SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 04:53:44 2021
No. of days remaining = 364
Empirical Formula: C30 H42 O20 Cl2 Ti2 = 96 atoms
MERS=(1,1,1) CCDC CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tris(Acetylacetonato) titanium(iv) perchlorate
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -977.92024 KCAL/MOL = -4091.61829 KJ/MOL
H.o.F. per unit cell = -488.96012 KCAL, for 2 unit cells, unit cell = C15 H21 O10 Cl1 Ti1
TOTAL ENERGY = -10854.62660 EV
ELECTRONIC ENERGY = -31732054.93602 EV
CORE-CORE REPULSION = 31721200.30942 EV
VOLUME OF UNIT CELL = 927.322 CUBIC ANGSTROMS
DENSITY = 1.593 GRAMS/CC
A = 8.735 ANGSTROMS
B = 11.035 ANGSTROMS
C = 9.834 ANGSTROMS
ALPHA = 91.106 DEGREES
BETA = 79.099 DEGREES
GAMMA = 95.007 DEGREES
GRADIENT NORM = 12.19533 = 1.24468 PER ATOM
NO. OF FILLED LEVELS = 152
IONIZATION POTENTIAL = 9.464270 EV
HOMO LUMO ENERGIES (EV) = -9.464 -2.215
MOLECULAR WEIGHT = 889.3558
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.26 GPa
Tv( 98) Pressure: 0.62 GPa
Tv( 99) Pressure: 0.26 GPa
SCF CALCULATIONS = 27
WALL-CLOCK TIME = 5 MINUTES AND 52.430 SECONDS
COMPUTATION TIME = 5 MINUTES AND 42.788 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CCDC CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tris(Acetylacetonato) titanium(iv) perchlorate
Cl 0.36712986 +1 0.22774311 +1 -0.05501992 +1
O -4.28913858 +1 -5.14708444 +1 1.70012057 +1
O -2.07239761 +1 -5.41959377 +1 0.51495451 +1
O 1.69989363 +1 5.27529311 +1 -0.59606101 +1
O 3.23215578 +1 3.47128163 +1 -1.47427517 +1
O -2.61292950 +1 -3.48717073 +1 -1.32959911 +1
O -3.71892670 +1 -2.63087029 +1 0.77050169 +1
C -0.43204522 +1 -6.92407138 +1 1.22974127 +1
C -1.80178592 +1 -6.35918259 +1 1.34313480 +1
C -2.75205174 +1 -6.79706585 +1 2.26238274 +1
C -4.02651327 +1 -6.21776860 +1 2.34680171 +1
C -5.13232408 +1 -6.75744076 +1 3.17234335 +1
C -0.58587092 +1 5.34861566 +1 -1.09758336 +1
C 0.72687792 +1 4.66010852 +1 -1.13962616 +1
C 0.92152202 +1 3.41334877 +1 -1.74444637 +1
C 2.18995480 +1 2.84565126 +1 -1.87422743 +1
C 2.44535754 +1 1.53543619 +1 -2.53081260 +1
C -1.43111950 +1 -2.08916438 +1 -2.79899002 +1
C -2.26965352 +1 -2.28398952 +1 -1.59381633 +1
C -2.69161394 +1 -1.23042206 +1 -0.77556615 +1
C -3.43071929 +1 -1.44622542 +1 0.39385536 +1
C -3.89733579 +1 -0.34730390 +1 1.26951740 +1
H -2.51587888 +1 -7.63672600 +1 2.92143812 +1
H 0.05616230 +1 2.86725458 +1 -2.12182839 +1
H -2.45899852 +1 -0.20772163 +1 -1.07136472 +1
Cl 3.66884232 +1 -0.20374213 +1 5.16200743 +1
O 4.43668461 +1 -0.93596176 +1 6.15597331 +1
O 2.38402573 +1 -0.84674785 +1 4.94706762 +1
O 3.42508049 +1 1.14267557 +1 5.65467842 +1
O 4.40850156 +1 -0.16619286 +1 3.91284985 +1
Ti -1.08509821 +1 4.73245658 +1 5.25356666 +1
O -0.50028443 +1 5.42686054 +1 3.52398454 +1
O -2.69938916 +1 5.70892463 +1 4.72151632 +1
O 2.94338199 +1 -5.42765590 +1 -5.42176595 +1
O 1.39989482 +1 -3.65422410 +1 -4.50827933 +1
O -2.15401519 +1 3.83220940 +1 6.60181820 +1
O -0.99604812 +1 2.89730810 +1 4.56618629 +1
C -4.34373440 +1 7.22294068 +1 4.03820726 +1
C -2.98259804 +1 6.64446538 +1 3.89487168 +1
C -2.04586202 +1 7.06995528 +1 2.95404444 +1
C -0.77412509 +1 6.48696053 +1 2.86510817 +1
C 0.32612112 +1 7.03130111 +1 2.03529725 +1
C 5.23096140 +1 -5.49250319 +1 -4.94266442 +1
C 3.91621326 +1 -4.81241729 +1 -4.87713367 +1
C 3.71237071 +1 -3.57786098 +1 -4.25201831 +1
C 2.43844276 +1 -3.02839652 +1 -4.09776775 +1
C 2.18503337 +1 -1.73850640 +1 -3.40316594 +1
C -3.29290086 +1 2.47936592 +1 8.14593344 +1
C -2.46037752 +1 2.63546506 +1 6.93084234 +1
C -1.99207252 +1 1.55250675 +1 6.17763698 +1
C -1.23036713 +1 1.72606165 +1 5.01562170 +1
C -0.65883744 +1 0.59753009 +1 4.24599706 +1
H -2.28392899 +1 7.90813569 +1 2.29289788 +1
H 4.57439826 +1 -3.03116170 +1 -3.86732838 +1
H -2.20620098 +1 0.54308242 +1 6.52601484 +1
O -0.43888863 +1 0.94330043 +1 -1.03087210 +1
O 1.61271962 +1 0.93479672 +1 0.18275559 +1
O 0.67454463 +1 -1.09192064 +1 -0.58337086 +1
O -0.37426694 +1 0.11799766 +1 1.18947973 +1
Ti -3.67885246 +1 -4.42865294 +1 -0.00588161 +1
H 0.23976805 +1 0.17597706 +1 4.73912490 +1
H -1.37152377 +1 -0.23537006 +1 4.12824331 +1
H -0.34174439 +1 0.88217638 +1 3.22430570 +1
H 3.02684859 +1 1.67086847 +1 -3.46756734 +1
H 3.04251916 +1 0.88068241 +1 -1.87058433 +1
H 1.51501277 +1 1.01427075 +1 -2.79945195 +1
H -2.71500198 +1 1.99531079 +1 8.96158336 +1
H -4.16313314 +1 1.82775212 +1 7.95374912 +1
H -3.67664463 +1 3.43343037 +1 8.54059059 +1
H -0.57086684 +1 -1.42937488 +1 -2.58887253 +1
H -1.03730658 +1 -3.03079069 +1 -3.21322534 +1
H -2.01286453 +1 -1.59618532 +1 -3.60721501 +1
H 3.11693928 +1 -1.25304632 +1 -3.07640404 +1
H 1.56583460 +1 -1.88744689 +1 -2.49330316 +1
H 1.63556138 +1 -1.04262343 +1 -4.06155472 +1
H -3.04301572 +1 0.18111020 +1 1.73931090 +1
H -4.53604686 +1 -0.69259962 +1 2.10311283 +1
H -4.48163828 +1 0.41271288 +1 0.72210511 +1
H -0.49229440 +1 6.43957685 +1 -0.92340762 +1
H -1.16121541 +1 5.20649879 +1 -2.02807933 +1
H -1.22660970 +1 4.96354887 +1 -0.28403039 +1
H 0.30785619 +1 -6.26708108 +1 1.72333938 +1
H -0.11773555 +1 -7.04224599 +1 0.17683948 +1
H -0.34035736 +1 -7.91001034 +1 1.72309715 +1
H -4.83482301 +1 -6.91407882 +1 4.22484860 +1
H -5.46883572 +1 -7.73210498 +1 2.76816232 +1
H -6.01475402 +1 -6.09190154 +1 3.18861921 +1
H -4.42388269 +1 8.23038387 +1 3.58636583 +1
H -5.09394899 +1 6.60078881 +1 3.51482901 +1
H -4.65819785 +1 7.30106871 +1 5.09483334 +1
H 1.20750303 +1 6.36561109 +1 2.00057528 +1
H 0.01975832 +1 7.20332013 +1 0.98672100 +1
H 0.66458743 +1 8.00096895 +1 2.44967196 +1
H 5.81329900 +1 -5.18025655 +1 -5.82814116 +1
H 5.13520769 +1 -6.59503866 +1 -5.02477104 +1
H 5.86461866 +1 -5.27772956 +1 -4.06622212 +1
Tv -8.72431750 +1 0.37685354 +1 0.22471482 +1
Tv 0.67564513 +1 -0.11509179 +1 -11.01402836 +1
Tv -1.44197259 +1 9.72784140 +1 0.00007305 +1