SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 10:27:35 2021
No. of days remaining = 363
Empirical Formula: C48 H48 N16 O8 = 120 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Nicotinamide (NICOAM01)
h=-32.2 hr=nist
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -350.36459 KCAL/MOL = -1465.92545 KJ/MOL
H.o.F. per unit cell = -43.79557 KCAL, for 8 unit cells, unit cell = C6 H6 N2 O1
TOTAL ENERGY = -11889.14692 EV
ELECTRONIC ENERGY = -42609282.56794 EV
CORE-CORE REPULSION = 42597393.42102 EV
VOLUME OF UNIT CELL = 565.905 CUBIC ANGSTROMS
DENSITY = 1.433 GRAMS/CC
A = 9.344 ANGSTROMS
B = 15.491 ANGSTROMS
C = 3.944 ANGSTROMS
ALPHA = 89.584 DEGREES
BETA = 97.507 DEGREES
GAMMA = 90.823 DEGREES
VOLUME OF CLUSTER = 1131.81002 ANGSTROMS**3 = 681.591 CM**3/MOLE
GRADIENT NORM = 18.75149 = 1.71177 PER ATOM
NO. OF FILLED LEVELS = 184
IONIZATION POTENTIAL = 10.691706 EV
HOMO LUMO ENERGIES (EV) = -10.692 -1.272
MOLECULAR WEIGHT = 977.0096
Pressure required to constrain translation vectors
Tv( 121) Pressure: 0.14 GPa
Tv( 122) Pressure: 0.48 GPa
Tv( 123) Pressure: 0.69 GPa
SCF CALCULATIONS = 33
WALL-CLOCK TIME = 6 MINUTES AND 26.512 SECONDS
COMPUTATION TIME = 6 MINUTES AND 24.680 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Nicotinamide (NICOAM01)
h=-32.2 hr=nist
C -0.00757576 +1 0.01870943 +1 0.00218070 +1
C 1.39406625 +1 0.02037498 +1 0.01444709 +1
C 2.06461802 +1 1.24517033 +1 0.01752750 +1
C 1.33310445 +1 2.42649161 +1 -0.01414765 +1
C -0.06409326 +1 2.33979776 +1 -0.03698043 +1
C 2.21669428 +1 -1.21328020 +1 0.06343115 +1
N -0.71998625 +1 1.16197655 +1 -0.02125223 +1
N 1.72371437 +1 -2.35347138 +1 -0.49567575 +1
O 3.32247710 +1 -1.20247691 +1 0.59633601 +1
H -0.59804225 +1 -0.91633584 +1 0.01770222 +1
H 3.15904314 +1 1.25744080 +1 0.05492604 +1
H 1.82976666 +1 3.40067066 +1 -0.01496149 +1
H -0.69325332 +1 3.24209346 +1 -0.06899224 +1
H 0.83385184 +1 -2.37351071 +1 -0.95718520 +1
H 2.27196641 +1 -3.20352851 +1 -0.50240202 +1
C -0.65230084 +1 -7.73078865 +1 1.23330419 +1
C -1.92695985 +1 -7.15795375 +1 1.14109559 +1
C -2.03545763 +1 -5.80046063 +1 0.82927178 +1
C -0.88273785 +1 -5.04992946 +1 0.63029967 +1
C 0.35476979 +1 -5.69355520 +1 0.74839958 +1
C -3.18490833 +1 -7.92185217 +1 1.32630771 +1
N 0.46532189 +1 -7.00432751 +1 1.04065894 +1
N -3.18198876 +1 -9.01203007 +1 2.14072131 +1
O -4.21214677 +1 -7.56906301 +1 0.75309940 +1
H -0.49697660 +1 -8.80227561 +1 1.46031980 +1
H -3.02781180 +1 -5.34792451 +1 0.73613934 +1
H -0.93313347 +1 -3.98603257 +1 0.38566413 +1
H 1.30124883 +1 -5.14885433 +1 0.60748993 +1
H -2.34414896 +1 -9.31607585 +1 2.61685383 +1
H -4.03407403 +1 -9.52504963 +1 2.32238908 +1
C -1.83393581 +1 5.20330690 +1 -2.84428488 +1
C -3.23416943 +1 5.20032045 +1 -2.86918519 +1
C -3.90355051 +1 3.97443416 +1 -2.85704049 +1
C -3.17292698 +1 2.79299740 +1 -2.81011089 +1
C -1.77649993 +1 2.88027470 +1 -2.77809384 +1
C -4.05902332 +1 6.43116390 +1 -2.94607082 +1
N -1.12492177 +1 4.05908381 +1 -2.79796908 +1
N -3.57168462 +1 7.58565374 +1 -2.41366286 +1
O -5.16144263 +1 6.40230081 +1 -3.48655554 +1
H -1.23979060 +1 6.13630724 +1 -2.86721674 +1
H -4.99732159 +1 3.96022471 +1 -2.89631351 +1
H -3.66782001 +1 1.81832004 +1 -2.80426839 +1
H -1.14506480 +1 1.98010198 +1 -2.73596820 +1
H -2.67619492 +1 7.61641592 +1 -1.95630043 +1
H -4.13690801 +1 8.42438705 +1 -2.40199316 +1
C -4.47685113 +1 -2.18375738 +1 -2.25783118 +1
C -3.20089280 +1 -2.75867763 +1 -2.18461724 +1
C -3.09200933 +1 -4.11548981 +1 -1.87392695 +1
C -4.24403847 +1 -4.86407766 +1 -1.66309676 +1
C -5.48199978 +1 -4.21707725 +1 -1.75862238 +1
C -1.94393101 +1 -1.99413540 +1 -2.37969251 +1
N -5.59506443 +1 -2.90419199 +1 -2.04302706 +1
N -1.94898528 +1 -0.94079679 +1 -3.24231182 +1
O -0.91383061 +1 -2.33047668 +1 -1.80160737 +1
H -4.63206196 +1 -1.11263676 +1 -2.48340694 +1
H -2.09953035 +1 -4.56835633 +1 -1.78938917 +1
H -4.19221484 +1 -5.92932337 +1 -1.42432902 +1
H -6.42539388 +1 -4.76233672 +1 -1.60441620 +1
H -2.79514071 +1 -0.60286093 +1 -3.68162409 +1
H -1.11854927 +1 -0.37609730 +1 -3.36480912 +1
C 1.57112704 +1 -0.74401824 +1 -3.51588769 +1
C 2.97173817 +1 -0.74061030 +1 -3.48415885 +1
C 3.64096077 +1 0.48605611 +1 -3.48312035 +1
C 2.90910035 +1 1.66637029 +1 -3.53061709 +1
C 1.51270399 +1 1.57765801 +1 -3.57275229 +1
C 3.79784904 +1 -1.97084578 +1 -3.41018174 +1
N 0.85931459 +1 0.39916275 +1 -3.55880485 +1
N 3.32339012 +1 -3.12460935 +1 -3.95828686 +1
O 4.90067516 +1 -1.94599921 +1 -2.87054687 +1
H 0.97975733 +1 -1.67855142 +1 -3.49913782 +1
H 4.73463596 +1 0.50112741 +1 -3.43453217 +1
H 3.40201639 +1 2.64270858 +1 -3.52917417 +1
H 0.88377173 +1 2.47921862 +1 -3.62110967 +1
H 2.43243794 +1 -3.15877777 +1 -4.42046641 +1
H 3.87234567 +1 -3.97329608 +1 -3.93094450 +1
C 0.91236010 +1 -8.49567902 +1 -2.26200208 +1
C -0.36307265 +1 -7.92161370 +1 -2.34950334 +1
C -0.46976680 +1 -6.56523407 +1 -2.66611544 +1
C 0.68303288 +1 -5.81566895 +1 -2.86852261 +1
C 1.92037832 +1 -6.46089519 +1 -2.75583333 +1
C -1.62017267 +1 -8.68365320 +1 -2.16112030 +1
N 2.03066676 +1 -7.77191876 +1 -2.46372167 +1
N -1.60490700 +1 -9.80393742 +1 -1.38474257 +1
O -2.65810948 +1 -8.31615218 +1 -2.70508300 +1
H 1.06598790 +1 -9.56725152 +1 -2.03281238 +1
H -1.46177250 +1 -6.11109516 +1 -2.75947848 +1
H 0.63259181 +1 -4.75100753 +1 -3.11158665 +1
H 2.86618492 +1 -5.91757197 +1 -2.90235366 +1
H -0.82791278 +1 -10.02436067 +1 -0.79176609 +1
H -2.46339120 +1 -10.31460944 +1 -1.21600369 +1
C -0.25320811 +1 4.44507140 +1 -6.35027934 +1
C -1.65505199 +1 4.44910298 +1 -6.36539201 +1
C -2.32917819 +1 3.22687569 +1 -6.36056892 +1
C -1.60222422 +1 2.04269805 +1 -6.32120230 +1
C -0.20503823 +1 2.12361056 +1 -6.29736296 +1
C -2.46825861 +1 5.68771754 +1 -6.42937938 +1
N 0.45410179 +1 3.29925892 +1 -6.31536041 +1
N -1.95503784 +1 6.83927007 +1 -5.91052868 +1
O -3.57754960 +1 5.68152599 +1 -6.95655822 +1
H 0.34114995 +1 5.37724023 +1 -6.37418571 +1
H -3.42322769 +1 3.21754206 +1 -6.40036607 +1
H -2.10225265 +1 1.07057883 +1 -6.31534546 +1
H 0.42134603 +1 1.21998619 +1 -6.26462410 +1
H -1.13289241 +1 6.83704077 +1 -5.31937653 +1
H -2.50764630 +1 7.68850225 +1 -5.91936799 +1
C -2.89124435 +1 -2.94611211 +1 -5.76498834 +1
C -1.61759160 +1 -3.52324110 +1 -5.67784097 +1
C -1.51551269 +1 -4.88081883 +1 -5.36396492 +1
C -2.67097804 +1 -5.62692201 +1 -5.16503216 +1
C -3.90643060 +1 -4.97882930 +1 -5.28227503 +1
C -0.35441359 +1 -2.76496566 +1 -5.85986700 +1
N -4.01325744 +1 -3.66605098 +1 -5.56809250 +1
N -0.34338241 +1 -1.70464640 +1 -6.71613074 +1
O 0.67031598 +1 -3.11109069 +1 -5.27887895 +1
H -3.04337071 +1 -1.87406439 +1 -5.98794774 +1
H -0.52507068 +1 -5.33665424 +1 -5.26821848 +1
H -2.62640584 +1 -6.69144251 +1 -4.91964546 +1
H -4.85233074 +1 -5.52497986 +1 -5.14540680 +1
H -1.19626421 +1 -1.35443171 +1 -7.13768072 +1
H 0.48678550 +1 -1.13768829 +1 -6.82136976 +1
Tv 7.69754467 +1 -1.16785085 +1 5.16633878 +1
Tv 3.26555574 +1 15.02667171 +1 -1.87105715 +1
Tv 3.23714714 +1 -1.51990054 +1 -7.03068889 +1