SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 06:50:14 2021
No. of days remaining = 364
Empirical Formula: C48 H40 = 88 atoms
MERS=(1,2,1) Z=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Biphenyl (BIPHEN04)
h=23.5 hr=nist
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 91.79374 KCAL/MOL = 384.06500 KJ/MOL
H.o.F. per unit cell = 22.94843 KCAL, for 4 unit cells, unit cell = C12 H10
TOTAL ENERGY = -6433.78654 EV
ELECTRONIC ENERGY = -18611041.95784 EV
CORE-CORE REPULSION = 18604608.17130 EV
VOLUME OF UNIT CELL = 370.843 CUBIC ANGSTROMS
DENSITY = 1.381 GRAMS/CC
A = 9.156 ANGSTROMS
B = 5.001 ANGSTROMS
C = 8.099 ANGSTROMS
ALPHA = 90.131 DEGREES
BETA = 89.644 DEGREES
GAMMA = 90.028 DEGREES
VOLUME OF CLUSTER = 741.68625 ANGSTROMS**3 = 446.654 CM**3/MOLE
GRADIENT NORM = 8.00934 = 0.85380 PER ATOM
NO. OF FILLED LEVELS = 116
IONIZATION POTENTIAL = 9.686706 EV
HOMO LUMO ENERGIES (EV) = -9.687 -1.247
MOLECULAR WEIGHT = 616.8440
Pressure required to constrain translation vectors
Tv( 89) Pressure: 0.29 GPa
Tv( 90) Pressure: 0.49 GPa
Tv( 91) Pressure: 0.12 GPa
SCF CALCULATIONS = 23
WALL-CLOCK TIME = 2 MINUTES AND 34.799 SECONDS
COMPUTATION TIME = 2 MINUTES AND 33.873 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) Z=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Biphenyl (BIPHEN04)
h=23.5 hr=nist
C 0.21289219 +1 -0.09323082 +1 0.09445903 +1
C 1.61400826 +1 -0.12354671 +1 0.08504087 +1
C 2.35771947 +1 1.05283150 +1 0.10968326 +1
C 1.71782864 +1 2.28940015 +1 0.14993773 +1
C 0.32592696 +1 2.33511263 +1 0.17135880 +1
C -0.41661443 +1 1.15825369 +1 0.14165685 +1
H 2.14723155 +1 -1.07766021 +1 0.05555008 +1
H 3.44558418 +1 0.99822107 +1 0.09866624 +1
H 2.29788334 +1 3.21041822 +1 0.16506314 +1
H -0.19451910 +1 3.29440406 +1 0.21444827 +1
H -1.50701952 +1 1.23014970 +1 0.15359589 +1
C -0.57071674 +1 -1.33622720 +1 0.05305699 +1
C -1.97120845 +1 -1.31247175 +1 0.09196610 +1
C 0.06126119 +1 -2.58457261 +1 -0.02789750 +1
C -2.71203098 +1 -2.49026131 +1 0.05376353 +1
H -2.50708447 +1 -0.36277826 +1 0.15400570 +1
C -0.67738231 +1 -3.76287749 +1 -0.06965336 +1
H 1.15032726 +1 -2.65422746 +1 -0.06083484 +1
C -2.06863386 +1 -3.72241851 +1 -0.02563604 +1
H -3.80016384 +1 -2.44210694 +1 0.08272440 +1
H -0.15382515 +1 -4.71761530 +1 -0.14659561 +1
H -2.64695727 +1 -4.64348808 +1 -0.05419161 +1
C -1.25448748 +1 -2.38134857 +1 -4.51894525 +1
C -1.19623039 +1 -3.29562807 +1 -3.45907200 +1
C -1.94822149 +1 -4.46601553 +1 -3.47858141 +1
C -2.77412463 +1 -4.75118365 +1 -4.56306804 +1
C -2.82658083 +1 -3.86157978 +1 -5.63378147 +1
C -2.07651509 +1 -2.69018956 +1 -5.61097760 +1
H -0.55544045 +1 -3.09999090 +1 -2.59550532 +1
H -1.88307589 +1 -5.15641351 +1 -2.63883317 +1
H -3.37259656 +1 -5.65969542 +1 -4.57692706 +1
H -3.44989996 +1 -4.07789592 +1 -6.50331189 +1
H -2.14102685 +1 -2.01243027 +1 -6.46537987 +1
C -0.47285182 +1 -1.13873713 +1 -4.48826789 +1
C -0.51786488 +1 -0.22952943 +1 -5.55353051 +1
C 0.34414786 +1 -0.83137173 +1 -3.39207410 +1
C 0.23786207 +1 0.93913471 +1 -5.53103257 +1
H -1.14667063 +1 -0.42585199 +1 -6.42544930 +1
C 1.09693964 +1 0.33796178 +1 -3.36659597 +1
H 0.40363484 +1 -1.50888482 +1 -2.53741071 +1
C 1.05359214 +1 1.22561493 +1 -4.43904474 +1
H 0.18235363 +1 1.62593601 +1 -6.37535293 +1
H 1.71594268 +1 0.55147621 +1 -2.49360335 +1
H 1.65171898 +1 2.13393516 +1 -4.42284993 +1
C 3.80311768 +1 -2.41418787 +1 2.83092176 +1
C 5.20357006 +1 -2.45195730 +1 2.86038403 +1
C 5.95416657 +1 -1.27983535 +1 2.87125006 +1
C 5.31956924 +1 -0.04069129 +1 2.85104634 +1
C 3.92779493 +1 0.01431133 +1 2.83559857 +1
C 3.17875385 +1 -1.15863171 +1 2.82637875 +1
H 5.73245429 +1 -3.40886224 +1 2.86924696 +1
H 7.04138438 +1 -1.34079362 +1 2.89580718 +1
H 5.90383411 +1 0.87727544 +1 2.84505189 +1
H 3.41630685 +1 0.97901671 +1 2.83481063 +1
H 2.08916795 +1 -1.07903775 +1 2.81009471 +1
C 3.01715380 +1 -3.65585350 +1 2.79588252 +1
C 1.61672532 +1 -3.62333612 +1 2.75238857 +1
C 3.64494270 +1 -4.90907925 +1 2.80009627 +1
C 0.87034056 +1 -4.79778612 +1 2.72965371 +1
H 1.08693322 +1 -2.66816453 +1 2.73444885 +1
C 2.90045694 +1 -6.08460917 +1 2.77454741 +1
H 4.73468221 +1 -4.98515297 +1 2.82259765 +1
C 1.50920064 +1 -6.03564972 +1 2.74323681 +1
H -0.21748977 +1 -4.74174769 +1 2.69848220 +1
H 3.41980827 +1 -7.04484430 +1 2.77444252 +1
H 0.92687372 +1 -6.95511045 +1 2.72541366 +1
C 2.33378989 +1 -4.62123006 +1 -1.77044691 +1
C 2.30721782 +1 -5.49599806 +1 -0.67620970 +1
C 1.55214202 +1 -6.66527342 +1 -0.70836749 +1
C 0.80714661 +1 -6.98719342 +1 -1.83966248 +1
C 0.83197504 +1 -6.13234254 +1 -2.93956995 +1
C 1.58592726 +1 -4.96310761 +1 -2.90550875 +1
H 2.87895257 +1 -5.27040459 +1 0.22834871 +1
H 1.55213076 +1 -7.32415014 +1 0.16047309 +1
H 0.20978135 +1 -7.89628519 +1 -1.86649102 +1
H 0.26041184 +1 -6.37529488 +1 -3.83740675 +1
H 1.58070126 +1 -4.31068797 +1 -3.78273566 +1
C 3.11580760 +1 -3.37784448 +1 -1.72342531 +1
C 3.14521168 +1 -2.49970627 +1 -2.81525014 +1
C 3.84868783 +1 -3.03042728 +1 -0.58113693 +1
C 3.88356814 +1 -1.32077403 +1 -2.77126559 +1
H 2.58367482 +1 -2.72856616 +1 -3.72380821 +1
C 4.58395446 +1 -1.85018675 +1 -0.53339079 +1
H 3.85474916 +1 -3.68265380 +1 0.29530381 +1
C 4.60931152 +1 -0.99153528 +1 -1.62937982 +1
H 3.88614031 +1 -0.65700941 +1 -3.63552079 +1
H 5.13491900 +1 -1.60178073 +1 0.37595988 +1
H 5.19105625 +1 -0.07265779 +1 -1.59218437 +1
Tv 6.16047512 +1 6.32221932 +1 -2.43247292 +1
Tv 6.96338160 +1 -4.70586705 +1 5.42304985 +1
Tv -1.99858652 +1 4.49545713 +1 6.43310090 +1