SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 15:23:22 2021
No. of days remaining = 364
Empirical Formula: C10 H32 N10 I2 Cu2 = 56 atoms
MERS=(1,1,1) UHF MS=1 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cyano-bis(ethylene-1,2-diamine)-copper(ii) iodide (LEMVIJ)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -174.95402 KCAL/MOL = -732.00762 KJ/MOL
H.o.F. per unit cell = -87.47701 KCAL, for 2 unit cells, unit cell = C5 H16 N5 I1 Cu1
TOTAL ENERGY = -5329.59453 EV
ELECTRONIC ENERGY = -14595349.77747 EV
CORE-CORE REPULSION = 14590020.18293 EV
VOLUME OF UNIT CELL = 597.123 CUBIC ANGSTROMS
DENSITY = 1.872 GRAMS/CC
A = 8.842 ANGSTROMS
B = 7.100 ANGSTROMS
C = 12.237 ANGSTROMS
ALPHA = 89.464 DEGREES
BETA = 128.981 DEGREES
GAMMA = 91.063 DEGREES
GRADIENT NORM = 18.26623 = 2.44093 PER ATOM
(SZ) = 1.000000
(S**2) = 2.006679
NO. OF ALPHA ELECTRONS = 80
NO. OF BETA ELECTRONS = 78
IONIZATION POTENTIAL = 9.445944 EV
ALPHA SOMO LUMO (EV) = -9.446 1.329
BETA SOMO LUMO (EV) = -9.446 -0.011
MOLECULAR WEIGHT = 673.3308
Pressure required to constrain translation vectors
Tv( 57) Pressure: 0.04 GPa
Tv( 58) Pressure: -0.10 GPa
Tv( 59) Pressure: -0.55 GPa
SCF CALCULATIONS = 85
WALL-CLOCK TIME = 13 MINUTES AND 2.395 SECONDS
COMPUTATION TIME = 12 MINUTES AND 56.162 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) UHF MS=1 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cyano-bis(ethylene-1,2-diamine)-copper(ii) iodide (LEMVIJ)
I -0.18904780 +1 0.23801831 +1 -0.18467680 +1
I 3.47667316 +1 -3.24786210 +1 4.81426484 +1
Cu -4.54001432 +1 -2.40019121 +1 -0.04505020 +1
N -4.65466202 +1 0.82378178 +1 0.06897069 +1
C -4.60723249 +1 -0.33111752 +1 0.03596138 +1
N -6.36106172 +1 -2.34437754 +1 1.08305843 +1
H -6.89084030 +1 -1.49645605 +1 0.87958463 +1
H -6.27844666 +1 -2.38057393 +1 2.09383917 +1
C -7.08480223 +1 -3.55013053 +1 0.57968706 +1
H -8.15103022 +1 -3.56969802 +1 0.87550142 +1
H -6.61288682 +1 -4.46172472 +1 1.01781497 +1
C -6.95226370 +1 -3.56575890 +1 -0.95661604 +1
H -7.30335376 +1 -2.60689836 +1 -1.39664895 +1
H -7.59071364 +1 -4.36110282 +1 -1.38826779 +1
N -5.50642937 +1 -3.75434431 +1 -1.28769658 +1
H -5.36887953 +1 -3.65791639 +1 -2.28948292 +1
H -5.21205723 +1 -4.71201185 +1 -1.03595383 +1
N -2.72293510 +1 -2.39395954 +1 -1.15029482 +1
H -2.20118931 +1 -1.53226511 +1 -0.98345172 +1
H -2.77648387 +1 -2.49022543 +1 -2.16166248 +1
C -1.99168822 +1 -3.56411259 +1 -0.57567330 +1
H -0.93271360 +1 -3.61200558 +1 -0.89504827 +1
H -2.47658614 +1 -4.50216322 +1 -0.94062031 +1
C -2.07701607 +1 -3.48155893 +1 0.95841463 +1
H -1.64389550 +1 -2.53046000 +1 1.34005544 +1
H -1.48380763 +1 -4.30029068 +1 1.41782306 +1
N -3.52158782 +1 -3.55047355 +1 1.34326338 +1
H -3.60929123 +1 -3.29474981 +1 2.32669439 +1
H -3.84925343 +1 -4.52631645 +1 1.25691842 +1
Cu -1.12118864 +1 1.20754715 +1 4.49262754 +1
N -1.10925447 +1 -2.68481711 +1 4.19935215 +1
C -1.02994140 +1 -3.83298992 +1 4.31138222 +1
N -2.94699008 +1 1.20768204 +1 5.59253260 +1
H -3.45565902 +1 2.07585953 +1 5.41615478 +1
H -2.91619142 +1 1.10817970 +1 6.60452661 +1
C -3.67861732 +1 0.04759320 +1 4.99901470 +1
H -4.74489041 +1 0.01126518 +1 5.29724535 +1
H -3.21074819 +1 -0.89447802 +1 5.37201786 +1
C -3.56365794 +1 0.13125073 +1 3.46612050 +1
H -3.98411136 +1 1.08710961 +1 3.08379304 +1
H -4.15801307 +1 -0.68061984 +1 2.99643285 +1
N -2.11320374 +1 0.04791306 +1 3.10186954 +1
H -2.00857163 +1 0.30926339 +1 2.12148620 +1
H -1.79527532 +1 -0.93270585 +1 3.18584964 +1
N 0.68918455 +1 1.26945383 +1 3.37669223 +1
H 1.24505218 +1 2.10033781 +1 3.59067178 +1
H 0.59784663 +1 1.27391811 +1 2.36337155 +1
C 1.39788902 +1 0.03950827 +1 3.83553816 +1
H 2.45632870 +1 0.00006231 +1 3.51648966 +1
H 0.89331073 +1 -0.85172572 +1 3.39002990 +1
C 1.29860203 +1 -0.00031798 +1 5.37377581 +1
H 1.69228152 +1 0.93375456 +1 5.83064490 +1
H 1.91500285 +1 -0.82823843 +1 5.77569145 +1
N -0.14754219 +1 -0.14801263 +1 5.72280967 +1
H -0.26690810 +1 -0.05876515 +1 6.73010986 +1
H -0.46157366 +1 -1.09906156 +1 5.47113320 +1
Tv 8.83964469 +1 0.11371355 +1 0.16904359 +1
Tv -0.22295206 +1 7.09697186 +1 -0.00756655 +1
Tv -7.51358770 +1 -0.13171019 +1 -9.65804790 +1