SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 09:09:41 2021
No. of days remaining = 363
Empirical Formula: C8 H24 N8 O4 = 44 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
N-Methylurea (MEUREA)
h=-79.5 hr=nist
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -327.26105 KCAL/MOL = -1369.26024 KJ/MOL
H.o.F. per unit cell = -81.81526 KCAL, for 4 unit cells, unit cell = C2 H6 N2 O1
TOTAL ENERGY = -3982.31560 EV
ELECTRONIC ENERGY = -8539057.85598 EV
CORE-CORE REPULSION = 8535075.54038 EV
VOLUME OF UNIT CELL = 384.510 CUBIC ANGSTROMS
DENSITY = 1.280 GRAMS/CC
A = 6.970 ANGSTROMS
B = 6.765 ANGSTROMS
C = 8.156 ANGSTROMS
ALPHA = 89.393 DEGREES
BETA = 90.973 DEGREES
GAMMA = 89.795 DEGREES
GRADIENT NORM = 25.60240 = 3.85971 PER ATOM
NO. OF FILLED LEVELS = 60
IONIZATION POTENTIAL = 10.068665 EV
HOMO LUMO ENERGIES (EV) = -10.069 0.731
MOLECULAR WEIGHT = 296.3288
Pressure required to constrain translation vectors
Tv( 45) Pressure: -1.12 GPa
Tv( 46) Pressure: -0.99 GPa
Tv( 47) Pressure: -0.57 GPa
SCF CALCULATIONS = 20
WALL-CLOCK TIME = 1 MINUTE AND 7.465 SECONDS
COMPUTATION TIME = 1 MINUTE AND 6.342 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
N-Methylurea (MEUREA)
h=-79.5 hr=nist
O 0.10279566 +1 -0.00945085 +1 0.01277349 +1
C 0.25863609 +1 -3.22846818 +1 1.52522249 +1
H 0.39714512 +1 -1.33015686 +1 5.60669906 +1
H 1.67696425 +1 -2.39803765 +1 5.17804179 +1
H 1.00064439 +1 -3.66271094 +1 0.83215240 +1
H -0.52962513 +1 -3.98440670 +1 1.69636286 +1
H -0.19225445 +1 -2.34815145 +1 1.02702799 +1
H 1.81156026 +1 -3.28241645 +1 2.99335275 +1
N 0.73828774 +1 -2.07383768 +1 5.00230681 +1
N 0.91929411 +1 -2.83499915 +1 2.77038491 +1
O -0.90495151 +1 -1.65516837 +1 3.49603315 +1
C 0.20170588 +1 -2.16790965 +1 3.72890617 +1
C -3.96480242 +1 -2.91522663 +1 -2.82489566 +1
C -3.94035248 +1 -1.90818708 +1 -0.60045144 +1
H -3.76618660 +1 -3.70791376 +1 -4.71897845 +1
H -2.49434003 +1 -2.63469791 +1 -4.27201646 +1
H -3.21351534 +1 -1.48053518 +1 0.11079999 +1
H -4.74515961 +1 -1.16708881 +1 -0.75875184 +1
H -4.37704399 +1 -2.81222730 +1 -0.13140184 +1
H -2.37702932 +1 -1.79108144 +1 -2.05823403 +1
N -3.43329134 +1 -2.96808837 +1 -4.10450087 +1
N -3.26687066 +1 -2.24942082 +1 -1.85285835 +1
O -5.06403993 +1 -3.44979240 +1 -2.60102211 +1
C 3.07789982 +1 1.26885588 +1 0.66235077 +1
C 3.08058687 +1 0.20780677 +1 2.85992199 +1
H 2.87303994 +1 2.11715099 +1 -1.20381506 +1
H 1.61431548 +1 1.00858694 +1 -0.79810956 +1
H 2.35845550 +1 -0.22058110 +1 3.57550231 +1
H 3.88184446 +1 -0.53637642 +1 2.69495393 +1
H 3.52316576 +1 1.11110535 +1 3.32597096 +1
H 1.50523379 +1 0.10682640 +1 1.40785026 +1
N 2.54084698 +1 1.35672747 +1 -0.60879472 +1
N 2.40108281 +1 0.55085264 +1 1.61100472 +1
O 4.16796800 +1 1.81755642 +1 0.90110923 +1
C -1.01848373 +1 0.47146885 +1 0.24524048 +1
C -1.09313001 +1 1.53661577 +1 -1.95428360 +1
H -1.22170731 +1 -0.39999380 +1 2.10646219 +1
H -2.50472276 +1 0.67125990 +1 1.68446419 +1
H -1.83976075 +1 1.97139416 +1 -2.64144766 +1
H -0.30763884 +1 2.29312780 +1 -1.77625271 +1
H -0.64089307 +1 0.66228292 +1 -2.46122820 +1
H -2.63733996 +1 1.57605374 +1 -0.48062786 +1
N -1.56101276 +1 0.34990779 +1 1.51503967 +1
N -1.74740653 +1 1.12363004 +1 -0.71244085 +1
Tv -0.12262167 +1 0.06643403 +1 -6.96839652 +1
Tv 0.02099795 +1 6.76495067 +1 0.03990504 +1
Tv 8.15625976 +1 0.06116017 +1 -0.00436528 +1