SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 09:19:08 2021
No. of days remaining = 363
Empirical Formula: C40 H32 = 72 atoms
MERS=(1,2,1) Z=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Naphthalene (NAPHTA32)
h=18.8 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 79.16323 KCAL/MOL = 331.21897 KJ/MOL
H.o.F. per unit cell = 19.79081 KCAL, for 4 unit cells, unit cell = C10 H8
TOTAL ENERGY = -5343.84816 EV
ELECTRONIC ENERGY = -21501034.76032 EV
CORE-CORE REPULSION = 21495690.91216 EV
VOLUME OF UNIT CELL = 328.695 CUBIC ANGSTROMS
DENSITY = 1.295 GRAMS/CC
A = 8.510 ANGSTROMS
B = 4.937 ANGSTROMS
C = 8.956 ANGSTROMS
ALPHA = 89.008 DEGREES
BETA = 119.022 DEGREES
GAMMA = 92.659 DEGREES
VOLUME OF CLUSTER = 657.39024 ANGSTROMS**3 = 395.889 CM**3/MOLE
GRADIENT NORM = 9.95684 = 1.17342 PER ATOM
NO. OF FILLED LEVELS = 96
IONIZATION POTENTIAL = 9.430605 EV
HOMO LUMO ENERGIES (EV) = -9.431 -1.284
MOLECULAR WEIGHT = 512.6928
Pressure required to constrain translation vectors
Tv( 73) Pressure: 0.16 GPa
Tv( 74) Pressure: 0.34 GPa
Tv( 75) Pressure: -0.21 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 2 MINUTES AND 37.164 SECONDS
COMPUTATION TIME = 2 MINUTES AND 36.253 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) Z=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Naphthalene (NAPHTA32)
h=18.8 hr=crc
C 0.36535667 +1 -0.59797653 +1 -0.18461743 +1
C 1.72920484 +1 -0.50070669 +1 -0.28498834 +1
C 2.36859072 +1 0.76779233 +1 -0.21364431 +1
C 3.78039078 +1 0.89823237 +1 -0.31563737 +1
C -0.42397790 +1 0.56703572 +1 -0.00870302 +1
H -0.12992288 +1 -1.56783245 +1 -0.24022586 +1
H 2.34916556 +1 -1.38781088 +1 -0.41830796 +1
H 4.38093529 +1 -0.00494835 +1 -0.43409209 +1
H -1.50747284 +1 0.47281477 +1 0.06428563 +1
C 3.58438241 +1 3.29695458 +1 -0.08890649 +1
C 2.22175962 +1 3.19786686 +1 0.02396686 +1
C 1.58344753 +1 1.92894712 +1 -0.04014484 +1
C 0.17125039 +1 1.79942676 +1 0.06322324 +1
C 4.37474487 +1 2.13189992 +1 -0.25841464 +1
H 4.07704013 +1 4.26925260 +1 -0.04622389 +1
H 1.60074334 +1 4.08397136 +1 0.15829923 +1
H -0.42845163 +1 2.70229278 +1 0.19182008 +1
H 5.45771707 +1 2.22704566 +1 -0.33923814 +1
C -0.11401674 +1 5.03646537 +1 3.10176612 +1
C -0.63864795 +1 3.95341834 +1 3.75734359 +1
C -1.68594301 +1 3.19157055 +1 3.17021299 +1
C -2.24446465 +1 2.06106790 +1 3.82785158 +1
C -0.60984542 +1 5.40953488 +1 1.82719562 +1
H 0.68940287 +1 5.62263382 +1 3.54934726 +1
H -0.26356291 +1 3.65289095 +1 4.73661527 +1
H -1.84259639 +1 1.77379726 +1 4.80113694 +1
H -0.17159215 +1 6.26866001 +1 1.32133975 +1
C -3.76141389 +1 1.72513296 +1 1.97539281 +1
C -3.23434931 +1 2.80529783 +1 1.31674826 +1
C -2.18705872 +1 3.56810498 +1 1.90404283 +1
C -1.62618412 +1 4.69705259 +1 1.24541752 +1
C -3.26240041 +1 1.34961791 +1 3.24849162 +1
H -4.56676202 +1 1.13974189 +1 1.53015805 +1
H -3.60531948 +1 3.10189758 +1 0.33482710 +1
H -2.02366058 +1 4.98194367 +1 0.27002571 +1
H -3.69705616 +1 0.48750569 +1 3.75315125 +1
C 3.48840847 +1 -3.68105150 +1 2.12245465 +1
C 4.84662817 +1 -3.56328478 +1 1.97932265 +1
C 5.47759578 +1 -2.29440255 +1 2.09682732 +1
C 6.88354595 +1 -2.14530676 +1 1.95133099 +1
C 2.69564776 +1 -2.53598101 +1 2.38745724 +1
H 2.99955480 +1 -4.65206006 +1 2.03592993 +1
H 5.47054513 +1 -4.43452605 +1 1.77995738 +1
H 7.48396859 +1 -3.03273840 +1 1.74693866 +1
H 1.61616754 +1 -2.64591298 +1 2.49193648 +1
C 6.68195885 +1 0.22927888 +1 2.35311529 +1
C 5.32329608 +1 0.11348135 +1 2.49653255 +1
C 4.69067310 +1 -1.15388829 +1 2.36887468 +1
C 3.28362395 +1 -1.30361503 +1 2.50710435 +1
C 7.47285109 +1 -0.91437391 +1 2.07718058 +1
H 7.17155187 +1 1.19920137 +1 2.44869371 +1
H 4.70102645 +1 0.98450329 +1 2.70511454 +1
H 2.68075134 +1 -0.41505594 +1 2.70182315 +1
H 8.55213245 +1 -0.80549532 +1 1.97239746 +1
C 2.92078108 +1 2.10143146 +1 5.39116354 +1
C 2.38977638 +1 1.03051038 +1 6.06174534 +1
C 1.37664410 +1 0.23259271 +1 5.46200519 +1
C 0.80701686 +1 -0.88177635 +1 6.13730006 +1
C 2.46742801 +1 2.42457277 +1 4.08740128 +1
H 3.69661855 +1 2.71773111 +1 5.84742276 +1
H 2.73297566 +1 0.76642858 +1 7.06263685 +1
H 1.17143349 +1 -1.12873963 +1 7.13579480 +1
H 2.90767999 +1 3.27724425 +1 3.57239821 +1
C -0.62453518 +1 -1.30981597 +1 4.23768662 +1
C -0.08867827 +1 -0.24404352 +1 3.56322474 +1
C 0.92049910 +1 0.55750093 +1 4.16500182 +1
C 1.48794115 +1 1.67403695 +1 3.49080458 +1
C -0.17613870 +1 -1.62943229 +1 5.54388344 +1
H -1.40163452 +1 -1.92527554 +1 3.78205816 +1
H -0.42362113 +1 0.01296899 +1 2.55747523 +1
H 1.12363419 +1 1.92076239 +1 2.49141405 +1
H -0.62197467 +1 -2.47672875 +1 6.06319169 +1
Tv -6.57169388 +1 -5.11046730 +1 1.76422229 +1
Tv 6.41572926 +1 -5.87385006 +1 4.67368155 +1
Tv 4.58857442 +1 -1.28312595 +1 -7.58400037 +1