SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 17:19:22 2021
No. of days remaining = 364
Empirical Formula: C44 H40 N8 O8 Au4 Cl12 = 116 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Dichloro-(dihydroxy-di-2-pyridylmethane)-gold(iii) chloride (BATTOF)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -290.12548 KCAL/MOL = -1213.88503 KJ/MOL
H.o.F. per unit cell = -72.53137 KCAL, for 4 unit cells, unit cell = C11 H10 N2 O2 Au1 Cl3
TOTAL ENERGY = -15738.68449 EV
ELECTRONIC ENERGY = -48206326.78699 EV
CORE-CORE REPULSION = 48190588.10250 EV
VOLUME OF UNIT CELL = 1217.106 CUBIC ANGSTROMS
DENSITY = 2.759 GRAMS/CC
A = 17.634 ANGSTROMS
B = 6.678 ANGSTROMS
C = 10.450 ANGSTROMS
ALPHA = 90.043 DEGREES
BETA = 81.542 DEGREES
GAMMA = 90.725 DEGREES
GRADIENT NORM = 12.64461 = 1.17402 PER ATOM
NO. OF FILLED LEVELS = 216
IONIZATION POTENTIAL = 10.192927 EV
HOMO LUMO ENERGIES (EV) = -10.193 -1.843
MOLECULAR WEIGHT = 2022.1508
Pressure required to constrain translation vectors
Tv( 117) Pressure: 0.62 GPa
Tv( 118) Pressure: 0.01 GPa
Tv( 119) Pressure: 0.53 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 13 MINUTES AND 3.488 SECONDS
COMPUTATION TIME = 12 MINUTES AND 56.541 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Dichloro-(dihydroxy-di-2-pyridylmethane)-gold(iii) chloride (BATTOF)
Au 0.18643197 +1 0.32323469 +1 0.29381620 +1
Cl 2.20074868 +1 0.64080930 +1 1.62611115 +1
Cl -0.27816460 +1 2.72232687 +1 0.20105255 +1
O -2.44232137 +1 -2.11569536 +1 2.53897863 +1
O -1.13458279 +1 -0.19949981 +1 2.43525085 +1
N -1.92323182 +1 0.12272515 +1 -0.20706392 +1
N 0.41298933 +1 -1.27099109 +1 0.42177252 +1
C -2.59158004 +1 0.90610314 +1 -1.07971497 +1
C -3.99726742 +1 0.94743647 +1 -1.09596859 +1
C -4.70889598 +1 0.21145919 +1 -0.15778970 +1
C -4.01609140 +1 -0.55341239 +1 0.79163348 +1
C -2.63220974 +1 -0.56933874 +1 0.73149084 +1
C 1.58424486 +1 -1.81681758 +1 -0.09629185 +1
C 1.75959325 +1 -3.18750402 +1 0.04623112 +1
C 0.78424956 +1 -3.98490349 +1 0.65860615 +1
C -0.39230688 +1 -3.40330168 +1 1.12434176 +1
C -0.56655987 +1 -2.02131780 +1 1.05635160 +1
C -1.73790827 +1 -1.26557831 +1 1.74694357 +1
Au 0.80359559 +1 5.02360121 +1 -0.69917703 +1
Cl -0.43727913 +1 7.10727245 +1 -0.41455239 +1
Cl 2.13235678 +1 5.33457199 +1 1.32464145 +1
O 2.68736430 +1 5.48526681 +1 -4.45745077 +1
O 2.27564747 +1 6.36280685 +1 -2.34380892 +1
N 2.42644111 +1 3.72856743 +1 -1.35263371 +1
N -0.00844813 +1 4.83534393 +1 -2.08173920 +1
C 3.12033233 +1 2.89937543 +1 -0.54242745 +1
C 4.41375103 +1 2.46166678 +1 -0.87693140 +1
C 5.00621935 +1 2.92605710 +1 -2.04463921 +1
C 4.30755112 +1 3.82222923 +1 -2.86543417 +1
C 3.02963583 +1 4.19855112 +1 -2.48299002 +1
C -1.38382747 +1 4.63321832 +1 -2.00364091 +1
C -2.06473150 +1 4.46446406 +1 -3.20109748 +1
C -1.39047014 +1 4.49950994 +1 -4.42979781 +1
C -0.00973494 +1 4.67916244 +1 -4.45694347 +1
C 0.69914830 +1 4.88225483 +1 -3.27241690 +1
C 2.20968715 +1 5.25723123 +1 -3.21063790 +1
Au -7.17504660 +1 1.99645265 +1 2.52943880 +1
Cl -9.21460045 +1 1.68020218 +1 1.23349927 +1
Cl -6.72383254 +1 -0.40605317 +1 2.63550198 +1
O -4.56889590 +1 4.43619344 +1 0.24669045 +1
O -5.87358911 +1 2.51647561 +1 0.36670166 +1
N -5.06052045 +1 2.20504483 +1 3.00249178 +1
N -7.40052351 +1 3.59125369 +1 2.39834387 +1
C -4.38179036 +1 1.42497703 +1 3.87024975 +1
C -2.97573609 +1 1.38641266 +1 3.87209483 +1
C -2.27454391 +1 2.12726730 +1 2.92930512 +1
C -2.97875993 +1 2.89171342 +1 1.98799520 +1
C -4.36225116 +1 2.89854130 +1 2.05679952 +1
C -8.56303490 +1 4.13734591 +1 2.93536543 +1
C -8.74256017 +1 5.50774379 +1 2.79319123 +1
C -7.78158948 +1 6.30353025 +1 2.15634553 +1
C -6.61433860 +1 5.72203516 +1 1.66874177 +1
C -6.43389770 +1 4.34110034 +1 1.74300464 +1
C -5.26720164 +1 3.58633240 +1 1.04541223 +1
Au -6.19662019 +1 2.60444812 +1 7.22271348 +1
Cl -4.88960893 +1 0.56731768 +1 6.91319607 +1
Cl -7.52122482 +1 2.27833415 +1 5.19696379 +1
O -9.69899115 +1 -3.20975486 +1 7.29171555 +1
O -9.28344536 +1 -4.08846798 +1 5.17657515 +1
N -9.44981625 +1 -1.45759856 +1 4.18185524 +1
N -7.00190904 +1 -2.53253938 +1 4.92232264 +1
C -10.14737008 +1 -0.62839195 +1 3.37483994 +1
C -11.44225938 +1 -0.19680702 +1 3.71315742 +1
C -12.03063987 +1 -0.66348435 +1 4.88163218 +1
C -11.32637756 +1 -1.55667291 +1 5.70118242 +1
C -10.04926839 +1 -1.92990998 +1 5.31341790 +1
C -5.62937807 +1 -2.30559598 +1 4.85724277 +1
C -4.95943595 +1 -2.13747949 +1 6.06243518 +1
C -5.64295593 +1 -2.19161549 +1 7.28477358 +1
C -7.02029147 +1 -2.39208985 +1 7.30034427 +1
C -7.71640953 +1 -2.59746221 +1 6.10838021 +1
C -9.22374397 +1 -2.98367751 +1 6.04222931 +1
Cl -1.66344759 +1 -1.62358484 +1 5.25409229 +1
Cl -13.32136088 +1 0.66480607 +1 0.76933650 +1
Cl -5.36079558 +1 3.92140118 +1 -2.45488220 +1
Cl 6.31022462 +1 1.60970892 +1 2.03488168 +1
H -1.97017956 +1 1.50457455 +1 -1.76723625 +1
H -4.50546939 +1 1.57294413 +1 -1.84018080 +1
H -5.80365918 +1 0.23280605 +1 -0.13955840 +1
H -4.53882827 +1 -1.12752786 +1 1.56120597 +1
H 2.32274530 +1 -1.14884713 +1 -0.58714337 +1
H 2.68552292 +1 -3.64275559 +1 -0.35677935 +1
H 0.95038386 +1 -5.06421302 +1 0.77363745 +1
H -1.19104305 +1 -4.00509852 +1 1.58045104 +1
H 2.61082680 +1 2.59099387 +1 0.38602453 +1
H 4.93554752 +1 1.77107400 +1 -0.20224121 +1
H 6.01837445 +1 2.61328689 +1 -2.32418388 +1
H 4.74197212 +1 4.22726665 +1 -3.78384252 +1
H -1.87379867 +1 4.63543617 +1 -1.00757014 +1
H -3.15802637 +1 4.29014091 +1 -3.16585450 +1
H -1.95040205 +1 4.39101113 +1 -5.36859710 +1
H 0.54634516 +1 4.69563737 +1 -5.40536775 +1
H -4.99522988 +1 0.82724912 +1 4.56621635 +1
H -2.45943587 +1 0.76069814 +1 4.61066896 +1
H -1.17973700 +1 2.10950235 +1 2.90242696 +1
H -2.46789666 +1 3.47158726 +1 1.21548181 +1
H -9.29204922 +1 3.46778062 +1 3.43942521 +1
H -9.66163993 +1 5.96291241 +1 3.21269671 +1
H -7.95222310 +1 7.38230698 +1 2.04245215 +1
H -5.82693636 +1 6.32356487 +1 1.19259753 +1
H -9.64179959 +1 -0.31462578 +1 2.44586621 +1
H -11.96906346 +1 0.49062608 +1 3.03934255 +1
H -13.04352854 +1 -0.35420054 +1 5.16268780 +1
H -11.75503692 +1 -1.96102625 +1 6.62257542 +1
H -5.13130510 +1 -2.28505296 +1 3.86499675 +1
H -3.86758546 +1 -1.94919492 +1 6.03755530 +1
H -5.09229191 +1 -2.07752275 +1 8.22848362 +1
H -7.58617094 +1 -2.42122685 +1 8.24326183 +1
H -2.08161850 +1 -2.09654067 +1 3.54318902 +1
H -0.60485653 +1 -0.51292828 +1 3.24710537 +1
H 2.68831959 +1 6.53167765 +1 -4.70161899 +1
H 1.90314466 +1 7.20736033 +1 -2.76779690 +1
H -4.93446363 +1 4.41217613 +1 -0.75458039 +1
H -6.41223600 +1 2.82597572 +1 -0.44115803 +1
H -9.70645305 +1 -4.25779385 +1 7.53260913 +1
H -8.90571090 +1 -4.93141820 +1 5.60078082 +1
Tv 14.79015258 +1 2.27582337 +1 -9.32853914 +1
Tv -1.60776731 +1 -5.32896183 +1 -3.68942522 +1
Tv 6.38761065 +1 -5.91769949 +1 5.77813911 +1