SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 10:27:49 2021
No. of days remaining = 364
Empirical Formula: C24 H48 N8 O4 Mn2 Cl12 = 98 atoms
MERS=(2,1,1) UHF MS=5 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(2-(Ammoniomethyl)pyridinium) hexachloromanganate(ii) dihydrate (LIDQUL)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -641.96789 KCAL/MOL = -2685.99365 KJ/MOL
H.o.F. per unit cell = -320.98395 KCAL, for 2 unit cells, unit cell = C12 H24 N4 O2 Mn1 Cl6
TOTAL ENERGY = -9944.46210 EV
ELECTRONIC ENERGY = -37780613.24438 EV
CORE-CORE REPULSION = 37770668.78228 EV
VOLUME OF UNIT CELL = 489.411 CUBIC ANGSTROMS
DENSITY = 1.778 GRAMS/CC
A = 7.289 ANGSTROMS
B = 10.427 ANGSTROMS
C = 7.517 ANGSTROMS
ALPHA = 83.826 DEGREES
BETA = 112.348 DEGREES
GAMMA = 72.942 DEGREES
VOLUME OF CLUSTER = 978.82137 ANGSTROMS**3 = 589.460 CM**3/MOLE
GRADIENT NORM = 10.26583 = 1.03701 PER ATOM
(SZ) = 5.000000
(S**2) = 30.006140
NO. OF ALPHA ELECTRONS = 158
NO. OF BETA ELECTRONS = 148
IONIZATION POTENTIAL = 7.883920 EV
ALPHA SOMO LUMO (EV) = -7.884 -2.266
BETA SOMO LUMO (EV) = -10.456 -2.266
MOLECULAR WEIGHT = 1048.0064
Pressure required to constrain translation vectors
Tv( 99) Pressure: 0.32 GPa
Tv( 100) Pressure: 0.31 GPa
Tv( 101) Pressure: 0.04 GPa
SCF CALCULATIONS = 23
WALL-CLOCK TIME = 11 MINUTES AND 30.414 SECONDS
COMPUTATION TIME = 11 MINUTES AND 10.899 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) UHF MS=5 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(2-(Ammoniomethyl)pyridinium) hexachloromanganate(ii) dihydrate (LIDQUL)
Mn 0.42978678 +1 -0.08611425 +1 -0.07154862 +1
Cl 1.07524250 +1 -2.25846849 +1 0.63324827 +1
Cl -1.69023377 +1 -0.42142818 +1 0.96153537 +1
Cl -0.38871780 +1 -1.07440240 +1 -2.13141707 +1
Cl -0.20435654 +1 2.08287940 +1 -0.79610343 +1
Cl 2.54640177 +1 0.23949158 +1 -1.14567722 +1
Cl 1.30537608 +1 0.85360334 +1 1.98360013 +1
N -4.53436677 +1 -4.76711904 +1 -0.21862555 +1
N -1.89599191 +1 -3.48800071 +1 1.03575700 +1
C -4.02531399 +1 -3.49811153 +1 -0.18972626 +1
C -4.88024888 +1 -2.40965488 +1 -0.04801982 +1
C -6.25831484 +1 -2.61857019 +1 0.02005092 +1
C -6.76111043 +1 -3.91374488 +1 -0.03458808 +1
C -5.87257728 +1 -4.98623395 +1 -0.15096283 +1
C -2.54293594 +1 -3.31055372 +1 -0.31092537 +1
H -3.88574217 +1 -5.57984030 +1 -0.30108049 +1
H -1.84585194 +1 -4.49570600 +1 1.29028751 +1
H -2.42980710 +1 -2.97523338 +1 1.76977988 +1
H -0.92342287 +1 -3.09949225 +1 1.03765889 +1
H -4.47346164 +1 -1.38888646 +1 0.01574181 +1
H -6.93776652 +1 -1.75830747 +1 0.11560583 +1
H -7.83786421 +1 -4.09774071 +1 0.03561699 +1
H -6.22472518 +1 -6.03379892 +1 -0.18910086 +1
H -2.30968585 +1 -2.28456169 +1 -0.71597184 +1
H -2.08475384 +1 -4.02551742 +1 -1.04236921 +1
N 2.53360020 +1 -2.78189832 +1 -2.10036027 +1
N -0.15673552 +1 -4.07158008 +1 -3.36982813 +1
C 2.02709266 +1 -4.04649628 +1 -2.20291938 +1
C 2.88400182 +1 -5.12744718 +1 -2.38895994 +1
C 4.26386904 +1 -4.92224725 +1 -2.40279186 +1
C 4.76518101 +1 -3.63410841 +1 -2.24153865 +1
C 3.87572631 +1 -2.56696125 +1 -2.10015885 +1
C 0.54915597 +1 -4.26100081 +1 -2.05581957 +1
H 1.88123057 +1 -1.97059854 +1 -1.99573309 +1
H -0.20872139 +1 -3.06465567 +1 -3.61879804 +1
H 0.33165494 +1 -4.58697130 +1 -4.13119823 +1
H -1.13830285 +1 -4.44746921 +1 -3.32221768 +1
H 2.47111004 +1 -6.13956774 +1 -2.51840766 +1
H 4.93876548 +1 -5.78098562 +1 -2.53014310 +1
H 5.84687972 +1 -3.45282171 +1 -2.22854135 +1
H 4.22723289 +1 -1.52466577 +1 -1.97046276 +1
H 0.34941951 +1 -5.30153342 +1 -1.66570403 +1
H 0.10288974 +1 -3.57649819 +1 -1.28724228 +1
O -5.86499509 +1 0.37639871 +1 0.04360328 +1
H -6.64881485 +1 0.58154838 +1 0.56139421 +1
H -6.19647487 +1 0.33258954 +1 -0.86642404 +1
O -3.60868703 +1 -0.14633577 +1 -2.03469034 +1
H -2.66674663 +1 -0.31695937 +1 -2.15416911 +1
H -3.70276938 +1 0.02243576 +1 -1.08880504 +1
Mn 3.52070512 +1 4.46721832 +1 -4.87376740 +1
Cl 4.10733743 +1 2.28193666 +1 -4.16601977 +1
Cl 1.38851456 +1 4.14892521 +1 -3.86732157 +1
Cl 2.71811802 +1 3.48914524 +1 -6.94167411 +1
Cl 2.97417353 +1 6.65425092 +1 -5.56716737 +1
Cl 5.64916360 +1 4.76844302 +1 -5.94175530 +1
Cl 4.42857342 +1 5.39188093 +1 -2.82463995 +1
N -1.48513822 +1 -0.27056084 +1 -4.96461532 +1
N 1.15402901 +1 1.05408849 +1 -3.70242260 +1
C -0.97159736 +1 0.99638974 +1 -4.95918921 +1
C -1.82396601 +1 2.09459108 +1 -4.89836676 +1
C -3.20541770 +1 1.89826373 +1 -4.90826536 +1
C -3.71343016 +1 0.60523548 +1 -4.96466713 +1
C -2.82807632 +1 -0.47572224 +1 -4.97763849 +1
C 0.51242668 +1 1.19179629 +1 -5.05579239 +1
H -0.83915558 +1 -1.09022951 +1 -4.97968461 +1
H 1.23865826 +1 0.05136504 +1 -3.43467864 +1
H 0.59701171 +1 1.55731974 +1 -2.97816692 +1
H 2.11336638 +1 1.47419734 +1 -3.70261587 +1
H -1.41124429 +1 3.11473756 +1 -4.83963487 +1
H -3.87974567 +1 2.76719284 +1 -4.87541469 +1
H -4.79534683 +1 0.42983996 +1 -4.98703930 +1
H -3.18303037 +1 -1.52224852 +1 -5.00458224 +1
H 0.74227937 +1 2.21025091 +1 -5.48198060 +1
H 0.98480984 +1 0.46786569 +1 -5.76993383 +1
N 5.59476713 +1 1.74902440 +1 -6.89989090 +1
N 2.89709758 +1 0.48289178 +1 -8.18041478 +1
C 5.07884705 +1 0.49005507 +1 -7.03131437 +1
C 5.92612412 +1 -0.58546911 +1 -7.28377987 +1
C 7.30558075 +1 -0.37838029 +1 -7.33329399 +1
C 7.81642495 +1 0.90364313 +1 -7.15095126 +1
C 6.93524177 +1 1.96511207 +1 -6.93858245 +1
C 3.60129675 +1 0.29176841 +1 -6.86412121 +1
H 4.94775503 +1 2.55852297 +1 -6.75431250 +1
H 2.89671328 +1 1.48545328 +1 -8.45611197 +1
H 3.36192880 +1 -0.07264123 +1 -8.93012194 +1
H 1.90419877 +1 0.15191010 +1 -8.11932744 +1
H 5.50698634 +1 -1.59294099 +1 -7.43995915 +1
H 7.97892015 +1 -1.23010616 +1 -7.50382353 +1
H 8.89805725 +1 1.08223045 +1 -7.17090861 +1
H 7.29430834 +1 3.00140551 +1 -6.78784743 +1
H 3.38994132 +1 -0.74156636 +1 -6.46186855 +1
H 3.16693643 +1 0.98918551 +1 -6.09883781 +1
O -2.72885025 +1 4.88517337 +1 -4.94934615 +1
H -3.47553719 +1 5.14716545 +1 -4.40175858 +1
H -3.11756262 +1 4.78995071 +1 -5.83439212 +1
O -0.50774708 +1 4.21098359 +1 -7.04668283 +1
H 0.43549288 +1 4.00966215 +1 -7.08310533 +1
H -0.66390739 +1 4.45141665 +1 -6.12456837 +1
Tv 6.21995950 +1 9.09333600 +1 -9.54668780 +1
Tv 10.29287614 +1 -0.44906748 +1 1.60756473 +1
Tv -0.14517943 +1 2.82765855 +1 6.96333217 +1