SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 05:51:30 2021
No. of days remaining = 364
Empirical Formula: C24 H24 = 48 atoms
MERS=(1,1,1) CCDC Z=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
BENZENE (BENZEN)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 44.43361 KCAL/MOL = 185.91021 KJ/MOL
H.o.F. per unit cell = 11.10840 KCAL, for 4 unit cells, unit cell = C6 H6
TOTAL ENERGY = -3270.59972 EV
ELECTRONIC ENERGY = -8488836.74884 EV
CORE-CORE REPULSION = 8485566.14912 EV
VOLUME OF UNIT CELL = 451.749 CUBIC ANGSTROMS
DENSITY = 1.149 GRAMS/CC
A = 9.459 ANGSTROMS
B = 6.766 ANGSTROMS
C = 7.060 ANGSTROMS
ALPHA = 89.864 DEGREES
BETA = 88.994 DEGREES
GAMMA = 89.782 DEGREES
GRADIENT NORM = 4.78636 = 0.69085 PER ATOM
NO. OF FILLED LEVELS = 60
IONIZATION POTENTIAL = 10.294827 EV
HOMO LUMO ENERGIES (EV) = -10.295 -0.447
MOLECULAR WEIGHT = 312.4536
Pressure required to constrain translation vectors
Tv( 49) Pressure: 0.02 GPa
Tv( 50) Pressure: 0.09 GPa
Tv( 51) Pressure: -0.19 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 1 MINUTE AND 17.621 SECONDS
COMPUTATION TIME = 1 MINUTE AND 17.168 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CCDC Z=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
BENZENE (BENZEN)
H -0.01127973 +1 -0.02288258 +1 -0.02155564 +1
C -3.68986886 +1 1.99681872 +1 -0.98919775 +1
C -2.11265738 +1 2.44496283 +1 -2.76146912 +1
H -3.43546231 +1 3.92540556 +1 -1.92348811 +1
H -4.47770434 +1 2.33137583 +1 -0.31333591 +1
H -1.66724528 +1 3.13598311 +1 -3.47616369 +1
C -3.26764835 +1 0.66885154 +1 -0.95226352 +1
C -1.69135186 +1 1.11672378 +1 -2.72462276 +1
C -2.26942342 +1 0.22765928 +1 -1.81896569 +1
H -3.71904032 +1 -0.02102018 +1 -0.23949293 +1
H -0.90839379 +1 0.77948889 +1 -3.40396870 +1
H -1.94076218 +1 -0.80964108 +1 -1.78777637 +1
C -3.10901990 +1 2.88623036 +1 -1.89212314 +1
C 1.42882119 +1 -1.88499158 +1 -1.88917701 +1
C 2.00897713 +1 -2.77497735 +1 -0.98718451 +1
C 0.43278757 +1 -2.32594983 +1 -2.75943026 +1
H 1.75664555 +1 -0.84648067 +1 -1.91832511 +1
H 2.79751178 +1 -2.43983528 +1 -0.31190403 +1
H -0.01240102 +1 -1.63595363 +1 -3.47487792 +1
C 1.58370836 +1 -4.10212522 +1 -0.94906591 +1
C 0.01044513 +1 -3.65463139 +1 -2.72302835 +1
C 0.58666878 +1 -4.54347248 +1 -1.81724120 +1
H 2.03164673 +1 -4.79161930 +1 -0.23375583 +1
H -0.77262231 +1 -3.99128104 +1 -3.40270236 +1
H 0.25876604 +1 -5.58167948 +1 -1.78669207 +1
C -3.11589034 +1 -4.54627963 +1 1.55641231 +1
C -3.69400519 +1 -3.65702243 +1 2.46001882 +1
C -2.11567723 +1 -4.10630948 +1 0.69040415 +1
H -3.44604902 +1 -5.58406707 +1 1.52533368 +1
H -4.48267600 +1 -3.99300825 +1 3.13561415 +1
H -1.66835901 +1 -4.79751205 +1 -0.02238364 +1
C -3.26695183 +1 -2.33130323 +1 2.50035203 +1
C -1.69208862 +1 -2.77812846 +1 0.72807398 +1
C -2.26922431 +1 -1.88925118 +1 1.63322484 +1
H -3.71286709 +1 -1.64041910 +1 3.21550435 +1
H -0.90821397 +1 -2.44100601 +1 0.05026239 +1
H -1.94248861 +1 -0.85082330 +1 1.66512253 +1
C 1.43609733 +1 0.22888521 +1 1.55738428 +1
C 2.01350396 +1 1.11800772 +1 2.46241122 +1
C 0.43696811 +1 0.66858672 +1 0.69070166 +1
H 1.76690988 +1 -0.80873342 +1 1.52527035 +1
H 2.80123398 +1 0.78411794 +1 3.13911448 +1
C 1.58713832 +1 2.44455827 +1 2.50206731 +1
C 0.01400637 +1 1.99667993 +1 0.72785749 +1
C 0.59015077 +1 2.88585945 +1 1.63404677 +1
H 2.03333857 +1 3.13462502 +1 3.21796116 +1
H -0.76925889 +1 2.33402651 +1 0.04955334 +1
H 0.26207977 +1 3.92365366 +1 1.66601899 +1
Tv -0.02653911 +1 9.45897825 +1 0.00433608 +1
Tv -0.00849075 +1 0.02263579 +1 6.76585650 +1
Tv 7.05837272 +1 0.14370471 +1 0.02519281 +1