.48445299 +1 0.08679517 +1
O -3.98264218 +1 -3.22650647 +1 -0.24329414 +1
H -1.55319006 +1 -1.21582272 +1 -0.70815187 +1
H -2.90027488 +1 -1.04357553 +1 -2.78965564 +1
H -3.67391934 +1 -2.61060547 +1 -2.40558605 +1
H -1.93887726 +1 -2.56885051 +1 -2.82291760 +1
H -3.42353373 +1 -1.95324900 +1 2.12766111 +1
H -1.73274519 +1 -1.67666187 +1 1.66129989 +1
C -2.59457118 +1 -2.34675378 +1 1.50714572 +1
H -2.32461562 +1 -3.33076817 +1 1.94336888 +1
C 8.60030384 +1 -6.07501844 +1 0.14138682 +1
N 7.74548317 +1 -5.02281646 +1 -0.41324659 +1
C 8.24423283 +1 -4.05140210 +1 -1.17172501 +1
O 9.53072107 +1 -4.05696229 +1 -1.32350354 +1
C 7.40232449 +1 -3.00119042 +1 -1.78255145 +1
H 6.71722606 +1 -5.11880415 +1 -0.24206125 +1
H 8.39865286 +1 -6.17671853 +1 1.22486882 +1
H 9.67857440 +1 -5.86538517 +1 0.01758315 +1
H 8.39083403 +1 -7.04542619 +1 -0.36091958 +1
H 7.52259126 +1 -2.96700910 +1 -2.88805740 +1
H 7.68784683 +1 -1.99079539 +1 -1.42526324 +1
H 6.32260448 +1 -3.11776286 +1 -1.58524737 +1
H 3.04497398 +1 2.92989348 +1 -1.44520801 +1
H 1.67768083 +1 1.80785581 +1 -1.59130281 +1
C 2.75645350 +1 1.92006755 +1 -1.79826206 +1
H 2.86827899 +1 1.93217210 +1 -2.90467604 +1
C 3.95319445 +1 -1.13789928 +1 0.15261253 +1
N 3.09710305 +1 -0.09424661 +1 -0.41566279 +1
C 3.59899871 +1 0.87027446 +1 -1.18190306 +1
O 4.88179019 +1 0.85458302 +1 -1.34162992 +1
H 2.06913009 +1 -0.16444743 +1 -0.21374035 +1
H 3.75202211 +1 -1.23128026 +1 1.23569051 +1
H 5.03306798 +1 -0.92094326 +1 0.03095817 +1
H 3.75011853 +1 -2.11195184 +1 -0.34318173 +1
H 1.14101023 +1 -3.26917290 +1 -2.14388837 +1
H 2.59486510 +1 0.16730819 +1 3.49444110 +1
H 9.93336016 +1 -3.30945260 +1 -2.10397867 +1
H 5.30048432 +1 1.59975520 +1 -2.12120382 +1
Tv -9.75869103 +1 -5.62294785 +1 2.81602450 +1
Tv -3.05718556 +1 8.04017402 +1 5.51230565 +1
Tv -6.43354064 +1 1.50403576 +1 -5.50988157 +1