SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 10:00:32 2021
No. of days remaining = 364
Empirical Formula: C16 H24 O16 Cl24 = 80 atoms
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Chloral hydrate (CHORLH01)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1267.83291 KCAL/MOL = -5304.61291 KJ/MOL
H.o.F. per unit cell = -158.47911 KCAL, for 8 unit cells, unit cell = C2 H3 O2 Cl3
TOTAL ENERGY = -13428.21190 EV
ELECTRONIC ENERGY = -50103904.92277 EV
CORE-CORE REPULSION = 50090476.71087 EV
VOLUME OF UNIT CELL = 445.722 CUBIC ANGSTROMS
DENSITY = 2.465 GRAMS/CC
A = 8.787 ANGSTROMS
B = 5.431 ANGSTROMS
C = 10.848 ANGSTROMS
ALPHA = 89.712 DEGREES
BETA = 120.570 DEGREES
GAMMA = 89.973 DEGREES
VOLUME OF CLUSTER = 891.44478 ANGSTROMS**3 = 536.840 CM**3/MOLE
GRADIENT NORM = 21.51903 = 2.40590 PER ATOM
NO. OF FILLED LEVELS = 176
IONIZATION POTENTIAL = 11.011533 EV
HOMO LUMO ENERGIES (EV) = -11.012 -0.513
MOLECULAR WEIGHT = 1323.2280
Pressure required to constrain translation vectors
Tv( 81) Pressure: -0.35 GPa
Tv( 82) Pressure: 0.56 GPa
Tv( 83) Pressure: 0.85 GPa
SCF CALCULATIONS = 33
WALL-CLOCK TIME = 25 MINUTES AND 48.633 SECONDS
COMPUTATION TIME = 25 MINUTES AND 35.451 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Chloral hydrate (CHORLH01)
Cl -0.23692562 +1 -0.12154342 +1 0.00268168 +1
Cl 2.58401695 +1 -0.15167617 +1 -0.04919456 +1
Cl 1.20259388 +1 2.34856791 +1 -0.22686104 +1
C 1.19101802 +1 0.75365649 +1 0.51199011 +1
C 1.22820137 +1 0.96691075 +1 2.03665247 +1
H -0.70487351 +1 0.52203327 +1 2.53103541 +1
H 2.03339716 +1 -0.01417547 +1 3.56049798 +1
H 1.85331634 +1 1.84080896 +1 2.34628966 +1
O -0.03434812 +1 1.26634189 +1 2.52887957 +1
O 1.72227768 +1 -0.19749809 +1 2.61903166 +1
Cl 1.97800806 +1 -2.14711228 +1 5.04090619 +1
Cl 2.92765100 +1 -4.79516837 +1 4.77751703 +1
Cl 0.15147972 +1 -4.34276582 +1 5.29924654 +1
C 1.56386478 +1 -3.74016545 +1 4.44589663 +1
C 1.21801813 +1 -3.72322506 +1 2.94516959 +1
H 1.00430071 +1 -1.71636379 +1 2.61114710 +1
H 2.25614206 +1 -4.07413595 +1 1.29285069 +1
H 0.54784858 +1 -4.56443574 +1 2.63722858 +1
O 0.50588954 +1 -2.58445661 +1 2.59616146 +1
O 2.41987685 +1 -3.78464144 +1 2.24442970 +1
Cl 2.47482531 +1 1.99806857 +1 7.64429737 +1
Cl -0.34752812 +1 2.05157782 +1 7.68403714 +1
Cl 1.00806738 +1 -0.45576635 +1 7.88235589 +1
C 1.04248707 +1 1.13490314 +1 7.13258258 +1
C 1.00812396 +1 0.91401882 +1 5.60877457 +1
H 2.94023040 +1 1.35558788 +1 5.11421469 +1
H 0.20216464 +1 1.88546406 +1 4.07892348 +1
H 0.38158873 +1 0.03672026 +1 5.31099162 +1
O 2.26850852 +1 0.61293887 +1 5.11071221 +1
O 0.51585590 +1 2.07653278 +1 5.01896786 +1
Cl 0.07332064 +1 -4.84604591 +1 -2.65306215 +1
Cl -0.81852341 +1 -2.17295906 +1 -2.41969441 +1
Cl 1.94257229 +1 -2.69102767 +1 -2.94787721 +1
C 0.52117734 +1 -3.25405434 +1 -2.08121074 +1
C 0.87222011 +1 -3.25440739 +1 -0.58228545 +1
H 1.08879150 +1 -5.25836950 +1 -0.23886500 +1
H -0.15704305 +1 -2.89079589 +1 1.07395950 +1
H 1.54177055 +1 -2.40914260 +1 -0.28801160 +1
O 1.58604551 +1 -4.38918253 +1 -0.22403967 +1
O -0.32678894 +1 -3.18679046 +1 0.12428105 +1
Cl -4.64015287 +1 3.11536139 +1 0.30026385 +1
Cl -1.81608494 +1 3.07060087 +1 0.26181914 +1
Cl -3.17822473 +1 5.57621086 +1 0.08226620 +1
C -3.20938584 +1 3.97983847 +1 0.81885247 +1
C -3.18044874 +1 4.18237977 +1 2.34501208 +1
H -5.11265401 +1 3.72579196 +1 2.84118080 +1
H -2.37417832 +1 3.19393615 +1 3.85757464 +1
H -2.56120919 +1 5.05811698 +1 2.66288096 +1
O -4.44463009 +1 4.46963231 +1 2.84123388 +1
O -2.68139623 +1 3.01283095 +1 2.91455467 +1
Cl -2.31666970 +1 1.04094929 +1 5.31197505 +1
Cl -1.45897009 +1 -1.64959418 +1 5.09716556 +1
Cl -4.21560958 +1 -1.08980816 +1 5.60488304 +1
C -2.78105614 +1 -0.54983346 +1 4.74568196 +1
C -3.12417369 +1 -0.54831626 +1 3.24448329 +1
H -3.33899176 +1 1.46134659 +1 2.89898681 +1
H -2.08810183 +1 -0.90983792 +1 1.59522594 +1
H -3.79982150 +1 -1.38664581 +1 2.94222762 +1
O -3.82886485 +1 0.58892565 +1 2.87824501 +1
O -1.91981239 +1 -0.63083998 +1 2.54969893 +1
Cl -1.93910934 +1 5.26639109 +1 7.92443435 +1
Cl -4.76619313 +1 5.22598649 +1 8.00023472 +1
Cl -3.32209187 +1 2.76614233 +1 8.18592401 +1
C -3.35175384 +1 4.35628430 +1 7.43508347 +1
C -3.40236926 +1 4.13397731 +1 5.91203487 +1
H -1.47109186 +1 4.57849066 +1 5.39957474 +1
H -4.22675748 +1 5.10425810 +1 4.39191087 +1
H -4.02287252 +1 3.25224133 +1 5.61666089 +1
O -2.14605627 +1 3.84233410 +1 5.40078904 +1
O -3.91442922 +1 5.29289781 +1 5.33284693 +1
Cl -4.29055711 +1 -1.66493311 +1 -2.35423579 +1
Cl -5.15619003 +1 1.02311291 +1 -2.12865274 +1
Cl -2.40418440 +1 0.47868023 +1 -2.64485223 +1
C -3.83210847 +1 -0.07588464 +1 -1.78278391 +1
C -3.48912966 +1 -0.07888592 +1 -0.28155541 +1
H -3.27643869 +1 -2.08511931 +1 0.06345351 +1
H -4.52170532 +1 0.27550251 +1 1.36904460 +1
H -2.81742485 +1 0.76453684 +1 0.01712034 +1
O -2.78169757 +1 -1.21608031 +1 0.08312457 +1
O -4.69258778 +1 -0.00363932 +1 0.41686762 +1
Tv 4.48615197 +1 5.70107920 +1 4.95751696 +1
Tv -8.77340062 +1 6.37392391 +1 0.61834706 +1
Tv -0.11576500 +1 0.98177984 +1 -10.80327214 +1