SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Mon Feb 22 23:47:04 2021
No. of days remaining = 365
Empirical Formula: C24 H64 N16 O8 = 112 atoms
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(Z_Z)-N_N'-Dimethylurea (NIJHUJ)
h=-74.6 hr=nist
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -593.62177 KCAL/MOL = -2483.71348 KJ/MOL
H.o.F. per unit cell = -74.20272 KCAL, for 8 unit cells, unit cell = C3 H8 N2 O1
TOTAL ENERGY = -9160.96650 EV
ELECTRONIC ENERGY = -28440815.06470 EV
CORE-CORE REPULSION = 28431654.09820 EV
VOLUME OF UNIT CELL = 487.445 CUBIC ANGSTROMS
DENSITY = 1.201 GRAMS/CC
A = 10.218 ANGSTROMS
B = 4.458 ANGSTROMS
C = 11.001 ANGSTROMS
ALPHA = 90.213 DEGREES
BETA = 89.415 DEGREES
GAMMA = 103.404 DEGREES
VOLUME OF CLUSTER = 974.89086 ANGSTROMS**3 = 587.093 CM**3/MOLE
GRADIENT NORM = 19.01811 = 1.79704 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 9.569302 EV
HOMO LUMO ENERGIES (EV) = -9.569 0.663
MOLECULAR WEIGHT = 704.8720
Pressure required to constrain translation vectors
Tv( 113) Pressure: 0.30 GPa
Tv( 114) Pressure: -0.13 GPa
Tv( 115) Pressure: -0.29 GPa
SCF CALCULATIONS = 44
WALL-CLOCK TIME = 7 MINUTES AND 54.531 SECONDS
COMPUTATION TIME = 7 MINUTES AND 50.543 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(Z_Z)-N_N'-Dimethylurea (NIJHUJ)
h=-74.6 hr=nist
O 0.08945405 +1 -0.02992300 +1 0.02771844 +1
C 1.32302639 +1 0.00010091 +1 -0.00498786 +1
N 2.04459335 +1 1.03277627 +1 0.57687107 +1
H 3.04310256 +1 0.92225213 +1 0.72354640 +1
N 2.04378395 +1 -0.97044019 +1 -0.65941697 +1
H 3.05227364 +1 -1.00229997 +1 -0.62211279 +1
C 1.33464329 +1 1.94655428 +1 1.47656978 +1
H 2.06040426 +1 2.62210606 +1 1.96518964 +1
H 0.76006706 +1 1.43257212 +1 2.26661700 +1
H 0.62672335 +1 2.56583530 +1 0.89397000 +1
C 1.33938534 +1 -1.95255004 +1 -1.48235403 +1
H 2.06396311 +1 -2.65516829 +1 -1.92879095 +1
H 0.77054544 +1 -1.46814631 +1 -2.29542223 +1
H 0.62414786 +1 -2.54396866 +1 -0.87560947 +1
O 1.23143096 +1 2.80812178 +1 -5.03454288 +1
C 2.46607286 +1 2.82315441 +1 -5.03618453 +1
N 3.19215671 +1 1.85446224 +1 -4.37695187 +1
H 4.20066772 +1 1.85905464 +1 -4.37915751 +1
N 3.18416483 +1 3.79019534 +1 -5.70434891 +1
H 4.19315073 +1 3.81297794 +1 -5.68398025 +1
C 2.48086252 +1 0.87942656 +1 -3.55244071 +1
H 3.20452381 +1 0.19955102 +1 -3.07052568 +1
H 1.88456466 +1 1.36717462 +1 -2.75907213 +1
H 1.79048895 +1 0.27097228 +1 -4.16759378 +1
C 2.47917686 +1 4.77213236 +1 -6.52680068 +1
H 3.20351137 +1 5.47663970 +1 -6.97295865 +1
H 1.90674408 +1 4.29162583 +1 -7.33826890 +1
H 1.76423343 +1 5.36159329 +1 -5.91944888 +1
O -2.18832350 +1 5.68643158 +1 -0.00245055 +1
C -0.95431945 +1 5.69947432 +1 -0.02130416 +1
N -0.23054603 +1 6.71359951 +1 0.58063973 +1
H 0.76920772 +1 6.61819006 +1 0.70866030 +1
N -0.23365990 +1 4.76854976 +1 -0.74204324 +1
H 0.75386430 +1 4.63008716 +1 -0.56591087 +1
C -0.93946333 +1 7.63196266 +1 1.47328246 +1
H -0.21213866 +1 8.30901715 +1 1.95602987 +1
H -1.51441000 +1 7.12027736 +1 2.26637641 +1
H -1.65227957 +1 8.24740725 +1 0.89137848 +1
C -0.96227055 +1 3.73373734 +1 -1.47811517 +1
H -0.24529850 +1 3.02852106 +1 -1.93443693 +1
H -1.55423997 +1 4.18759792 +1 -2.29496600 +1
H -1.65716824 +1 3.15509138 +1 -0.84132331 +1
O -1.05620454 +1 -2.89375675 +1 -5.03183425 +1
C 0.17796718 +1 -2.88244948 +1 -5.03826786 +1
N 0.90958081 +1 -3.90601501 +1 -4.45941362 +1
H 1.90668338 +1 -3.78935000 +1 -4.30970892 +1
N 0.89072258 +1 -1.88360096 +1 -5.66086624 +1
H 1.90198463 +1 -1.86361560 +1 -5.65160860 +1
C 0.20130261 +1 -4.82370336 +1 -3.56272152 +1
H 0.92371235 +1 -5.50316959 +1 -3.07665440 +1
H -0.37346545 +1 -4.31145915 +1 -2.77171914 +1
H -0.50803273 +1 -5.43739113 +1 -4.14719658 +1
C 0.19035451 +1 -0.91828028 +1 -6.50709958 +1
H 0.91919225 +1 -0.22503408 +1 -6.96437284 +1
H -0.37487920 +1 -1.40719690 +1 -7.32207461 +1
H -0.52650713 +1 -0.32190865 +1 -5.91226816 +1
O 4.58167977 +1 -0.02141560 +1 0.03462647 +1
C 5.81562078 +1 0.00293195 +1 -0.00231490 +1
N 6.54189865 +1 1.00030792 +1 0.61612262 +1
H 7.56452145 +1 0.94446307 +1 0.67556934 +1
N 6.54633790 +1 -0.94581861 +1 -0.68210186 +1
H 7.56847156 +1 -0.98686776 +1 -0.61161691 +1
C 5.86979671 +1 1.95728279 +1 1.49090591 +1
H 6.61921092 +1 2.61635586 +1 1.96672652 +1
H 5.29155213 +1 1.46585214 +1 2.29124913 +1
H 5.17357556 +1 2.59070964 +1 0.90822122 +1
C 5.86958567 +1 -1.95990386 +1 -1.48510987 +1
H 6.61485725 +1 -2.64893257 +1 -1.92116488 +1
H 5.30109670 +1 -1.49880364 +1 -2.31252662 +1
H 5.16603410 +1 -2.55991303 +1 -0.87733434 +1
O 5.72576730 +1 2.82907945 +1 -5.02995050 +1
C 6.96058875 +1 2.83428878 +1 -5.03428239 +1
N 7.69708033 +1 1.92873602 +1 -4.29835284 +1
H 8.70976166 +1 1.84154179 +1 -4.43963408 +1
N 7.68477310 +1 3.74268559 +1 -5.77611738 +1
H 8.69815541 +1 3.85595407 +1 -5.63026383 +1
C 7.01672085 +1 0.87598239 +1 -3.54740317 +1
H 7.76251426 +1 0.20482488 +1 -3.08382015 +1
H 6.40968863 +1 1.31237719 +1 -2.73137355 +1
H 6.34747024 +1 0.26967455 +1 -4.18269450 +1
C 6.99811426 +1 4.78283791 +1 -6.53645295 +1
H 7.74412172 +1 5.47501700 +1 -6.96909007 +1
H 6.42214824 +1 4.33718095 +1 -7.36804890 +1
H 6.29946454 +1 5.37019944 +1 -5.91635357 +1
O 2.30813909 +1 5.66282832 +1 0.03073223 +1
C 3.54156675 +1 5.68131921 +1 0.01743083 +1
N 4.26201555 +1 6.69519491 +1 0.61549821 +1
H 5.28461057 +1 6.63789299 +1 0.69561601 +1
N 4.27597287 +1 4.67668254 +1 -0.58312028 +1
H 5.29318882 +1 4.76449076 +1 -0.67365909 +1
C 3.58291583 +1 7.64473982 +1 1.49137458 +1
H 4.33107431 +1 8.30931666 +1 1.96217942 +1
H 3.00845471 +1 7.14788337 +1 2.29262691 +1
H 2.88384910 +1 8.27298108 +1 0.90762210 +1
C 3.59823721 +1 3.73085392 +1 -1.46826221 +1
H 4.33823884 +1 3.04718790 +1 -1.92123188 +1
H 3.04200971 +1 4.22852369 +1 -2.28079160 +1
H 2.88018936 +1 3.11845758 +1 -0.88838840 +1
O 3.43897032 +1 -2.87721428 +1 -5.04064614 +1
C 4.67400171 +1 -2.86422848 +1 -5.02865044 +1
N 5.40770817 +1 -3.82811374 +1 -4.37296787 +1
H 6.43149233 +1 -3.84043136 +1 -4.39278806 +1
N 5.39447888 +1 -1.87714416 +1 -5.66463034 +1
H 6.42017448 +1 -1.85849500 +1 -5.63401040 +1
C 4.73075258 +1 -4.81990993 +1 -3.54218937 +1
H 5.47488283 +1 -5.49277137 +1 -3.07974937 +1
H 4.14207063 +1 -4.34659193 +1 -2.73703195 +1
H 4.03955034 +1 -5.43641694 +1 -4.14621247 +1
C 4.71725712 +1 -0.90576806 +1 -6.51696303 +1
H 5.46498984 +1 -0.22848081 +1 -6.96824275 +1
H 4.15535008 +1 -1.38927769 +1 -7.33692953 +1
H 4.00720588 +1 -0.29640822 +1 -5.92797446 +1
Tv -2.32899956 +1 0.03158245 +1 9.94943640 +1
Tv 8.91506810 +1 0.10957400 +1 -0.03615813 +1
Tv 0.09494660 +1 -10.99912068 +1 0.17244545 +1