SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 13:22:23 2021
No. of days remaining = 365
Empirical Formula: C48 H48 O24 = 120 atoms
MERS=(1,1,2) Z=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Phloroglucinol (PHGLOL)
h=-139.7 hr=nist
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1217.30861 KCAL/MOL = -5093.21922 KJ/MOL
H.o.F. per unit cell = -152.16358 KCAL, for 8 unit cells, unit cell = C6 H6 O3
TOTAL ENERGY = -13633.92999 EV
ELECTRONIC ENERGY = -50574569.15756 EV
CORE-CORE REPULSION = 50560935.22757 EV
VOLUME OF UNIT CELL = 481.739 CUBIC ANGSTROMS
DENSITY = 1.739 GRAMS/CC
A = 11.138 ANGSTROMS
B = 9.119 ANGSTROMS
C = 4.743 ANGSTROMS
ALPHA = 90.023 DEGREES
BETA = 89.985 DEGREES
GAMMA = 89.999 DEGREES
VOLUME OF CLUSTER = 963.47855 ANGSTROMS**3 = 580.220 CM**3/MOLE
GRADIENT NORM = 20.46236 = 1.86795 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 9.653576 EV
HOMO LUMO ENERGIES (EV) = -9.654 -0.404
MOLECULAR WEIGHT = 1008.8928
Pressure required to constrain translation vectors
Tv( 121) Pressure: 0.95 GPa
Tv( 122) Pressure: 0.37 GPa
Tv( 123) Pressure: 0.41 GPa
SCF CALCULATIONS = 22
WALL-CLOCK TIME = 5 MINUTES AND 1.578 SECONDS
COMPUTATION TIME = 4 MINUTES AND 57.339 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) Z=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Phloroglucinol (PHGLOL)
h=-139.7 hr=nist
O -0.37520517 +1 -0.10189206 +1 -0.28560458 +1
C -1.28778879 +1 3.10493194 +1 -0.14795911 +1
C -0.32094915 +1 3.20597127 +1 -1.15274545 +1
C 0.12119617 +1 4.43038883 +1 -1.66368131 +1
C -0.44020034 +1 5.58155431 +1 -1.10680153 +1
C -1.39777848 +1 5.55119166 +1 -0.08858537 +1
H -1.62388099 +1 2.13495549 +1 0.20469932 +1
H 0.86939933 +1 4.47837820 +1 -2.44457108 +1
H -1.82061726 +1 6.46896737 +1 0.30651649 +1
H -2.78011517 +1 5.00777008 +1 1.93790940 +1
H -0.01638819 +1 1.24525678 +1 -1.21589858 +1
H 0.79332067 +1 6.80363579 +1 -2.05381530 +1
O -2.69479191 +1 4.17070326 +1 1.37903102 +1
O 0.25662048 +1 2.10449704 +1 -1.67056507 +1
O -0.07785763 +1 6.80789186 +1 -1.54066594 +1
C -1.79086631 +1 4.29661857 +1 0.37566484 +1
C 0.53497684 +1 -0.24523681 +1 0.70982121 +1
C 1.06398781 +1 0.93752036 +1 1.22835210 +1
C 2.03480370 +1 0.81487594 +1 2.22662728 +1
C 2.45749758 +1 -0.41914948 +1 2.73239743 +1
C 1.87022607 +1 -1.55987747 +1 2.18096667 +1
C 0.90647014 +1 -1.50820422 +1 1.16993173 +1
H 0.74449810 +1 1.91404891 +1 0.87583718 +1
H 3.21293839 +1 -0.47929759 +1 3.50548488 +1
H 0.46076120 +1 -2.41528481 +1 0.77661797 +1
H -0.48095238 +1 -0.93678196 +1 -0.84373978 +1
H 2.38085193 +1 2.77030808 +1 2.29402883 +1
H 3.08206636 +1 -2.80632819 +1 3.12426130 +1
O 2.63544144 +1 1.90276453 +1 2.74625501 +1
O 2.21061368 +1 -2.79380298 +1 2.61342828 +1
C -0.40474780 +1 -0.13167830 +1 -4.84938331 +1
C -0.93246954 +1 -1.34128230 +1 -4.39561077 +1
C -1.89321642 +1 -1.27782248 +1 -3.38200016 +1
C -2.30524567 +1 -0.07584995 +1 -2.79762542 +1
C -1.72650398 +1 1.09444922 +1 -3.29344385 +1
C -0.77064199 +1 1.10259351 +1 -4.31342934 +1
H -0.62015511 +1 -2.29498106 +1 -4.81013024 +1
H -3.04632598 +1 -0.05847368 +1 -2.00891579 +1
H -0.32985970 +1 2.03286798 +1 -4.65659773 +1
H 0.59676775 +1 0.64804475 +1 -6.36920041 +1
H -2.24452280 +1 -3.22941694 +1 -3.43653278 +1
H -2.93935242 +1 2.28434947 +1 -2.27984378 +1
O 0.49366317 +1 -0.21922765 +1 -5.86191608 +1
O -2.49643268 +1 -2.39402399 +1 -2.92882388 +1
O -2.07075165 +1 2.30177942 +1 -2.79633047 +1
C -2.83838737 +1 -4.59947487 +1 -5.44166872 +1
C 1.39300628 +1 -3.42833871 +1 -5.90630078 +1
C 0.42527565 +1 -3.47245377 +1 -6.91397063 +1
C -0.01567612 +1 -4.66536508 +1 -7.49670379 +1
C 0.54381970 +1 -5.84729493 +1 -7.00670909 +1
C -3.23166797 +1 -5.82611245 +1 -5.97567072 +1
H 1.72952322 +1 -2.48115209 +1 -5.49522386 +1
H -0.76242952 +1 -4.66558587 +1 -8.27975744 +1
H -2.80759975 +1 -6.76281664 +1 -5.63045978 +1
H -1.83874602 +1 -5.39830413 +1 -3.93009232 +1
H 0.12134493 +1 -1.50962791 +1 -6.86198056 +1
H -0.68403044 +1 -7.01677860 +1 -8.02154296 +1
O -1.92640176 +1 -4.53098014 +1 -4.44006101 +1
O -0.15314962 +1 -2.34258072 +1 -7.36494215 +1
O 0.18344395 +1 -7.04926882 +1 -7.50573258 +1
O 4.38583030 +1 -0.15269634 +1 -0.31401215 +1
C 3.46304275 +1 3.05037836 +1 -0.16559414 +1
C 4.41543968 +1 3.15335130 +1 -1.18385669 +1
C 4.84299670 +1 4.37760039 +1 -1.70814235 +1
C 4.29828163 +1 5.52981024 +1 -1.13761467 +1
C 3.35677028 +1 5.49823029 +1 -0.10504987 +1
H 3.13528655 +1 2.08075441 +1 0.19756432 +1
H 5.57299425 +1 4.42237930 +1 -2.50587877 +1
H 2.94453159 +1 6.41439362 +1 0.30411085 +1
H 1.96951687 +1 4.96107291 +1 1.91460108 +1
H 4.73519073 +1 1.19313261 +1 -1.24337081 +1
H 5.52725032 +1 6.74960921 +1 -2.09268962 +1
O 2.05680066 +1 4.12078793 +1 1.35940654 +1
O 4.99632580 +1 2.05468946 +1 -1.70256627 +1
O 4.66454475 +1 6.75611638 +1 -1.56906302 +1
C 2.96257920 +1 4.24314545 +1 0.35796034 +1
C 5.29969111 +1 -0.29866472 +1 0.67687620 +1
C 5.82966143 +1 0.88295114 +1 1.19511314 +1
C 6.78980437 +1 0.76203315 +1 2.20358875 +1
C 7.20158748 +1 -0.47045951 +1 2.72076302 +1
C 6.62028431 +1 -1.61016004 +1 2.16114861 +1
C 5.66925120 +1 -1.56103129 +1 1.13820348 +1
H 5.51531180 +1 1.85863514 +1 0.83652022 +1
H 7.94333860 +1 -0.53275586 +1 3.50683699 +1
H 5.23186560 +1 -2.47061718 +1 0.74081153 +1
H 4.27415080 +1 -0.98876103 +1 -0.86984084 +1
H 7.13075182 +1 2.71612523 +1 2.25526903 +1
H 7.82014406 +1 -2.85923621 +1 3.11302543 +1
O 7.38535741 +1 1.85503005 +1 2.71841347 +1
O 6.95314679 +1 -2.84425999 +1 2.59511748 +1
C 4.31624311 +1 -0.18018753 +1 -4.88330185 +1
C 3.79059945 +1 -1.38879242 +1 -4.42557816 +1
C 2.84143269 +1 -1.32390580 +1 -3.40100250 +1
C 2.44007146 +1 -0.12284437 +1 -2.80740078 +1
C 3.00924794 +1 1.04702793 +1 -3.31508753 +1
C 3.94944046 +1 1.05446168 +1 -4.34920319 +1
H 4.09776810 +1 -2.34426632 +1 -4.84146482 +1
H 1.71417800 +1 -0.10553272 +1 -2.00472091 +1
H 4.38386693 +1 1.98345881 +1 -4.70162623 +1
H 5.32625048 +1 0.59587012 +1 -6.40058044 +1
H 2.48920497 +1 -3.27881307 +1 -3.45549422 +1
H 1.81030129 +1 2.23716108 +1 -2.28789801 +1
O 5.22016977 +1 -0.26878622 +1 -5.88996437 +1
O 2.24253086 +1 -2.44112612 +1 -2.94616667 +1
O 2.67149220 +1 2.25466725 +1 -2.81368897 +1
C 1.89790965 +1 -4.64850370 +1 -5.45625625 +1
C 6.13632463 +1 -3.47814502 +1 -5.93291341 +1
C 5.17371256 +1 -3.52252945 +1 -6.94589572 +1
C 4.73873689 +1 -4.71575431 +1 -7.53111160 +1
C 5.29558989 +1 -5.89717137 +1 -7.03622090 +1
C 1.50159568 +1 -5.87418332 +1 -5.98869203 +1
H 6.46317260 +1 -2.53017152 +1 -5.51713586 +1
H 3.99776997 +1 -4.72009588 +1 -8.32050756 +1
H 1.92437682 +1 -6.81231107 +1 -5.64544573 +1
H 2.90162570 +1 -5.44637204 +1 -3.94748974 +1
H 4.86362640 +1 -1.56251237 +1 -6.89120721 +1
H 4.05298704 +1 -7.06349993 +1 -8.04063995 +1
O 2.81191859 +1 -4.57905445 +1 -4.45736609 +1
O 4.59314558 +1 -2.39324614 +1 -7.39722482 +1
O 4.92579222 +1 -7.09712219 +1 -7.53237625 +1
Tv -0.04413452 +1 0.31429385 +1 -11.13362188 +1
Tv 0.09108169 +1 9.11524215 +1 0.25671856 +1
Tv 9.48505532 +1 -0.09745277 +1 -0.04278754 +1