SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 09:08:00 2021
No. of days remaining = 364
Empirical Formula: C48 H48 O16 = 112 atoms
MERS=(2,1,1) Z=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Alpha resorcinol
h=-88.6 hr=nist
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -764.57828 KCAL/MOL = -3198.99552 KJ/MOL
H.o.F. per unit cell = -95.57228 KCAL, for 8 unit cells, unit cell = C6 H6 O2
TOTAL ENERGY = -11269.65259 EV
ELECTRONIC ENERGY = -31825973.36515 EV
CORE-CORE REPULSION = 31814703.71256 EV
VOLUME OF UNIT CELL = 504.693 CUBIC ANGSTROMS
DENSITY = 1.449 GRAMS/CC
A = 5.354 ANGSTROMS
B = 9.178 ANGSTROMS
C = 10.270 ANGSTROMS
ALPHA = 90.022 DEGREES
BETA = 89.783 DEGREES
GAMMA = 90.521 DEGREES
VOLUME OF CLUSTER = 1009.38573 ANGSTROMS**3 = 607.866 CM**3/MOLE
GRADIENT NORM = 7.71305 = 0.72881 PER ATOM
NO. OF FILLED LEVELS = 168
IONIZATION POTENTIAL = 9.734703 EV
HOMO LUMO ENERGIES (EV) = -9.735 -0.495
MOLECULAR WEIGHT = 880.8976
Pressure required to constrain translation vectors
Tv( 113) Pressure: 0.29 GPa
Tv( 114) Pressure: -0.16 GPa
Tv( 115) Pressure: 0.17 GPa
SCF CALCULATIONS = 33
WALL-CLOCK TIME = 5 MINUTES AND 21.750 SECONDS
COMPUTATION TIME = 5 MINUTES AND 15.454 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) Z=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Alpha resorcinol
h=-88.6 hr=nist
O -0.32073046 +1 -0.48806585 +1 -0.37531260 +1
C -3.63205885 +1 1.67832889 +1 0.80420850 +1
C -3.11187020 +1 0.71038199 +1 1.65833354 +1
C -1.98417630 +1 -0.03140865 +1 1.30700038 +1
C -1.38674377 +1 0.22116365 +1 0.07162028 +1
C -1.85345371 +1 1.19360284 +1 -0.81386695 +1
C -2.99581904 +1 1.89138672 +1 -0.42211600 +1
H -4.22800252 +1 3.35154909 +1 -0.98224593 +1
H 0.12028069 +1 -1.06199044 +1 0.32388115 +1
H -4.51661395 +1 2.24275473 +1 1.08186213 +1
H -3.60247284 +1 0.52451075 +1 2.62075052 +1
H -1.59311024 +1 -0.79406827 +1 1.97538054 +1
H -1.36392776 +1 1.37684784 +1 -1.76548451 +1
O -3.48048390 +1 2.76880115 +1 -1.33016097 +1
C -3.85976213 +1 -2.29677365 +1 3.45453389 +1
C -4.40304093 +1 -1.33793744 +1 4.30500058 +1
C -5.54507515 +1 -0.62150098 +1 3.94794406 +1
C -6.13896210 +1 -0.89595078 +1 2.71534870 +1
C -5.65349706 +1 -1.86614903 +1 1.83733536 +1
C -4.49486396 +1 -2.53462792 +1 2.23269116 +1
H -3.25566468 +1 -3.99749939 +1 1.68954107 +1
H -7.65717504 +1 0.37530807 +1 2.95608664 +1
H -2.95889275 +1 -2.83495653 +1 3.73184600 +1
H -3.92013487 +1 -1.14106748 +1 5.26905356 +1
H -5.95225891 +1 0.13849732 +1 4.60980156 +1
H -6.14043248 +1 -2.06948054 +1 0.88837208 +1
O -3.98963288 +1 -3.40558867 +1 1.32885459 +1
O -7.22359644 +1 -0.21659575 +1 2.26811104 +1
C 1.48255003 +1 -6.98434201 +1 0.90253045 +1
C 2.00543644 +1 -6.00575165 +1 1.74322883 +1
C 3.13742817 +1 -5.27501690 +1 1.38294640 +1
C 3.73727441 +1 -5.55147031 +1 0.15387757 +1
C 3.27158321 +1 -6.53921167 +1 -0.71496440 +1
C 2.12298271 +1 -7.22259046 +1 -0.31681243 +1
H 0.86761475 +1 -8.66681004 +1 -0.87240154 +1
H 5.24500522 +1 -4.26473148 +1 0.38431979 +1
H 0.59242428 +1 -7.53680850 +1 1.18503791 +1
H 1.51234973 +1 -5.80159011 +1 2.70061728 +1
H 3.53034599 +1 -4.50213978 +1 2.03848956 +1
H 3.76472847 +1 -6.74313695 +1 -1.66055510 +1
O 1.63427010 +1 -8.10701714 +1 -1.21527692 +1
O 4.80442039 +1 -4.85206044 +1 -0.30426984 +1
C 1.21607539 +1 -2.97056325 +1 3.51083227 +1
C 0.65458743 +1 -3.92696127 +1 4.35134392 +1
C -0.47810957 +1 -4.64420997 +1 3.96896011 +1
C -1.03397235 +1 -4.38406883 +1 2.71599730 +1
C -0.52252063 +1 -3.42467792 +1 1.84053830 +1
C 0.61847086 +1 -2.74513822 +1 2.26775737 +1
H 1.88029999 +1 -1.29067003 +1 1.76503301 +1
H -2.57046702 +1 -5.63088601 +1 2.94928103 +1
H 2.10271115 +1 -2.42177948 +1 3.81190318 +1
H 1.11491386 +1 -4.12037649 +1 5.32698931 +1
H -0.90985387 +1 -5.39382368 +1 4.62731062 +1
H -0.97902509 +1 -3.23646040 +1 0.87320792 +1
O 1.14760489 +1 -1.86951489 +1 1.38203377 +1
O -2.10928981 +1 -5.06942736 +1 2.25292376 +1
O -0.19849931 +1 -0.55220174 +1 -5.72525625 +1
C -3.55237109 +1 1.55093110 +1 -4.55092490 +1
C -3.01763729 +1 0.58961712 +1 -3.69769703 +1
C -1.87542634 +1 -0.12985470 +1 -4.04800092 +1
C -1.27722986 +1 0.13954192 +1 -5.27957726 +1
C -1.75479555 +1 1.11084392 +1 -6.16041514 +1
C -2.91139434 +1 1.78639470 +1 -5.77063626 +1
H -4.14140656 +1 3.25408966 +1 -6.31796231 +1
H 0.24261161 +1 -1.12531208 +1 -5.02313180 +1
H -4.45248576 +1 2.09290155 +1 -4.27812879 +1
H -3.50757440 +1 0.39165871 +1 -2.73724054 +1
H -1.47221481 +1 -0.88904371 +1 -3.38257783 +1
H -1.26372672 +1 1.31072351 +1 -7.10791842 +1
O -3.40622526 +1 2.66170814 +1 -6.67681506 +1
C -3.77543475 +1 -2.38252765 +1 -1.85506675 +1
C -4.32630187 +1 -1.42686794 +1 -1.00552288 +1
C -5.46218103 +1 -0.70401642 +1 -1.37056844 +1
C -6.03748858 +1 -0.96392372 +1 -2.61491555 +1
C -5.54085455 +1 -1.92663022 +1 -3.49459743 +1
C -4.39199764 +1 -2.60538215 +1 -3.08940813 +1
H -3.14198604 +1 -4.05617189 +1 -3.64128142 +1
H -7.56675761 +1 0.29482996 +1 -2.38615380 +1
H -2.88223437 +1 -2.92777932 +1 -1.56754241 +1
H -3.85300572 +1 -1.23446579 +1 -0.03557020 +1
H -5.87489503 +1 0.05101764 +1 -0.70617723 +1
H -6.01120651 +1 -2.11663145 +1 -4.45425878 +1
O -3.88226049 +1 -3.46884033 +1 -3.99773440 +1
O -7.10921430 +1 -0.27450416 +1 -3.07991999 +1
C 1.57890292 +1 -7.00875228 +1 -4.44520605 +1
C 2.10377919 +1 -6.02686222 +1 -3.60943815 +1
C 3.23810940 +1 -5.30071851 +1 -3.97216400 +1
C 3.84424476 +1 -5.59076844 +1 -5.19495625 +1
C 3.37554031 +1 -6.58122802 +1 -6.05908446 +1
C 2.21949896 +1 -7.25335431 +1 -5.66316054 +1
H 0.96328323 +1 -8.69738391 +1 -6.21813363 +1
H 5.36396631 +1 -4.32131730 +1 -4.96092525 +1
H 0.68738487 +1 -7.55836193 +1 -4.16066109 +1
H 1.61017059 +1 -5.81690784 +1 -2.65358428 +1
H 3.62884048 +1 -4.52119390 +1 -3.32280775 +1
H 3.87145885 +1 -6.79585492 +1 -7.00077422 +1
O 1.72254370 +1 -8.12984256 +1 -6.56556728 +1
O 4.92243707 +1 -4.90555049 +1 -5.65234134 +1
C 1.32566940 +1 -3.02438358 +1 -1.81838994 +1
C 0.76180994 +1 -3.98064298 +1 -0.97898816 +1
C -0.37032968 +1 -4.69956377 +1 -1.36192136 +1
C -0.92346499 +1 -4.44099346 +1 -2.61633035 +1
C -0.41147299 +1 -3.47932268 +1 -3.48871372 +1
C 0.72943489 +1 -2.79971754 +1 -3.06237994 +1
H 1.99349339 +1 -1.34982567 +1 -3.57553889 +1
H -2.46751237 +1 -5.67903899 +1 -2.39503590 +1
H 2.21432489 +1 -2.47890518 +1 -1.51647010 +1
H 1.22174816 +1 -4.17551297 +1 -0.00339076 +1
H -0.79961870 +1 -5.44990567 +1 -0.70253282 +1
H -0.86804266 +1 -3.29133986 +1 -4.45576290 +1
O 1.25839808 +1 -1.92953762 +1 -3.95367119 +1
O -1.99140992 +1 -5.13006022 +1 -3.09313428 +1
Tv 0.14786743 +1 -0.12954514 +1 -10.70676007 +1
Tv 0.03714431 +1 9.17814780 +1 -0.02706423 +1
Tv 10.26975801 +1 -0.04519571 +1 0.10354621 +1