SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 18:40:21 2021
No. of days remaining = 365
Empirical Formula: H16 O32 Se8 = 56 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Selenic acid (H2SeO4) (ICSD 38432)
h=-126.7 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1161.03549 KCAL/MOL = -4857.77247 KJ/MOL
H.o.F. per unit cell = -145.12944 KCAL, for 8 unit cells, unit cell = H2 O4 Se1
TOTAL ENERGY = -10923.60003 EV
ELECTRONIC ENERGY = -32604883.87079 EV
CORE-CORE REPULSION = 32593960.27076 EV
VOLUME OF UNIT CELL = 287.309 CUBIC ANGSTROMS
DENSITY = 3.352 GRAMS/CC
A = 4.556 ANGSTROMS
B = 7.500 ANGSTROMS
C = 8.408 ANGSTROMS
ALPHA = 89.943 DEGREES
BETA = 90.004 DEGREES
GAMMA = 90.043 DEGREES
VOLUME OF CLUSTER = 574.61798 ANGSTROMS**3 = 346.043 CM**3/MOLE
GRADIENT NORM = 4.68761 = 0.62641 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 4.989901 EV
HOMO LUMO ENERGIES (EV) = -4.990 1.825
MOLECULAR WEIGHT = 1159.7872
Pressure required to constrain translation vectors
Tv( 57) Pressure: 0.17 GPa
Tv( 58) Pressure: -0.06 GPa
Tv( 59) Pressure: -0.00 GPa
SCF CALCULATIONS = 37
WALL-CLOCK TIME = 4 MINUTES AND 15.859 SECONDS
COMPUTATION TIME = 4 MINUTES AND 11.518 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Selenic acid (H2SeO4) (ICSD 38432)
h=-126.7 hr=guess
H -0.21703619 +1 -0.33057902 +1 0.12143865 +1
H -0.96445123 +1 -5.10685374 +1 1.89337254 +1
H -1.68127570 +1 1.84438390 +1 -3.98331337 +1
H -2.46983504 +1 -2.58677653 +1 -1.48994482 +1
H -0.15397616 +1 -1.36615588 +1 3.40844596 +1
H -3.16442678 +1 -6.14010316 +1 -0.54079440 +1
H 0.81557896 +1 0.73023220 +1 -6.08227013 +1
H -2.83443722 +1 0.60492025 +1 -0.23709743 +1
Se 0.88371366 +1 -1.86324705 +1 1.44930340 +1
Se -2.93271590 +1 -4.40650601 +1 0.90735007 +1
Se 0.34452978 +1 0.74352143 +1 -3.85847278 +1
Se -3.63659870 +1 -0.65026276 +1 -1.95410540 +1
O 2.19927416 +1 -0.91719480 +1 1.50933944 +1
O -2.14089533 +1 -3.31137951 +1 0.01163348 +1
O -0.40280695 +1 -0.68209676 +1 -3.66002787 +1
O -4.99231302 +1 -1.27529541 +1 -1.32037799 +1
O 0.90973784 +1 -3.42096995 +1 0.80046591 +1
O -4.12450720 +1 -3.98194756 +1 2.02274475 +1
O 1.39060404 +1 1.39793509 +1 -2.70579826 +1
O -3.52033995 +1 -0.17369678 +1 -3.56877790 +1
O -0.47897164 +1 -1.53654891 +1 2.47383832 +1
O -2.95125468 +1 -6.07741735 +1 0.43753796 +1
O 0.49636786 +1 1.43665528 +1 -5.44335336 +1
O -2.40561539 +1 0.00936983 +1 -0.92281887 +1
O 0.09932107 +1 -1.25154877 +1 0.00268190 +1
O -1.78082774 +1 -4.66257461 +1 2.20807807 +1
O -0.92361338 +1 1.85009768 +1 -3.36086976 +1
O -2.73571796 +1 -2.11527684 +1 -2.30810689 +1
H -0.48800673 +1 1.62024372 +1 4.22729605 +1
H -1.23661106 +1 -3.15152258 +1 6.00595808 +1
H -1.95215607 +1 3.78797645 +1 0.12718044 +1
H -2.75029313 +1 -0.64422384 +1 2.61916021 +1
H -0.43211816 +1 0.58496379 +1 7.51959381 +1
H -3.40622501 +1 -4.20642137 +1 3.56842295 +1
H 0.54765319 +1 2.68150540 +1 -1.97200853 +1
H -3.10232032 +1 2.55619645 +1 3.86963265 +1
Se 0.61240266 +1 0.09151723 +1 5.56121465 +1
Se -3.20802970 +1 -2.46628397 +1 5.01617951 +1
Se 0.07822043 +1 2.69661019 +1 0.25014016 +1
Se -3.90357262 +1 1.30190998 +1 2.15441295 +1
O 1.91512340 +1 1.05502311 +1 5.63492794 +1
O -2.40686059 +1 -1.38549347 +1 4.10983493 +1
O -0.66981680 +1 1.27186658 +1 0.44995722 +1
O -5.25962336 +1 0.68545890 +1 2.79501277 +1
O 0.64683905 +1 -1.46442883 +1 4.90692274 +1
O -4.39552670 +1 -2.02838337 +1 6.13269818 +1
O 1.12418357 +1 3.35644433 +1 1.39853782 +1
O -3.78634878 +1 1.78175439 +1 0.54099502 +1
O -0.75414647 +1 0.40899877 +1 6.58479072 +1
O -3.27146635 +1 -4.14227741 +1 4.56013874 +1
O 0.22802764 +1 3.38853317 +1 -1.33542024 +1
O -2.67234603 +1 1.95813866 +1 3.18684972 +1
O -0.17044702 +1 0.69967543 +1 4.11184119 +1
O -2.05923383 +1 -2.72025194 +1 6.31940512 +1
O -1.19281680 +1 3.80170960 +1 0.74753747 +1
O -3.01153148 +1 -0.16886091 +1 1.80256710 +1
Tv -0.53345208 +1 3.90807159 +1 8.21463297 +1
Tv -5.40115973 +1 4.55096047 +1 -2.52205607 +1
Tv 5.80619657 +1 5.62920666 +1 -2.30161682 +1