SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 02:06:48 2021
No. of days remaining = 363
Empirical Formula: C24 H48 O24 = 96 atoms
MERS=(1,1,2) Z=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lactic Acid (YILLAG)
h=-161.6 hr=nist
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1358.61537 KCAL/MOL = -5684.44669 KJ/MOL
H.o.F. per unit cell = -169.82692 KCAL, for 8 unit cells, unit cell = C3 H6 O3
TOTAL ENERGY = -10690.35662 EV
ELECTRONIC ENERGY = -28586458.37227 EV
CORE-CORE REPULSION = 28575768.01564 EV
VOLUME OF UNIT CELL = 409.677 CUBIC ANGSTROMS
DENSITY = 1.460 GRAMS/CC
A = 9.228 ANGSTROMS
B = 8.349 ANGSTROMS
C = 5.317 ANGSTROMS
ALPHA = 90.114 DEGREES
BETA = 90.056 DEGREES
GAMMA = 89.921 DEGREES
VOLUME OF CLUSTER = 819.35429 ANGSTROMS**3 = 493.426 CM**3/MOLE
GRADIENT NORM = 7.07110 = 0.72169 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 11.076349 EV
HOMO LUMO ENERGIES (EV) = -11.076 0.359
MOLECULAR WEIGHT = 720.6288
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.16 GPa
Tv( 98) Pressure: 0.09 GPa
Tv( 99) Pressure: 0.12 GPa
SCF CALCULATIONS = 31
WALL-CLOCK TIME = 4 MINUTES AND 31.164 SECONDS
COMPUTATION TIME = 4 MINUTES AND 29.247 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) Z=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lactic Acid (YILLAG)
h=-161.6 hr=nist
O 0.06544982 +1 -0.00364162 +1 0.01180512 +1
O 1.44598378 +1 1.54290007 +1 -0.78973825 +1
O -0.15763311 +1 2.07582768 +1 -2.78712223 +1
C 0.38550681 +1 0.95825463 +1 -0.85118238 +1
C -0.75590445 +1 1.23688136 +1 -1.82100511 +1
C -1.29799953 +1 -0.01879893 +1 -2.47392388 +1
H 0.79973409 +1 -0.26827175 +1 0.67875408 +1
H -1.55946596 +1 1.80213285 +1 -1.27751324 +1
H -0.83270408 +1 2.60982802 +1 -3.30081000 +1
H -1.66583086 +1 -0.73287094 +1 -1.72149261 +1
H -2.14200491 +1 0.22784098 +1 -3.13843728 +1
H -0.54694108 +1 -0.52676421 +1 -3.09474689 +1
O 1.56521638 +1 1.14698324 +1 4.63489375 +1
O 0.20184880 +1 -0.42311913 +1 3.84948267 +1
O 1.80561836 +1 -0.91648453 +1 1.82342139 +1
C 1.25099693 +1 0.17972988 +1 3.77535274 +1
C 2.38727077 +1 -0.06949543 +1 2.79068833 +1
C 2.88301553 +1 1.20518214 +1 2.13724967 +1
H 0.83451737 +1 1.40620231 +1 5.30675479 +1
H 3.20929868 +1 -0.61817593 +1 3.32220187 +1
H 2.49051423 +1 -1.43802249 +1 1.30737403 +1
H 3.23344937 +1 1.93098595 +1 2.88569682 +1
H 3.72521596 +1 0.98914801 +1 1.46026072 +1
H 2.10898785 +1 1.68734257 +1 1.52388825 +1
O 2.74370917 +1 -3.00265266 +1 -5.36847981 +1
O 4.12398574 +1 -4.55100402 +1 -4.57444109 +1
O 2.51954179 +1 -5.08229088 +1 -2.56835460 +1
C 3.06384185 +1 -3.96654880 +1 -4.50771552 +1
C 1.92461646 +1 -4.24247035 +1 -3.53403530 +1
C 1.39255805 +1 -2.97992337 +1 -2.88616979 +1
H 3.47710486 +1 -2.73971825 +1 -6.03767559 +1
H 1.11808102 +1 -4.80843266 +1 -4.07092621 +1
H 1.84452655 +1 -5.61802637 +1 -2.05615954 +1
H 1.02744450 +1 -2.26794313 +1 -3.64172896 +1
H 0.55044712 +1 -3.21447280 +1 -2.21529160 +1
H 2.14868791 +1 -2.47267074 +1 -2.27129788 +1
O -1.06280797 +1 -4.14623687 +1 -0.78205243 +1
O -2.43619706 +1 -2.58670819 +1 0.00843162 +1
O -0.84715373 +1 -2.09452327 +1 2.03449115 +1
C -1.38655646 +1 -3.18896230 +1 0.08371978 +1
C -0.25960905 +1 -2.95292800 +1 1.08152874 +1
C 0.20361344 +1 -4.23313569 +1 1.74876249 +1
H -1.79235499 +1 -4.40773221 +1 -1.45669965 +1
H 0.57929532 +1 -2.42068557 +1 0.56002975 +1
H -0.16502812 +1 -1.57817535 +1 2.55954140 +1
H 0.57154889 +1 -4.96057400 +1 1.01091546 +1
H 1.02450648 +1 -4.02546826 +1 2.45420663 +1
H -0.59550437 +1 -4.71218407 +1 2.33186997 +1
O 5.38246818 +1 0.02262050 +1 0.01956496 +1
O 6.76320876 +1 1.56286285 +1 -0.78966117 +1
O 5.15940080 +1 2.07772906 +1 -2.79794518 +1
C 5.70587025 +1 0.97331032 +1 -0.85478851 +1
C 4.57173632 +1 1.22370404 +1 -1.84120201 +1
C 4.07626740 +1 -0.05021280 +1 -2.49655166 +1
H 6.11464381 +1 -0.23459011 +1 0.69087855 +1
H 3.74535311 +1 1.76748278 +1 -1.31174508 +1
H 4.48106387 +1 2.61490204 +1 -3.30550086 +1
H 3.71262317 +1 -0.76893095 +1 -1.74684475 +1
H 3.23998122 +1 0.16729032 +1 -3.18032404 +1
H 4.85172728 +1 -0.54375628 +1 -3.09839120 +1
O 6.88232897 +1 1.17153661 +1 4.61252233 +1
O 5.53124802 +1 -0.42213761 +1 3.85643097 +1
O 7.12275270 +1 -0.91095068 +1 1.82036619 +1
C 6.57855448 +1 0.18336485 +1 3.77361415 +1
C 7.71906630 +1 -0.08927514 +1 2.80058575 +1
C 8.25974254 +1 1.17407869 +1 2.16179775 +1
H 6.14874032 +1 1.43219706 +1 5.28158297 +1
H 8.51799735 +1 -0.66676911 +1 3.33766905 +1
H 7.79938131 +1 -1.43186846 +1 1.29308131 +1
H 8.61093141 +1 1.88878410 +1 2.92077397 +1
H 9.11224515 +1 0.93859666 +1 1.50455016 +1
H 7.50814125 +1 1.67476608 +1 1.53508368 +1
O 8.06070855 +1 -3.02104110 +1 -5.38890261 +1
O 9.44377166 +1 -4.55877038 +1 -4.57335915 +1
O 7.83651837 +1 -5.07403052 +1 -2.57382726 +1
C 8.38480947 +1 -3.97126546 +1 -4.51512510 +1
C 7.24789883 +1 -4.22228333 +1 -3.53220764 +1
C 6.75373545 +1 -2.94677555 +1 -2.87851727 +1
H 8.79538435 +1 -2.75509065 +1 -6.05648225 +1
H 6.42320328 +1 -4.76762634 +1 -4.06228300 +1
H 7.15934042 +1 -5.60789380 +1 -2.06100635 +1
H 6.38387153 +1 -2.23193070 +1 -3.62898084 +1
H 5.92281837 +1 -3.16392550 +1 -2.18808674 +1
H 7.53332944 +1 -2.44814895 +1 -2.28564848 +1
O 4.25420042 +1 -4.15741344 +1 -0.75734466 +1
O 2.87353624 +1 -2.60141024 +1 0.02848416 +1
O 4.46658612 +1 -2.08825396 +1 2.04870008 +1
C 3.92864736 +1 -3.19418138 +1 0.10240250 +1
C 5.06059756 +1 -2.93363211 +1 1.08857033 +1
C 5.56436043 +1 -4.20101324 +1 1.74964707 +1
H 3.52620818 +1 -4.41831194 +1 -1.43231226 +1
H 5.88013794 +1 -2.37917920 +1 0.55920057 +1
H 5.14464670 +1 -1.56888500 +1 2.57608525 +1
H 5.93152142 +1 -4.92367563 +1 1.00667381 +1
H 6.39687877 +1 -3.97232252 +1 2.43463284 +1
H 4.78991614 +1 -4.69220341 +1 2.35540092 +1
Tv -0.01733693 +1 -0.00253968 +1 9.22823324 +1
Tv -0.01629763 +1 8.34936923 +1 0.01372107 +1
Tv 10.63404752 +1 -0.00043018 +1 0.00965155 +1