SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 05:44:37 2021
No. of days remaining = 364
Empirical Formula: C8 H40 N24 O32 = 104 atoms
MERS=(2,1,1) CCDC CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Urea nitrate (COH(NH2)2.NO3)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1128.87332 KCAL/MOL = -4723.20599 KJ/MOL
H.o.F. per unit cell = -141.10917 KCAL, for 8 unit cells, unit cell = C1 H5 N3 O4
TOTAL ENERGY = -15421.55853 EV
ELECTRONIC ENERGY = -59703514.88575 EV
CORE-CORE REPULSION = 59688093.32722 EV
VOLUME OF UNIT CELL = 424.856 CUBIC ANGSTROMS
DENSITY = 1.924 GRAMS/CC
A = 7.090 ANGSTROMS
B = 8.066 ANGSTROMS
C = 9.038 ANGSTROMS
ALPHA = 89.661 DEGREES
BETA = 55.403 DEGREES
GAMMA = 87.417 DEGREES
VOLUME OF CLUSTER = 849.71142 ANGSTROMS**3 = 511.708 CM**3/MOLE
GRADIENT NORM = 10.71757 = 1.05094 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 10.307940 EV
HOMO LUMO ENERGIES (EV) = -10.308 -0.228
MOLECULAR WEIGHT = 984.5456
Pressure required to constrain translation vectors
Tv( 105) Pressure: 0.24 GPa
Tv( 106) Pressure: 0.05 GPa
Tv( 107) Pressure: 0.15 GPa
SCF CALCULATIONS = 21
WALL-CLOCK TIME = 6 MINUTES AND 23.082 SECONDS
COMPUTATION TIME = 6 MINUTES AND 17.003 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CCDC CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Urea nitrate (COH(NH2)2.NO3)
O 0.05571180 +1 -0.30047195 +1 0.12711849 +1
H 0.40932153 +1 -4.06308519 +1 -2.88338034 +1
H -0.15320411 +1 -5.52215905 +1 -2.15806618 +1
H -2.57364449 +1 -6.03196130 +1 -2.30919097 +1
H -3.58598238 +1 -4.86702619 +1 -3.10967838 +1
H -1.12689974 +1 -2.34474581 +1 -3.19952069 +1
N -0.37565377 +1 -4.59825744 +1 -2.51774308 +1
N -2.68655421 +1 -5.11874118 +1 -2.72314419 +1
O -1.91433248 +1 -3.08078277 +1 -3.34985713 +1
C -1.63875428 +1 -4.27883461 +1 -2.87328779 +1
C -0.09870881 +1 -0.41332592 +1 2.72489643 +1
H -2.10200394 +1 0.06268153 +1 2.53458576 +1
H -1.71344115 +1 -1.56805647 +1 2.14904673 +1
H 0.66018279 +1 -2.30383881 +1 2.38479229 +1
H 1.78853367 +1 -1.15684726 +1 3.04472384 +1
H -0.41219781 +1 1.57444415 +1 2.87869197 +1
N -1.38374278 +1 -0.64292406 +1 2.39922242 +1
N 0.86652667 +1 -1.36146760 +1 2.68868949 +1
O 0.30686048 +1 0.79841074 +1 3.07573192 +1
C 1.86296580 +1 4.76626116 +1 -0.35700552 +1
H -0.17843338 +1 4.50057857 +1 -0.43613988 +1
H 0.36466517 +1 6.03276303 +1 -1.00601278 +1
H 2.79877524 +1 6.53840461 +1 -0.86499098 +1
H 3.79607907 +1 5.36401688 +1 -0.06192185 +1
H 1.34853300 +1 2.83059568 +1 -0.02892039 +1
N 0.60344726 +1 5.09114027 +1 -0.71000173 +1
N 2.91605190 +1 5.60604830 +1 -0.49692279 +1
O 2.14909735 +1 3.55996858 +1 0.08931434 +1
C -3.71932664 +1 0.90803661 +1 -0.05173762 +1
H -1.71057318 +1 0.45463537 +1 0.11329608 +1
H -2.11315232 +1 2.06960881 +1 0.54642534 +1
H -4.52187971 +1 2.76047275 +1 0.35347497 +1
H -5.62466409 +1 1.62628388 +1 -0.31776451 +1
H -3.38781126 +1 -1.07872503 +1 -0.20901562 +1
N -2.43812869 +1 1.14518309 +1 0.28199097 +1
N -4.66526592 +1 1.87822776 +1 -0.11933652 +1
O -4.12137048 +1 -0.30375601 +1 -0.38696105 +1
N -0.52592727 +1 -0.14569419 +1 -2.87530373 +1
O -0.09067055 +1 -1.32271821 +1 -3.03712289 +1
O -1.59947833 +1 0.06124766 +1 -2.29578539 +1
O 0.18050391 +1 0.79355162 +1 -3.26088454 +1
N -0.90559970 +1 3.79916424 +1 2.46064282 +1
O -1.41007895 +1 2.66131856 +1 2.66674674 +1
O 0.17855318 +1 3.92621408 +1 1.87827172 +1
O -1.54714091 +1 4.79333997 +1 2.83103830 +1
N 0.75367668 +1 0.63830843 +1 -0.27697470 +1
O 0.30896741 +1 1.81493981 +1 -0.13278166 +1
O 1.82702191 +1 0.43054923 +1 -0.85416761 +1
N -2.86067031 +1 -3.25962250 +1 0.31325420 +1
O -2.37513890 +1 -2.12075427 +1 0.05475918 +1
O -3.96967402 +1 -3.37415704 +1 0.84916372 +1
O -2.15910490 +1 -4.25055244 +1 0.07383784 +1
O 4.16890356 +1 -0.32543165 +1 -5.81174384 +1
H 4.43142722 +1 -3.97252405 +1 -8.58133611 +1
H 3.90348777 +1 -5.52428961 +1 -8.05930956 +1
H 1.46179474 +1 -6.04965601 +1 -8.23333183 +1
H 0.47662021 +1 -4.91324178 +1 -9.07360530 +1
H 2.86906450 +1 -2.33393819 +1 -9.01385802 +1
N 3.65180284 +1 -4.58076574 +1 -8.34432341 +1
N 1.40447187 +1 -5.21123547 +1 -8.79581222 +1
O 2.08350935 +1 -3.07399758 +1 -9.15418917 +1
C 2.39810902 +1 -4.28487271 +1 -8.74218496 +1
C 3.95026950 +1 -0.39129807 +1 -3.14887355 +1
H 1.94343563 +1 0.05888687 +1 -3.34277656 +1
H 2.36126135 +1 -1.54189784 +1 -3.81192847 +1
H 4.76379250 +1 -2.24789855 +1 -3.53082962 +1
H 5.84118544 +1 -1.11325627 +1 -2.81414660 +1
H 3.61179984 +1 1.59984542 +1 -2.99234855 +1
N 2.67732979 +1 -0.62337036 +1 -3.52138816 +1
N 4.89102343 +1 -1.36524440 +1 -3.05426457 +1
O 4.34858281 +1 0.81792786 +1 -2.80831139 +1
C 5.91066425 +1 4.73014741 +1 -6.17568288 +1
H 3.88107187 +1 4.39718276 +1 -6.33134221 +1
H 4.38846436 +1 5.96797466 +1 -6.82883384 +1
H 6.81680936 +1 6.50386021 +1 -6.69176100 +1
H 7.83197438 +1 5.37618376 +1 -5.87085666 +1
H 5.42855940 +1 2.78292773 +1 -5.92579756 +1
N 4.64739269 +1 5.03103678 +1 -6.53417350 +1
N 6.90142292 +1 5.65966159 +1 -6.14026273 +1
O 6.22454420 +1 3.51384329 +1 -5.78157707 +1
C 0.34239258 +1 0.88927484 +1 -5.97079182 +1
H 2.35073921 +1 0.42336003 +1 -5.81234881 +1
H 1.96344523 +1 2.04803160 +1 -5.41644001 +1
H -0.40447532 +1 2.78988650 +1 -5.66201961 +1
H -1.54637001 +1 1.63496598 +1 -6.27800863 +1
H 0.66091629 +1 -1.10177847 +1 -6.14245818 +1
N 1.63007909 +1 1.11943641 +1 -5.64681239 +1
N -0.62218281 +1 1.83790467 +1 -5.92485579 +1
O -0.06725241 +1 -0.32256785 +1 -6.30692567 +1
N 3.44787836 +1 -0.14827862 +1 -8.72842979 +1
O 3.90626554 +1 -1.32288023 +1 -8.83291895 +1
O 2.35951938 +1 0.06362706 +1 -8.17980407 +1
O 4.14595627 +1 0.78598324 +1 -9.14175529 +1
N 3.09330970 +1 3.74361134 +1 -3.59437451 +1
O 2.60977590 +1 2.61214417 +1 -3.29118555 +1
O 4.22689023 +1 3.84597322 +1 -4.07684044 +1
O 2.36099386 +1 4.73076251 +1 -3.45881430 +1
N 4.85493888 +1 0.61601255 +1 -6.22523042 +1
O 4.38512039 +1 1.78732394 +1 -6.11039412 +1
O 5.93914947 +1 0.42003737 +1 -6.78631256 +1
N 1.16015881 +1 -3.32141288 +1 -5.76602616 +1
O 1.66020282 +1 -2.18794542 +1 -6.00721102 +1
O 0.05763371 +1 -3.43526132 +1 -5.21802038 +1
O 1.79161739 +1 -4.32479581 +1 -6.13070676 +1
Tv 8.05780987 +1 -0.02681908 +1 -11.66724998 +1
Tv 0.28068584 +1 8.05630860 +1 -0.26649625 +1
Tv 9.03387336 +1 -0.26109297 +1 0.00329406 +1