SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 10:23:43 2021
No. of days remaining = 364
Empirical Formula: C24 H36 N12 Cl24 Cu12 = 108 atoms
MERS=(1,1,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis((mu-2-Chloro)-acetonitrile-chloro-copper(ii)) (DCUCAN)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -254.00627 KCAL/MOL = -1062.76223 KJ/MOL
H.o.F. per unit cell = -21.16719 KCAL, for 12 unit cells, unit cell = C2 H3 N1 Cl2 Cu1
TOTAL ENERGY = -20196.28431 EV
ELECTRONIC ENERGY = -62227036.52912 EV
CORE-CORE REPULSION = 62206840.24480 EV
VOLUME OF UNIT CELL = 487.089 CUBIC ANGSTROMS
DENSITY = 2.393 GRAMS/CC
A = 15.682 ANGSTROMS
B = 7.824 ANGSTROMS
C = 3.973 ANGSTROMS
ALPHA = 90.202 DEGREES
BETA = 92.214 DEGREES
GAMMA = 89.503 DEGREES
VOLUME OF CLUSTER = 1461.26760 ANGSTROMS**3 = 879.995 CM**3/MOLE
GRADIENT NORM = 4.99405 = 0.48055 PER ATOM
NO. OF FILLED LEVELS = 246
IONIZATION POTENTIAL = 8.740722 EV
HOMO LUMO ENERGIES (EV) = -8.741 -5.135
MOLECULAR WEIGHT = 2106.0528
Pressure required to constrain translation vectors
Tv( 109) Pressure: 0.02 GPa
Tv( 110) Pressure: 0.00 GPa
Tv( 111) Pressure: -0.01 GPa
SCF CALCULATIONS = 31
WALL-CLOCK TIME = 39 MINUTES AND 41.750 SECONDS
COMPUTATION TIME = 38 MINUTES AND 33.745 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis((mu-2-Chloro)-acetonitrile-chloro-copper(ii)) (DCUCAN)
Cl -0.58825988 +1 0.07244442 +1 -0.29903432 +1
Cl 4.64366149 +1 -0.78786056 +1 -0.08489195 +1
Cu 2.29545437 +1 -0.31538086 +1 -0.14569588 +1
C 1.31843152 +1 0.56446364 +1 2.58677134 +1
C 0.75815538 +1 1.06981276 +1 3.79204875 +1
N 1.76958908 +1 0.14543795 +1 1.60558822 +1
Cl 1.92406164 +1 -1.22454151 +1 -2.33128439 +1
Cu -0.97638669 +1 -0.84991324 +1 -2.46349263 +1
Cl -3.27754643 +1 -0.34265048 +1 -2.62331532 +1
N -0.43650212 +1 -1.34115538 +1 -4.20164744 +1
C 0.07207494 +1 -1.76796648 +1 -5.15117798 +1
C 0.70926665 +1 -2.27818778 +1 -6.31454639 +1
Cl -3.18945133 +1 -6.29658837 +1 -5.68075908 +1
Cl -7.62375425 +1 -5.34429476 +1 -8.39113428 +1
Cu -5.65432851 +1 -5.87261141 +1 -7.18697378 +1
C -6.33339561 +1 -7.00460762 +1 -4.45416839 +1
C -6.48667466 +1 -7.61014563 +1 -3.17768507 +1
N -6.20146787 +1 -6.49979278 +1 -5.48918971 +1
Cl -4.13777006 +1 -4.80197890 +1 -8.69110972 +1
Cu -1.65600458 +1 -5.25287491 +1 -7.15853576 +1
Cl 0.31690738 +1 -5.78989097 +1 -5.94261548 +1
N -1.15223998 +1 -4.64974039 +1 -8.86049873 +1
C -1.01882176 +1 -4.14479177 +1 -9.89398546 +1
C -0.85877172 +1 -3.52790314 +1 -11.16438346 +1
H 1.24792283 +1 0.63959619 +1 4.69635803 +1
H -0.33044171 +1 0.84492891 +1 3.87904219 +1
H 0.85022961 +1 2.17141422 +1 3.88807858 +1
H 1.78011277 +1 -1.97885866 +1 -6.37566482 +1
H 0.69858346 +1 -3.38654048 +1 -6.36909022 +1
H 0.22647733 +1 -1.92278419 +1 -7.25338297 +1
H -5.67240221 +1 -7.32295323 +1 -2.47336274 +1
H -6.47836416 +1 -8.71971415 +1 -3.21540963 +1
H -7.44546750 +1 -7.32828312 +1 -2.68409917 +1
H 0.06906790 +1 -3.86362406 +1 -11.68093296 +1
H -1.70542427 +1 -3.75166344 +1 -11.85385116 +1
H -0.79513526 +1 -2.42148571 +1 -11.10647034 +1
Cl -3.18494487 +1 3.02207328 +1 -1.05533253 +1
Cl 2.00751789 +1 2.07693023 +1 -0.75993738 +1
Cu -0.30971045 +1 2.58459543 +1 -0.87226801 +1
C -1.29549189 +1 3.48381701 +1 1.85170536 +1
C -1.84928040 +1 3.99137528 +1 3.05939421 +1
N -0.85058186 +1 3.05776350 +1 0.87068712 +1
Cl -0.68629948 +1 1.65214199 +1 -3.03025952 +1
Cu -3.55686961 +1 2.08899969 +1 -3.21788869 +1
Cl -5.85564300 +1 2.59626277 +1 -3.38507344 +1
N -3.00723819 +1 1.59422166 +1 -4.94821014 +1
C -2.49885065 +1 1.17402301 +1 -5.90084212 +1
C -1.86124480 +1 0.67135583 +1 -7.06740920 +1
Cl -5.80602231 +1 -3.40839734 +1 -6.41187484 +1
Cl -10.20532611 +1 -2.41075334 +1 -9.13503915 +1
Cu -8.24093748 +1 -2.93896957 +1 -7.93487278 +1
C -8.90719290 +1 -4.04334690 +1 -5.19702655 +1
C -9.03679058 +1 -4.66022749 +1 -3.92330074 +1
N -8.79123152 +1 -3.53895817 +1 -6.23406787 +1
Cl -6.72908953 +1 -1.86719105 +1 -9.43713964 +1
Cu -4.26638605 +1 -2.35931062 +1 -7.90317008 +1
Cl -2.32720824 +1 -2.89888176 +1 -6.65631128 +1
N -3.74309885 +1 -1.75100414 +1 -9.60402684 +1
C -3.60201656 +1 -1.23818875 +1 -10.63342018 +1
C -3.43432429 +1 -0.61886714 +1 -11.90304401 +1
H -1.35058548 +1 3.56449418 +1 3.96030334 +1
H -2.93526623 +1 3.76299869 +1 3.15684103 +1
H -1.75652318 +1 5.09388410 +1 3.15214585 +1
H -0.79127296 +1 0.97464083 +1 -7.12472042 +1
H -1.87169524 +1 -0.43695741 +1 -7.12797271 +1
H -2.34619089 +1 1.03176551 +1 -8.00358157 +1
H -8.21377890 +1 -4.37368873 +1 -3.22891739 +1
H -9.02184670 +1 -5.76939591 +1 -3.97502761 +1
H -9.98994473 +1 -4.39215669 +1 -3.41233816 +1
H -2.50140063 +1 -0.94989405 +1 -12.41451558 +1
H -4.27413370 +1 -0.84359986 +1 -12.59943122 +1
H -3.37301290 +1 0.48781720 +1 -11.84309971 +1
Cl -5.79012987 +1 5.91520711 +1 -1.77366300 +1
Cl -0.57141683 +1 4.99939564 +1 -1.48693578 +1
Cu -2.88704425 +1 5.52318943 +1 -1.61936433 +1
C -3.86697528 +1 6.44637549 +1 1.10014522 +1
C -4.41410716 +1 6.94415686 +1 2.31509723 +1
N -3.43058159 +1 6.02198258 +1 0.11462378 +1
Cl -3.26016377 +1 4.59826008 +1 -3.79214825 +1
Cu -6.15200189 +1 5.00394937 +1 -3.96333002 +1
Cl -8.49614063 +1 5.44170465 +1 -4.05176970 +1
N -5.59602392 +1 4.54709935 +1 -5.71020850 +1
C -5.08923505 +1 4.12238064 +1 -6.66184049 +1
C -4.46400073 +1 3.60025230 +1 -7.82609817 +1
Cl -8.39032119 +1 -0.46815071 +1 -7.15286569 +1
Cl -12.84731142 +1 0.46709898 +1 -9.84508182 +1
Cu -10.84265929 +1 -0.03174105 +1 -8.66398573 +1
C -11.51067213 +1 -1.12931180 +1 -5.92562876 +1
C -11.65847730 +1 -1.74031467 +1 -4.65187686 +1
N -11.38423514 +1 -0.63271953 +1 -6.96447120 +1
Cl -9.34357074 +1 1.03207525 +1 -10.15794286 +1
Cu -6.85006094 +1 0.57275149 +1 -8.63723057 +1
Cl -4.90148631 +1 0.01820727 +1 -7.40371625 +1
N -6.33493260 +1 1.20479392 +1 -10.33308689 +1
C -6.19114621 +1 1.71654403 +1 -11.36279557 +1
C -6.01339208 +1 2.32480076 +1 -12.63595719 +1
H -3.91689688 +1 6.50269088 +1 3.20958994 +1
H -5.50118079 +1 6.72190784 +1 2.41288693 +1
H -4.31613924 +1 8.04432981 +1 2.42464922 +1
H -3.38909270 +1 3.88712893 +1 -7.89168140 +1
H -4.48758867 +1 2.49187152 +1 -7.87313662 +1
H -4.94842590 +1 3.95679481 +1 -8.76437478 +1
H -10.84240233 +1 -1.45305570 +1 -3.94878686 +1
H -11.64392122 +1 -2.84960805 +1 -4.69744660 +1
H -12.61748070 +1 -1.46489586 +1 -4.15667239 +1
H -5.07853684 +1 1.98287249 +1 -13.13794939 +1
H -6.85002436 +1 2.09775374 +1 -13.33542985 +1
H -5.94744279 +1 3.43152721 +1 -12.58858168 +1
Tv 11.15338845 +1 10.27093096 +1 4.00378398 +1
Tv -2.32471035 +1 -0.28203994 +1 7.46537012 +1
Tv -7.86893803 +1 8.68635288 +1 -2.16626262 +1