SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 11:56:33 2021
No. of days remaining = 364
Empirical Formula: Cr24 Cl48 = 72 atoms
UHF MERS=(3,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Chromium(ii) dichloride (CrCl2) (ICSD 15468)
H=-94.5 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1820.21142 KCAL/MOL = -7615.76456 KJ/MOL
H.o.F. per unit cell = -75.84214 KCAL, for 24 unit cells, unit cell = Cr1 Cl2
TOTAL ENERGY = -19350.62502 EV
ELECTRONIC ENERGY = -64685008.41352 EV
CORE-CORE REPULSION = 64665657.78850 EV
VOLUME OF UNIT CELL = 95.962 CUBIC ANGSTROMS
DENSITY = 4.253 GRAMS/CC
A = 3.044 ANGSTROMS
B = 5.541 ANGSTROMS
C = 5.914 ANGSTROMS
ALPHA = 89.961 DEGREES
BETA = 90.249 DEGREES
GAMMA = 105.846 DEGREES
VOLUME OF CLUSTER = 1151.54518 ANGSTROMS**3 = 693.476 CM**3/MOLE
GRADIENT NORM = 4.87467 = 0.57449 PER ATOM
(SZ) = 0.000000
(S**2) = 41.766838
NO. OF ALPHA ELECTRONS = 240
NO. OF BETA ELECTRONS = 240
IONIZATION POTENTIAL = 7.654156 EV
ALPHA SOMO LUMO (EV) = -7.801 -1.215
BETA SOMO LUMO (EV) = -7.654 -1.142
MOLECULAR WEIGHT = 2949.6480
Pressure required to constrain translation vectors
Tv( 73) Pressure: -0.05 GPa
Tv( 74) Pressure: 0.05 GPa
Tv( 75) Pressure: 0.05 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 1 HOUR 37 MINUTES AND 32.082 SECONDS
COMPUTATION TIME = 1 HOUR 36 MINUTES AND 53.021 SECONDS
FINAL GEOMETRY OBTAINED
UHF MERS=(3,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Chromium(ii) dichloride (CrCl2) (ICSD 15468)
H=-94.5 hr=crc
Cr 0.94386675 +1 -1.02828381 +1 -0.07007425 +1
Cr -2.41232085 +1 -3.51091534 +1 -1.24332593 +1
Cl -4.61257588 +1 -2.59126833 +1 -1.14749676 +1
Cl 1.66164487 +1 -3.05662641 +1 0.92321103 +1
Cl 0.74365879 +1 -1.81639549 +1 -2.30733553 +1
Cl -1.38222122 +1 -2.07011092 +1 0.35422068 +1
Cr 1.90635086 +1 -3.61356116 +1 -1.35894338 +1
Cr -1.45159611 +1 -6.10479350 +1 -2.51570499 +1
Cl -3.63796548 +1 -5.16442125 +1 -2.37951751 +1
Cl 2.58428160 +1 -5.66789052 +1 -0.33184966 +1
Cl 1.66991344 +1 -4.41172028 +1 -3.58285595 +1
Cl -0.41095891 +1 -4.66853432 +1 -0.90924990 +1
Cr 2.84053083 +1 -6.21918234 +1 -2.60853548 +1
Cr -0.49752333 +1 -8.72443283 +1 -3.75453990 +1
Cl -2.67953608 +1 -7.77321141 +1 -3.62886230 +1
Cl 3.54845543 +1 -8.26876691 +1 -1.57724719 +1
Cl 2.66392928 +1 -7.03941672 +1 -4.79058483 +1
Cl 0.53209519 +1 -7.29166766 +1 -2.14204367 +1
Cr 3.98061630 +1 -0.32443128 +1 4.50018448 +1
Cr 0.56428557 +1 -2.81622663 +1 3.34668533 +1
Cl -1.60997878 +1 -1.93989042 +1 3.48081774 +1
Cl 4.67298019 +1 -2.35796720 +1 5.51578107 +1
Cl 3.76588680 +1 -1.16767175 +1 2.28218769 +1
Cl 1.64913347 +1 -1.37703443 +1 4.85598818 +1
Cr 4.93093242 +1 -2.94106584 +1 3.25125666 +1
Cr 1.57836643 +1 -5.39585801 +1 2.08696165 +1
Cl -0.61887027 +1 -4.52047803 +1 2.20328534 +1
Cl 5.63698439 +1 -4.98346335 +1 4.27904588 +1
Cl 4.72898212 +1 -3.77164069 +1 1.02465218 +1
Cl 2.60312379 +1 -4.01119509 +1 3.66315404 +1
Cr 5.88384914 +1 -5.55337164 +1 2.01783465 +1
Cr 2.51233955 +1 -8.01750635 +1 0.86389547 +1
Cl 0.35398878 +1 -7.11270299 +1 0.97458604 +1
Cl 6.58305050 +1 -7.59695418 +1 3.02473070 +1
Cl 5.67657743 +1 -6.38063587 +1 -0.21163053 +1
Cl 3.58346504 +1 -6.61009375 +1 2.42551761 +1
Cr 4.98565495 +1 1.99179660 +1 -3.19773889 +1
Cr 1.63957711 +1 -0.46553010 +1 -4.32662091 +1
Cl -0.55755854 +1 0.42913424 +1 -4.22797103 +1
Cl 5.67494619 +1 -0.00763427 +1 -2.11316975 +1
Cl 4.76568567 +1 1.18763572 +1 -5.37972533 +1
Cl 2.67476981 +1 0.92502328 +1 -2.75393894 +1
Cr 5.94637414 +1 -0.63003359 +1 -4.39287817 +1
Cr 2.58446972 +1 -3.08951235 +1 -5.57607123 +1
Cl 0.42655871 +1 -2.16184594 +1 -5.46298515 +1
Cl 6.64374930 +1 -2.62381667 +1 -3.39009078 +1
Cl 5.78049226 +1 -1.39935138 +1 -6.61972820 +1
Cl 3.64661591 +1 -1.66491024 +1 -4.00752350 +1
Cr 6.89513231 +1 -3.22569073 +1 -5.69352318 +1
Cr 3.52406391 +1 -5.71105310 +1 -6.79980285 +1
Cl 1.37307865 +1 -4.79371023 +1 -6.75901151 +1
Cl 7.56408954 +1 -5.24816264 +1 -4.65380222 +1
Cl 6.68083621 +1 -4.02738074 +1 -7.91167751 +1
Cl 4.58406591 +1 -4.27951584 +1 -5.25136244 +1
Cr 7.94981057 +1 2.65241336 +1 1.41071434 +1
Cr 4.64531460 +1 0.19210564 +1 0.26854428 +1
Cl 2.43909114 +1 1.14011443 +1 0.41425985 +1
Cl 8.71261840 +1 0.60623652 +1 2.44756810 +1
Cl 7.80752506 +1 1.86713715 +1 -0.78660947 +1
Cl 5.67692044 +1 1.57772826 +1 1.84918582 +1
Cr 8.95320803 +1 0.05392709 +1 0.18175352 +1
Cr 5.59247370 +1 -2.40220601 +1 -1.00918647 +1
Cl 3.41835877 +1 -1.46538351 +1 -0.86111856 +1
Cl 9.67435314 +1 -1.97336908 +1 1.18071338 +1
Cl 8.76336814 +1 -0.72805607 +1 -2.06188821 +1
Cl 6.65383455 +1 -1.01505642 +1 0.59606526 +1
Cr 9.91527736 +1 -2.52887478 +1 -1.11070212 +1
Cr 6.55500607 +1 -5.00887057 +1 -2.25348688 +1
Cl 4.35139341 +1 -4.07634705 +1 -2.11586700 +1
Cl 10.59743013 +1 -4.56383207 +1 -0.08180567 +1
Cl 9.68101329 +1 -3.34929477 +1 -3.32377315 +1
Cl 7.60380188 +1 -3.59461695 +1 -0.69869971 +1
Tv 2.88772837 +1 -7.81033144 +1 -3.74956126 +1
Tv 6.03346404 +1 1.35356982 +1 9.19753359 +1
Tv 8.08898551 +1 6.01879559 +1 -6.18236753 +1