SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 09:28:57 2021
No. of days remaining = 364
Empirical Formula: C48 H48 O16 = 112 atoms
MERS=(1,2,1) Z=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
beta Resorcinol (Ref)
h=-88.6 hr=nist
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -775.82301 KCAL/MOL = -3246.04346 KJ/MOL
H.o.F. per unit cell = -96.97788 KCAL, for 8 unit cells, unit cell = C6 H6 O2
TOTAL ENERGY = -11269.49901 EV
ELECTRONIC ENERGY = -38731411.63052 EV
CORE-CORE REPULSION = 38720142.13150 EV
VOLUME OF UNIT CELL = 477.374 CUBIC ANGSTROMS
DENSITY = 1.532 GRAMS/CC
A = 8.067 ANGSTROMS
B = 4.881 ANGSTROMS
C = 12.125 ANGSTROMS
ALPHA = 90.286 DEGREES
BETA = 89.205 DEGREES
GAMMA = 89.856 DEGREES
VOLUME OF CLUSTER = 954.74890 ANGSTROMS**3 = 574.963 CM**3/MOLE
GRADIENT NORM = 14.86011 = 1.40415 PER ATOM
NO. OF FILLED LEVELS = 168
IONIZATION POTENTIAL = 9.691624 EV
HOMO LUMO ENERGIES (EV) = -9.692 -0.541
MOLECULAR WEIGHT = 880.8976
Pressure required to constrain translation vectors
Tv( 113) Pressure: 0.32 GPa
Tv( 114) Pressure: 0.39 GPa
Tv( 115) Pressure: 0.43 GPa
SCF CALCULATIONS = 32
WALL-CLOCK TIME = 6 MINUTES AND 2.961 SECONDS
COMPUTATION TIME = 5 MINUTES AND 55.847 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) Z=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
beta Resorcinol (Ref)
h=-88.6 hr=nist
O 0.49867055 +1 -0.27356963 +1 -0.06737774 +1
C -5.51127478 +1 -3.83679160 +1 2.40243986 +1
C -5.78633524 +1 -2.47009300 +1 2.46997630 +1
C -5.12941273 +1 -1.56427053 +1 1.64433966 +1
C -4.16970728 +1 -2.05399312 +1 0.75107211 +1
C -3.88785977 +1 -3.40942653 +1 0.62052199 +1
C -4.57118135 +1 -4.27720649 +1 1.47246571 +1
H -6.01656727 +1 -4.53988630 +1 3.06227019 +1
H -6.52797146 +1 -2.10675139 +1 3.18606402 +1
H -5.34919549 +1 -0.49885825 +1 1.68382019 +1
H -3.18501407 +1 -3.79324868 +1 -0.10909424 +1
O -4.23133081 +1 -5.58768994 +1 1.34935310 +1
O -3.52453285 +1 -1.12120824 +1 0.01064903 +1
H -4.89282682 +1 -6.20445676 +1 1.79939462 +1
H -2.72866700 +1 -1.47533314 +1 -0.50044897 +1
C 0.05865055 +1 -3.63800180 +1 -0.15164701 +1
C 0.41639190 +1 -4.91317537 +1 4.84215182 +1
C -0.27799964 +1 -5.85062931 +1 4.08535844 +1
C -1.27483929 +1 -5.39649670 +1 3.21383168 +1
C -1.55720115 +1 -4.04584870 +1 3.03791315 +1
C -0.92904926 +1 -3.23494438 +1 -1.04876681 +1
H 0.59587555 +1 -2.91076118 +1 0.45458116 +1
H 1.18827791 +1 -5.24857807 +1 5.53895935 +1
H -0.06050115 +1 -6.91440904 +1 4.16441094 +1
H -2.28969552 +1 -3.69164632 +1 2.32178005 +1
O -1.27547336 +1 -1.92992122 +1 -1.20821625 +1
O -1.95809212 +1 -6.35909527 +1 2.54726263 +1
H -0.60320323 +1 -1.29469632 +1 -0.80112050 +1
H -2.76919871 +1 -6.02067055 +1 2.05154555 +1
C -1.67581187 +1 2.37660193 +1 2.23918224 +1
C -1.86557211 +1 0.99696369 +1 2.33329827 +1
C -1.13772131 +1 0.11652341 +1 1.54116864 +1
C -0.20004473 +1 0.64418875 +1 0.64458403 +1
C 0.00089324 +1 2.01176840 +1 0.49093437 +1
C -0.74597038 +1 2.85421876 +1 1.31760559 +1
H -2.23621794 +1 3.06125233 +1 2.87399687 +1
H -2.59710101 +1 0.60283041 +1 3.04270775 +1
H -1.28422905 +1 -0.96011787 +1 1.60979699 +1
H 0.69062958 +1 2.42416864 +1 -0.23583844 +1
O -0.47711276 +1 4.17922186 +1 1.18366662 +1
H -1.16589159 +1 4.77155098 +1 1.62423020 +1
H 1.26776916 +1 0.09678450 +1 -0.60119718 +1
C 3.93821324 +1 2.31354241 +1 -0.28299801 +1
C 4.11937692 +1 3.69327345 +1 -0.17779056 +1
C 3.36852797 +1 4.57658135 +1 -0.94579453 +1
C 2.41286889 +1 4.05086224 +1 -1.82319043 +1
C 2.21660966 +1 2.68400108 +1 -1.98551251 +1
C 2.99127698 +1 1.83931389 +1 -1.18865169 +1
H 4.51806867 +1 1.62539438 +1 0.33032949 +1
H 4.86220186 +1 4.08347377 +1 0.52229498 +1
H 3.51548379 +1 5.65309516 +1 -0.87639273 +1
H 1.50879574 +1 2.27663759 +1 -2.69739503 +1
O 2.72831485 +1 0.51545259 +1 -1.33365106 +1
O 1.77732234 +1 5.04263656 +1 2.35925095 +1
H 3.41623156 +1 -0.07742398 +1 -0.89019798 +1
H 0.99158730 +1 4.65831942 +1 1.85759289 +1
O 0.41718876 +1 -0.36295626 +1 -4.93817221 +1
C -5.60286864 +1 -3.92182658 +1 -2.48368291 +1
C -5.88088498 +1 -2.55606112 +1 -2.41653291 +1
C -5.21935985 +1 -1.64779826 +1 -3.23599218 +1
C -4.25133717 +1 -2.13425853 +1 -4.12201864 +1
C -3.96297042 +1 -3.48902535 +1 -4.24919982 +1
C -4.65379819 +1 -4.35937303 +1 -3.40600922 +1
H -6.11265111 +1 -4.62728207 +1 -1.82978323 +1
H -6.62914671 +1 -2.19561095 +1 -1.70611681 +1
H -5.44311002 +1 -0.58326907 +1 -3.19509831 +1
H -3.25087166 +1 -3.86956239 +1 -4.97194037 +1
O -4.31637468 +1 -5.67051620 +1 -3.52820626 +1
O -3.60657146 +1 -1.20162642 +1 -4.86357344 +1
H -4.97897971 +1 -6.28422270 +1 -3.07403841 +1
H -2.80492638 +1 -1.55497595 +1 -5.36545836 +1
C -0.03294266 +1 -3.71605161 +1 -5.02378994 +1
C 0.33871773 +1 -5.00126548 +1 -0.04493668 +1
C -0.35889652 +1 -5.94006352 +1 -0.79708752 +1
C -1.36503677 +1 -5.48769203 +1 -1.65859189 +1
C -1.65491741 +1 -4.13762436 +1 -1.82702160 +1
C -1.01283538 +1 -3.31283183 +1 -5.92951745 +1
H 0.50170608 +1 -2.98789528 +1 -4.41555735 +1
H 1.11771724 +1 -5.33547420 +1 0.64474503 +1
H -0.13642069 +1 -7.00278406 +1 -0.72164048 +1
H -2.39718379 +1 -3.78399838 +1 -2.53266024 +1
O -1.36054165 +1 -2.00795533 +1 -6.08691763 +1
O -2.04533115 +1 -6.44957881 +1 -2.32996334 +1
H -0.68560460 +1 -1.37273827 +1 -5.68341229 +1
H -2.85915869 +1 -6.11139332 +1 -2.82054685 +1
C -1.76695472 +1 2.28753755 +1 -2.63904415 +1
C -1.95946420 +1 0.90823480 +1 -2.54579742 +1
C -1.22873767 +1 0.02595442 +1 -3.33385620 +1
C -0.28323599 +1 0.55207251 +1 -4.22311305 +1
C -0.07669860 +1 1.91943301 +1 -4.37269092 +1
C -0.82970910 +1 2.76396052 +1 -3.55403627 +1
H -2.33138036 +1 2.97192422 +1 -2.00740945 +1
H -2.69573241 +1 0.51646912 +1 -1.83962851 +1
H -1.38055406 +1 -1.05009390 +1 -3.26571765 +1
H 0.62224776 +1 2.32879994 +1 -5.09258676 +1
O -0.56205959 +1 4.08914316 +1 -3.69218117 +1
H -1.24995451 +1 4.68049882 +1 -3.24777597 +1
H 1.19161645 +1 0.00877381 +1 -5.46097796 +1
C 3.88215845 +1 2.22704422 +1 -5.19035914 +1
C 4.06722101 +1 3.60662001 +1 -5.08864188 +1
C 3.30125634 +1 4.48997709 +1 -5.84166191 +1
C 2.33099979 +1 3.96500234 +1 -6.70396817 +1
C 2.12682503 +1 2.59812948 +1 -6.85773398 +1
C 2.91352638 +1 1.75296886 +1 -6.07321639 +1
H 4.47724469 +1 1.53961161 +1 -4.59109245 +1
H 4.82623184 +1 3.99689034 +1 -4.40581437 +1
H 3.44900777 +1 5.56634985 +1 -5.77164944 +1
H 1.40540414 +1 2.19110525 +1 -7.55647750 +1
O 2.64352964 +1 0.42944212 +1 -6.21055188 +1
O 1.68996448 +1 4.96258523 +1 -2.51957572 +1
H 3.33532036 +1 -0.16330759 +1 -5.77186102 +1
H 0.90189714 +1 4.57938100 +1 -3.01745401 +1
Tv -8.06583978 +1 -0.09051427 +1 0.12442602 +1
Tv -0.17326791 +1 -0.16673402 +1 -9.75878553 +1
Tv -0.30644753 +1 12.12030328 +1 -0.14109130 +1