SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 16:52:52 2021
No. of days remaining = 364
Empirical Formula: C24 H64 N8 Br8 Cu4 = 108 atoms
MERS=(1,1,1) MS=2 UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Dibromo-(N,N,N',N'-tetramethylethylenediamine) copper(ii) (BTMECU)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -382.96555 KCAL/MOL = -1602.32787 KJ/MOL
H.o.F. per unit cell = -95.74139 KCAL, for 4 unit cells, unit cell = C6 H16 N2 Br2 Cu1
TOTAL ENERGY = -9799.94125 EV
ELECTRONIC ENERGY = -25329288.47898 EV
CORE-CORE REPULSION = 25319488.53773 EV
VOLUME OF UNIT CELL = 1064.242 CUBIC ANGSTROMS
DENSITY = 2.119 GRAMS/CC
A = 11.096 ANGSTROMS
B = 11.299 ANGSTROMS
C = 8.577 ANGSTROMS
ALPHA = 90.211 DEGREES
BETA = 98.235 DEGREES
GAMMA = 89.638 DEGREES
GRADIENT NORM = 4.90903 = 0.47237 PER ATOM
(SZ) = 2.000000
(S**2) = 6.013828
NO. OF ALPHA ELECTRONS = 152
NO. OF BETA ELECTRONS = 148
IONIZATION POTENTIAL = 9.907596 EV
ALPHA SOMO LUMO (EV) = -9.908 0.373
BETA SOMO LUMO (EV) = -9.908 -1.412
MOLECULAR WEIGHT = 1358.2392
Pressure required to constrain translation vectors
Tv( 109) Pressure: 0.16 GPa
Tv( 110) Pressure: -0.04 GPa
Tv( 111) Pressure: 0.15 GPa
SCF CALCULATIONS = 9
WALL-CLOCK TIME = 3 MINUTES AND 17.457 SECONDS
COMPUTATION TIME = 3 MINUTES AND 16.256 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) MS=2 UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Dibromo-(N,N,N',N'-tetramethylethylenediamine) copper(ii) (BTMECU)
Br -8.11630939 +1 -1.68631639 +1 -1.57713170 +1
Br -4.56933688 +1 -1.49222162 +1 -1.80436946 +1
Cu -6.25556124 +1 0.42335458 +1 -1.58349170 +1
C -6.59260842 +1 2.80754725 +1 -3.06015977 +1
C -5.62748789 +1 3.08306432 +1 -1.89254486 +1
C -8.62882845 +1 1.95754089 +1 -2.02390424 +1
C -7.74301049 +1 0.88121016 +1 -4.01334626 +1
C -4.08057656 +1 1.98709799 +1 -0.35983798 +1
C -3.84113513 +1 1.64995692 +1 -2.74465531 +1
N -7.39021850 +1 1.57489253 +1 -2.74922953 +1
N -4.82045370 +1 1.84764755 +1 -1.64041126 +1
Br -0.51701214 +1 7.76348451 +1 0.20334053 +1
Br -3.46034833 +1 6.09788147 +1 -0.90581097 +1
Cu -2.91331810 +1 7.04251491 +1 1.41805505 +1
C -3.08460963 +1 5.96698797 +1 4.02088336 +1
C -4.41899937 +1 6.65112430 +1 3.67077312 +1
C -1.37509770 +1 7.68513553 +1 3.76692437 +1
C -0.99199114 +1 5.45940993 +1 2.87568265 +1
C -5.82571147 +1 7.32356538 +1 1.79830344 +1
C -4.99980438 +1 5.05269163 +1 1.91179310 +1
N -2.01293971 +1 6.50920233 +1 3.12101414 +1
N -4.67606543 +1 6.47634284 +1 2.20611361 +1
Br 1.10220533 +1 2.26469003 +1 2.60318846 +1
Br -2.46373173 +1 2.07940256 +1 2.84201283 +1
Cu -0.76395760 +1 0.17400463 +1 2.59819327 +1
C -0.42775514 +1 -2.25230523 +1 4.01932220 +1
C -1.36224901 +1 -2.49225762 +1 2.81996818 +1
C 1.63670265 +1 -1.32932774 +1 3.11115283 +1
C 0.61753414 +1 -0.31468693 +1 5.06947045 +1
C -2.93461816 +1 -1.37856141 +1 1.32780017 +1
C -3.16369140 +1 -1.10570179 +1 3.72094023 +1
N 0.35189626 +1 -0.99273238 +1 3.77617023 +1
N -2.18781920 +1 -1.26192474 +1 2.60639935 +1
Br -9.81755946 +1 0.87157751 +1 8.11669876 +1
Br -6.88108303 +1 2.52851876 +1 9.24224021 +1
Cu -7.41402524 +1 1.58963113 +1 6.92016305 +1
C -7.18865982 +1 2.59506760 +1 4.28890099 +1
C -5.85707979 +1 1.94749127 +1 4.71404043 +1
C -8.96005161 +1 0.94346173 +1 4.56995760 +1
C -9.26220102 +1 3.19415556 +1 5.43235172 +1
C -4.48421490 +1 1.39052915 +1 6.64861771 +1
C -5.35813739 +1 3.63356019 +1 6.41600949 +1
N -8.28002623 +1 2.10602784 +1 5.19625829 +1
N -5.64191653 +1 2.19225556 +1 6.17582298 +1
H -8.37372889 +1 2.53432672 +1 -1.11881925 +1
H -9.31214824 +1 2.58424723 +1 -2.61972234 +1
H -9.19998012 +1 1.05959695 +1 -1.72636708 +1
H -6.84409853 +1 0.39354653 +1 -4.43661401 +1
H -8.12589914 +1 1.55337845 +1 -4.79894749 +1
H -8.51941890 +1 0.11690495 +1 -3.84267478 +1
H -3.36675402 +1 2.82693600 +1 -0.35170596 +1
H -4.77324858 +1 2.14829588 +1 0.48166850 +1
H -3.50216752 +1 1.06694347 +1 -0.15981503 +1
H -3.09952310 +1 0.87680012 +1 -2.47386475 +1
H -3.27513737 +1 2.55842190 +1 -2.99445150 +1
H -4.35819910 +1 1.31296445 +1 -3.65961265 +1
H -0.63998794 +1 8.15322520 +1 3.08839280 +1
H -0.83581569 +1 7.43678391 +1 4.69516694 +1
H -2.14094052 +1 8.43303699 +1 4.03296990 +1
H -0.08969426 +1 5.88879982 +1 2.40850090 +1
H -0.65915296 +1 4.93897325 +1 3.78835873 +1
H -1.40752645 +1 4.67854863 +1 2.21082791 +1
H -5.63665599 +1 8.38526076 +1 2.02339025 +1
H -6.77019200 +1 7.05444703 +1 2.29919388 +1
H -5.99448775 +1 7.22443982 +1 0.71069473 +1
H -4.08884569 +1 4.43183155 +1 1.96844606 +1
H -5.74161473 +1 4.62248359 +1 2.59960734 +1
H -5.41275675 +1 4.95066454 +1 0.89198350 +1
H 2.28796628 +1 -1.97985890 +1 3.71682096 +1
H 2.21593968 +1 -0.41484453 +1 2.89090862 +1
H 1.44149536 +1 -1.86019071 +1 2.16427665 +1
H 1.36350200 +1 0.48858113 +1 4.94762154 +1
H -0.32047809 +1 0.12051696 +1 5.46382300 +1
H 0.99791823 +1 -0.98606041 +1 5.85766375 +1
H -2.24644128 +1 -1.49833655 +1 0.47568984 +1
H -3.53397131 +1 -0.46494205 +1 1.15989971 +1
H -3.63062764 +1 -2.23266149 +1 1.30049815 +1
H -2.65048451 +1 -0.76575492 +1 4.63721655 +1
H -3.92762878 +1 -0.34922503 +1 3.46513605 +1
H -3.70267970 +1 -2.03319276 +1 3.96145430 +1
H -8.22848715 +1 0.14150228 +1 4.37365182 +1
H -9.74945126 +1 0.54607687 +1 5.23260560 +1
H -9.44340636 +1 1.18100981 +1 3.60852480 +1
H -8.81411661 +1 3.97195202 +1 6.07921305 +1
H -10.17322848 +1 2.80336544 +1 5.91601491 +1
H -9.58778362 +1 3.71155254 +1 4.51495088 +1
H -3.55439255 +1 1.58833752 +1 6.09074847 +1
H -4.27857896 +1 1.61204172 +1 7.71174529 +1
H -4.68848884 +1 0.31135981 +1 6.55500368 +1
H -4.54699613 +1 4.02913811 +1 5.78774859 +1
H -5.05777130 +1 3.79880359 +1 7.46649215 +1
H -6.25892061 +1 4.24107661 +1 6.22501353 +1
H -6.03055159 +1 2.67062070 +1 -4.01131891 +1
H -7.23571111 +1 3.70055562 +1 -3.22277053 +1
H -5.00378469 +1 3.97370842 +1 -2.12440828 +1
H -6.18134392 +1 3.35941198 +1 -0.96686583 +1
H -2.85977502 +1 6.13293981 +1 5.09773675 +1
H -3.16495436 +1 4.86334637 +1 3.90209168 +1
H -4.39184848 +1 7.73768379 +1 3.91341951 +1
H -5.22939230 +1 6.23790174 +1 4.30962255 +1
H 0.22836961 +1 -3.14039850 +1 4.15655518 +1
H -1.01144460 +1 -2.16926771 +1 4.96348487 +1
H -0.78327955 +1 -2.71219906 +1 1.89458899 +1
H -1.97137473 +1 -3.40522441 +1 2.99808862 +1
H -7.11675643 +1 3.70459792 +1 4.33055664 +1
H -7.38481143 +1 2.35352597 +1 3.22012604 +1
H -5.03335613 +1 2.34070628 +1 4.07894387 +1
H -5.86380754 +1 0.85026809 +1 4.52454849 +1
Tv -1.52084266 +1 6.91185457 +1 -8.54604132 +1
Tv 3.29016861 +1 -8.06331692 +1 -7.19963193 +1
Tv 8.19596033 +1 1.89682826 +1 1.67061300 +1