SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 13:18:48 2021
No. of days remaining = 365
Empirical Formula: C56 H40 = 96 atoms
MERS=(1,2,1) CCDC Z=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Phenanthrene (PHENAN08)
h=26.2 hr=NIST
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 114.50205 KCAL/MOL = 479.07658 KJ/MOL
H.o.F. per unit cell = 28.62551 KCAL, for 4 unit cells, unit cell = C14 H10
TOTAL ENERGY = -7417.21594 EV
ELECTRONIC ENERGY = -23982000.39183 EV
CORE-CORE REPULSION = 23974583.17589 EV
VOLUME OF UNIT CELL = 430.833 CUBIC ANGSTROMS
DENSITY = 1.374 GRAMS/CC
A = 8.985 ANGSTROMS
B = 5.169 ANGSTROMS
C = 9.302 ANGSTROMS
ALPHA = 89.769 DEGREES
BETA = 85.791 DEGREES
GAMMA = 90.071 DEGREES
VOLUME OF CLUSTER = 861.66628 ANGSTROMS**3 = 518.907 CM**3/MOLE
GRADIENT NORM = 11.95229 = 1.21988 PER ATOM
NO. OF FILLED LEVELS = 132
IONIZATION POTENTIAL = 9.429937 EV
HOMO LUMO ENERGIES (EV) = -9.430 -1.438
MOLECULAR WEIGHT = 712.9320
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.30 GPa
Tv( 98) Pressure: 0.33 GPa
Tv( 99) Pressure: 0.41 GPa
SCF CALCULATIONS = 23
WALL-CLOCK TIME = 3 MINUTES AND 0.656 SECONDS
COMPUTATION TIME = 2 MINUTES AND 58.494 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) CCDC Z=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Phenanthrene (PHENAN08)
h=26.2 hr=NIST
C -0.75809596 +1 0.53473253 +1 -0.20656963 +1
C -1.39461906 +1 1.62080204 +1 -6.58949375 +1
C -1.98951474 +1 0.64115333 +1 -5.77473894 +1
C -1.70000346 +1 0.58792732 +1 -4.42815177 +1
C -1.04911609 +1 0.52300384 +1 -1.55469855 +1
C 0.08093984 +1 1.52892738 +1 0.32708062 +1
C 0.61896346 +1 2.49062922 +1 -0.50181779 +1
C 0.90285483 +1 3.48805463 +1 -2.74566351 +1
C 0.63276685 +1 3.49450863 +1 -4.07423029 +1
C -0.24119617 +1 2.51205654 +1 -4.65466105 +1
C -0.82038666 +1 1.52102046 +1 -3.83700745 +1
C -0.51481680 +1 1.49956677 +1 -2.42355328 +1
C 0.33306023 +1 2.48787581 +1 -1.88438027 +1
H -0.06893109 +1 3.31099208 +1 -6.65562456 +1
H -1.62141667 +1 1.63970172 +1 -7.65511485 +1
H -2.68861035 +1 -0.07658082 +1 -6.20783495 +1
H -2.16117013 +1 -0.18810352 +1 -3.81296995 +1
H -1.70149284 +1 -0.25730544 +1 -1.95467701 +1
H -1.17806687 +1 -0.22710771 +1 0.44845813 +1
H 0.29454447 +1 1.53073442 +1 1.39470026 +1
H 1.26904884 +1 3.26618978 +1 -0.10058894 +1
H 1.55658031 +1 4.24250105 +1 -2.30025281 +1
H 1.06326455 +1 4.25076470 +1 -4.73246999 +1
C -0.53192383 +1 2.54395025 +1 -6.03606832 +1
C 4.55729228 +1 -0.20371898 +1 -0.07071024 +1
C 5.29187054 +1 -1.24609330 +1 0.45345951 +1
C 5.75920379 +1 -2.26947848 +1 -0.38942185 +1
C 5.46988680 +1 -2.24637162 +1 -1.73738115 +1
C 4.76394329 +1 -2.17794019 +1 -4.59923663 +1
C 4.44794994 +1 -2.10263212 +1 -5.93940421 +1
C 3.73123725 +1 -1.00062555 +1 -6.43817596 +1
C 3.33227355 +1 0.00360182 +1 -5.58265757 +1
C 3.21027230 +1 0.97856302 +1 -3.31826506 +1
C 3.49946649 +1 0.92892435 +1 -1.99543736 +1
C 4.25558056 +1 -0.16527791 +1 -1.44934197 +1
C 4.70251693 +1 -1.20018729 +1 -2.29530637 +1
C 4.37459760 +1 -1.15795801 +1 -3.70288800 +1
C 3.64262836 +1 -0.06446825 +1 -4.20727071 +1
H 4.20724353 +1 0.60482569 +1 0.56915505 +1
H 5.52275299 +1 -1.28577597 +1 1.51792936 +1
H 6.36157977 +1 -3.07982178 +1 0.02315921 +1
H 5.83981547 +1 -3.04864967 +1 -2.37934563 +1
H 5.31920742 +1 -3.04241962 +1 -4.22836984 +1
H 4.75029938 +1 -2.89879755 +1 -6.61809942 +1
H 3.49816742 +1 -0.94964453 +1 -7.50018815 +1
H 2.77619705 +1 0.86410163 +1 -5.95170244 +1
H 2.63862160 +1 1.80976552 +1 -3.74051060 +1
H 3.17382693 +1 1.71903562 +1 -1.31594824 +1
C -0.25675238 +1 6.04005866 +1 -0.11814057 +1
C -1.14962903 +1 6.78029857 +1 -6.52510423 +1
C -1.72312769 +1 5.85707148 +1 -5.63340976 +1
C -1.39823449 +1 5.88651782 +1 -4.29366634 +1
C -0.62220321 +1 5.96427623 +1 -1.44614438 +1
C 0.62191947 +1 7.04710883 +1 0.32116142 +1
C 1.12815524 +1 7.95600531 +1 -0.58291605 +1
C 1.32142873 +1 8.82009284 +1 -2.88668724 +1
C 0.99722476 +1 8.75993816 +1 -4.20190530 +1
C 0.07915254 +1 7.76738478 +1 -4.68780907 +1
C -0.48562343 +1 6.83882998 +1 -3.79036064 +1
C -0.12083275 +1 6.88680518 +1 -2.39083535 +1
C 0.77107238 +1 7.88319699 +1 -1.94680241 +1
H 0.18220283 +1 8.45330503 +1 -6.73486874 +1
H -1.41402118 +1 6.73961461 +1 -7.58081295 +1
H -2.43124663 +1 5.11579669 +1 -6.00405795 +1
H -1.84991188 +1 5.15966898 +1 -3.61524555 +1
H -1.30295902 +1 5.17422994 +1 -1.77287252 +1
H -0.64743016 +1 5.31964434 +1 0.59829613 +1
H 0.89584115 +1 7.10227751 +1 1.37398234 +1
H 1.80832637 +1 8.74486622 +1 -0.26214049 +1
H 2.01051153 +1 9.58194137 +1 -2.51202812 +1
H 1.41890477 +1 9.46851467 +1 -4.91697247 +1
C -0.26266952 +1 7.72623183 +1 -6.05681372 +1
C 4.85452424 +1 4.86707291 +1 -0.07570832 +1
C 5.69290956 +1 3.88198800 +1 0.40224428 +1
C 6.20170412 +1 2.91257448 +1 -0.47856990 +1
C 5.85911295 +1 2.93395630 +1 -1.81439814 +1
C 5.07620059 +1 3.01708987 +1 -4.66139729 +1
C 4.72762228 +1 3.10744177 +1 -5.99311735 +1
C 3.91949087 +1 4.16615770 +1 -6.44396478 +1
C 3.46186870 +1 5.10981877 +1 -5.54941864 +1
C 3.32867858 +1 6.01448281 +1 -3.25504203 +1
C 3.65452554 +1 5.95388699 +1 -1.94178568 +1
C 4.50597795 +1 4.90892274 +1 -1.44355346 +1
C 5.00358899 +1 3.93209146 +1 -2.32933357 +1
C 4.63674488 +1 3.98245405 +1 -3.72797696 +1
C 3.81033218 +1 5.02891136 +1 -4.18353736 +1
H 4.45471761 +1 5.62643854 +1 0.59489729 +1
H 5.96810528 +1 3.84460731 +1 1.45638107 +1
H 6.87373340 +1 2.14020400 +1 -0.10146425 +1
H 6.25479549 +1 2.16432266 +1 -2.48036891 +1
H 5.69829767 +1 2.18327724 +1 -4.32246150 +1
H 5.07594170 +1 2.35518481 +1 -6.70020632 +1
H 3.66332205 +1 4.23301442 +1 -7.50059585 +1
H 2.82922440 +1 5.93309008 +1 -5.88029038 +1
H 2.69420623 +1 6.81564065 +1 -3.64111526 +1
H 3.29173702 +1 6.70354963 +1 -1.23671278 +1
Tv 1.28106920 +1 -0.02870649 +1 -8.89349039 +1
Tv 0.49393898 +1 10.32576340 +1 0.05067445 +1
Tv 9.27007886 +1 -0.40903711 +1 0.64685419 +1