SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 09:16:23 2021
No. of days remaining = 363
Empirical Formula: C24 H64 N16 O8 = 112 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
NN-Dimethylurea (WIFKEB)
h=-75.3 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -642.71475 KCAL/MOL = -2689.11850 KJ/MOL
H.o.F. per unit cell = -80.33934 KCAL, for 8 unit cells, unit cell = C3 H8 N2 O1
TOTAL ENERGY = -9161.84760 EV
ELECTRONIC ENERGY = -28505452.25690 EV
CORE-CORE REPULSION = 28496290.40930 EV
VOLUME OF UNIT CELL = 449.080 CUBIC ANGSTROMS
DENSITY = 1.303 GRAMS/CC
A = 9.365 ANGSTROMS
B = 8.610 ANGSTROMS
C = 5.976 ANGSTROMS
ALPHA = 91.549 DEGREES
BETA = 88.708 DEGREES
GAMMA = 111.175 DEGREES
VOLUME OF CLUSTER = 898.15939 ANGSTROMS**3 = 540.884 CM**3/MOLE
GRADIENT NORM = 11.12531 = 1.05124 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 9.855734 EV
HOMO LUMO ENERGIES (EV) = -9.856 0.576
MOLECULAR WEIGHT = 704.8720
Pressure required to constrain translation vectors
Tv( 113) Pressure: 0.26 GPa
Tv( 114) Pressure: 0.17 GPa
Tv( 115) Pressure: 0.22 GPa
SCF CALCULATIONS = 34
WALL-CLOCK TIME = 6 MINUTES AND 4.777 SECONDS
COMPUTATION TIME = 6 MINUTES AND 1.467 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
NN-Dimethylurea (WIFKEB)
h=-75.3 hr=crc
O -0.00421155 +1 0.06227969 +1 0.05671535 +1
N -1.32199638 +1 -0.21820635 +1 -1.75314034 +1
N 0.39592434 +1 1.45285856 +1 -1.72465497 +1
C -0.33927946 +1 0.45280554 +1 -1.07294797 +1
C -0.25348169 +1 2.21676105 +1 -2.80102303 +1
C 1.21897659 +1 2.31089498 +1 -0.85506410 +1
H -1.74352495 +1 0.12939833 +1 -2.60095797 +1
H -1.78085359 +1 -1.01423519 +1 -1.31817772 +1
H 0.49219129 +1 2.89601318 +1 -3.26028157 +1
H -0.61265602 +1 1.53981858 +1 -3.59892200 +1
H -1.10306006 +1 2.82810130 +1 -2.44658881 +1
H 2.06731832 +1 2.69602317 +1 -1.45499479 +1
H 1.62217142 +1 1.73959072 +1 -0.00339285 +1
H 0.66534942 +1 3.18094023 +1 -0.46031730 +1
O 3.20070847 +1 -2.96543895 +1 -5.01047072 +1
N 4.53402669 +1 -3.18620488 +1 -3.21225185 +1
N 2.74529468 +1 -1.58305907 +1 -3.22923388 +1
C 3.50826297 +1 -2.56571710 +1 -3.87708224 +1
C 3.37058189 +1 -0.79823864 +1 -2.15210207 +1
C 1.91606742 +1 -0.74068731 +1 -4.10961217 +1
H 4.88177771 +1 -2.89449000 +1 -2.31663626 +1
H 4.93506449 +1 -4.03624981 +1 -3.59832443 +1
H 2.60019327 +1 -0.14432388 +1 -1.69307953 +1
H 3.75328026 +1 -1.46100302 +1 -1.35464474 +1
H 4.19867554 +1 -0.16181739 +1 -2.50922244 +1
H 1.05691033 +1 -0.36433028 +1 -3.51834117 +1
H 1.52296722 +1 -1.32353046 +1 -4.95926493 +1
H 2.46252582 +1 0.12998606 +1 -4.51228717 +1
O -2.54412551 +1 3.55771171 +1 -0.65431317 +1
N -1.28553791 +1 3.86505251 +1 1.19843349 +1
N -2.98563544 +1 2.18342513 +1 1.12122395 +1
C -2.23378868 +1 3.17401488 +1 0.48478762 +1
C -2.37884714 +1 1.40116219 +1 2.20676663 +1
C -3.85374656 +1 1.36882469 +1 0.25494727 +1
H -0.83717631 +1 3.49459949 +1 2.02619320 +1
H -0.80789592 +1 4.64377274 +1 0.74731785 +1
H -3.16091977 +1 0.76711351 +1 2.67177454 +1
H -1.98405066 +1 2.06468623 +1 2.99905257 +1
H -1.56258139 +1 0.74451272 +1 1.85698341 +1
H -4.73998870 +1 1.06348133 +1 0.84639102 +1
H -4.20324037 +1 1.94299807 +1 -0.61884276 +1
H -3.35419983 +1 0.45367312 +1 -0.10738290 +1
O 2.72448986 +1 0.47460310 +1 4.39933659 +1
N 1.37557906 +1 0.69978469 +1 2.61088877 +1
N 3.15721343 +1 -0.91496970 +1 2.62536808 +1
C 2.40344623 +1 0.07572399 +1 3.26817194 +1
C 2.51674518 +1 -1.68918779 +1 1.55029998 +1
C 3.96915737 +1 -1.76839363 +1 3.51138883 +1
H 1.02511076 +1 0.41404472 +1 1.71433176 +1
H 0.99115899 +1 1.56217246 +1 2.99174813 +1
H 3.27500421 +1 -2.35638329 +1 1.09210659 +1
H 2.14526856 +1 -1.01907157 +1 0.75379463 +1
H 1.67618508 +1 -2.30963434 +1 1.90764477 +1
H 4.82696304 +1 -2.15467003 +1 2.92567474 +1
H 4.36239663 +1 -1.19303094 +1 4.36710867 +1
H 3.40732072 +1 -2.63173854 +1 3.90865192 +1
O -0.09249441 +1 -5.99061798 +1 0.07620742 +1
N -1.41988106 +1 -6.23573503 +1 -1.73280563 +1
N 0.32996495 +1 -4.60393022 +1 -1.70246240 +1
C -0.42191326 +1 -5.58904194 +1 -1.05165825 +1
C -0.29867286 +1 -3.82501052 +1 -2.77980739 +1
C 1.18451989 +1 -3.77284185 +1 -0.83789106 +1
H -1.83488160 +1 -5.88608700 +1 -2.58410754 +1
H -1.88676623 +1 -7.02552793 +1 -1.29530675 +1
H 0.46409237 +1 -3.16259621 +1 -3.23692762 +1
H -0.67071186 +1 -4.49286791 +1 -3.57967315 +1
H -1.13443807 +1 -3.19553871 +1 -2.42545166 +1
H 2.04445840 +1 -3.41966620 +1 -1.44138986 +1
H 1.57214993 +1 -4.35392906 +1 0.01458188 +1
H 0.65851564 +1 -2.88615092 +1 -0.44359399 +1
O 3.03832989 +1 -8.96712826 +1 -4.96160686 +1
N 4.45277566 +1 -9.15596813 +1 -3.21294899 +1
N 2.65899572 +1 -7.55388109 +1 -3.19541715 +1
C 3.39111806 +1 -8.55664405 +1 -3.84460852 +1
C 3.31989459 +1 -6.78790486 +1 -2.12674774 +1
C 1.85757892 +1 -6.68671147 +1 -4.07704414 +1
H 4.74116007 +1 -8.92196167 +1 -2.27811700 +1
H 4.80282838 +1 -10.04491509 +1 -3.56731800 +1
H 2.57961221 +1 -6.10197040 +1 -1.66856869 +1
H 3.68030035 +1 -7.46131738 +1 -1.32777865 +1
H 4.17300723 +1 -6.18929726 +1 -2.49111509 +1
H 1.01095891 +1 -6.28372307 +1 -3.48673679 +1
H 1.44611443 +1 -7.25664081 +1 -4.92647913 +1
H 2.43299025 +1 -5.83490130 +1 -4.47966708 +1
O -2.68434097 +1 -2.42801380 +1 -0.60508795 +1
N -1.34559998 +1 -2.18096201 +1 1.19587167 +1
N -3.07521767 +1 -3.84042331 +1 1.15761627 +1
C -2.34014446 +1 -2.83661403 +1 0.51611537 +1
C -2.43371069 +1 -4.61946081 +1 2.22677227 +1
C -3.91998645 +1 -4.68073212 +1 0.29081300 +1
H -0.93613831 +1 -2.52390464 +1 2.05224038 +1
H -0.90021481 +1 -1.37236594 +1 0.76935297 +1
H -3.18768265 +1 -5.29117901 +1 2.68489832 +1
H -2.05954760 +1 -3.95383643 +1 3.02680414 +1
H -1.59637347 +1 -5.24043969 +1 1.86301737 +1
H -4.80458813 +1 -5.00095883 +1 0.87696913 +1
H -4.27187493 +1 -4.12336810 +1 -0.59174888 +1
H -3.40107089 +1 -5.59069075 +1 -0.05959041 +1
O 2.61461482 +1 -5.47870318 +1 4.43300534 +1
N 1.28974632 +1 -5.27606963 +1 2.62645645 +1
N 3.08433690 +1 -6.86990325 +1 2.66195664 +1
C 2.31475507 +1 -5.88977375 +1 3.30146201 +1
C 2.46629654 +1 -7.66086271 +1 1.58573738 +1
C 3.92240351 +1 -7.70130062 +1 3.54352145 +1
H 0.95154620 +1 -5.57587654 +1 1.72993034 +1
H 0.87969235 +1 -4.43110803 +1 3.01167443 +1
H 3.24349530 +1 -8.30377072 +1 1.12377468 +1
H 2.07626243 +1 -7.00488547 +1 0.78703888 +1
H 1.64898439 +1 -8.31054247 +1 1.94336994 +1
H 4.80839417 +1 -8.03316252 +1 2.96556784 +1
H 4.27790441 +1 -7.12717598 +1 4.41523720 +1
H 3.39494607 +1 -8.59895967 +1 3.91178919 +1
Tv -3.27144341 +1 -0.02659112 +1 8.77463277 +1
Tv 8.60906482 +1 -0.00272067 +1 -0.10936255 +1
Tv -0.32517292 +1 -11.94650877 +1 0.13017083 +1