SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 10:04:17 2021
No. of days remaining = 364
Empirical Formula: C16 H48 N12 O16 Au4 Cl8 = 104 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Chloro-(bis(2-aminoethyl)amido)-gold(iii) perchlorate (CAEAUC)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -298.86753 KCAL/MOL = -1250.46173 KJ/MOL
H.o.F. per unit cell = -74.71688 KCAL, for 4 unit cells, unit cell = C4 H12 N3 O4 Au1 Cl2
TOTAL ENERGY = -14426.92491 EV
ELECTRONIC ENERGY = -38183222.35717 EV
CORE-CORE REPULSION = 38168795.43226 EV
VOLUME OF UNIT CELL = 1002.857 CUBIC ANGSTROMS
DENSITY = 2.875 GRAMS/CC
A = 8.143 ANGSTROMS
B = 10.176 ANGSTROMS
C = 12.113 ANGSTROMS
ALPHA = 90.048 DEGREES
BETA = 89.883 DEGREES
GAMMA = 87.716 DEGREES
GRADIENT NORM = 12.49993 = 1.22572 PER ATOM
NO. OF FILLED LEVELS = 184
IONIZATION POTENTIAL = 8.814363 EV
HOMO LUMO ENERGIES (EV) = -8.814 -2.625
MOLECULAR WEIGHT = 1736.1160
Pressure required to constrain translation vectors
Tv( 105) Pressure: 0.21 GPa
Tv( 106) Pressure: 0.41 GPa
Tv( 107) Pressure: -0.01 GPa
SCF CALCULATIONS = 32
WALL-CLOCK TIME = 13 MINUTES AND 23.742 SECONDS
COMPUTATION TIME = 13 MINUTES AND 16.937 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Chloro-(bis(2-aminoethyl)amido)-gold(iii) perchlorate (CAEAUC)
Au -0.39611443 +1 -0.02885803 +1 -0.26396412 +1
Cl 2.07934118 +1 -0.08026274 +1 -0.30345578 +1
N -0.35836631 +1 2.22342537 +1 -0.21956162 +1
N -2.00061389 +1 0.02763824 +1 -0.14573115 +1
N -0.41933328 +1 -2.25464337 +1 -0.63137397 +1
C -1.82685767 +1 2.49457556 +1 -0.13875107 +1
C -2.49849840 +1 1.29971763 +1 -0.84685896 +1
C -2.57338358 +1 -1.19547158 +1 -0.87495394 +1
C -1.85896711 +1 -2.42632076 +1 -0.28293170 +1
Au -2.03790168 +1 -0.55853714 +1 -6.21242388 +1
Cl -3.48636060 +1 -0.18099184 +1 -4.24295611 +1
N -1.81813308 +1 -2.72787835 +1 -5.64714193 +1
N -1.01011632 +1 -0.80660581 +1 -7.42573954 +1
N -2.54646857 +1 1.50923798 +1 -6.95288090 +1
C -0.89509772 +1 -3.17881258 +1 -6.73418797 +1
C -1.18626730 +1 -2.24689905 +1 -7.92888056 +1
C -1.36657842 +1 0.15926142 +1 -8.56594465 +1
C -1.42904793 +1 1.56566694 +1 -7.93878821 +1
Au -0.52295276 +1 -7.74393347 +1 -4.89831708 +1
Cl -2.17830531 +1 -5.92059438 +1 -5.23640737 +1
N -5.37780949 +1 -2.67694625 +1 -3.59389966 +1
N -5.88166436 +1 -4.66873044 +1 -1.74967120 +1
N -8.37824529 +1 -4.25458867 +1 -0.65176136 +1
C -4.28718861 +1 -3.67632860 +1 -3.37773794 +1
C -4.44574695 +1 -4.16661587 +1 -1.92565286 +1
C -6.11410475 +1 -4.91754348 +1 -0.25319186 +1
C -7.56875728 +1 -5.39642427 +1 -0.12804706 +1
Au 1.44523991 +1 -5.68451577 +1 0.61324477 +1
Cl 2.25173792 +1 -7.71380181 +1 -0.55735786 +1
N -0.58752466 +1 -6.54913933 +1 1.00923066 +1
N 1.02157568 +1 -4.35353878 +1 1.41735936 +1
N 3.43930387 +1 -4.76128641 +1 0.13889530 +1
C -1.13235747 +1 -5.49027412 +1 1.91335615 +1
C 0.08800107 +1 -4.79051650 +1 2.54942106 +1
C 2.31477356 +1 -3.80138994 +1 2.03019847 +1
C 3.23760956 +1 -3.46177887 +1 0.84744426 +1
Cl 0.32089889 +1 0.71073156 +1 -3.64698265 +1
O 0.26629493 +1 2.10359659 +1 -3.23614756 +1
O -0.41337961 +1 -0.04544841 +1 -2.63191890 +1
O 1.69290177 +1 0.24496009 +1 -3.72064120 +1
O -0.31530712 +1 0.51029502 +1 -4.94779164 +1
Cl 0.47509554 +1 -0.46529702 +1 3.31705601 +1
O 1.08381635 +1 -1.71009432 +1 3.75162821 +1
O 1.57476487 +1 0.48729283 +1 3.15851588 +1
O -0.46170047 +1 0.01003454 +1 4.31928095 +1
O -0.21500279 +1 -0.60348894 +1 2.03726490 +1
Cl -0.45970289 +1 -5.21421278 +1 -2.43367219 +1
O 0.25665819 +1 -6.03744230 +1 -3.40678182 +1
O -1.56702051 +1 -5.97330778 +1 -1.87636224 +1
O -0.91174022 +1 -3.95819908 +1 -3.00961594 +1
O 0.47198134 +1 -4.87517269 +1 -1.35831307 +1
Cl 3.74431114 +1 -7.56443890 +1 2.53019438 +1
O 2.50326071 +1 -6.79599749 +1 2.44053383 +1
O 4.72804068 +1 -7.03227312 +1 1.60441304 +1
O 3.49594791 +1 -8.97406410 +1 2.27679082 +1
O 4.25995167 +1 -7.44892128 +1 3.89457753 +1
H 0.03393375 +1 2.55144204 +1 -1.11450006 +1
H 0.17230788 +1 2.66427040 +1 0.54522421 +1
H 0.19441103 +1 -2.86289931 +1 -0.08282414 +1
H -0.25010847 +1 -2.38715679 +1 -1.63541626 +1
H -2.12280893 +1 3.46117581 +1 -0.61531259 +1
H -2.13695880 +1 2.56665359 +1 0.93129681 +1
H -2.27122843 +1 1.28936409 +1 -1.94348855 +1
H -3.60594164 +1 1.32552555 +1 -0.72236544 +1
H -2.41058507 +1 -1.13557209 +1 -1.98947549 +1
H -3.66909712 +1 -1.21333359 +1 -0.67020448 +1
H -1.95785833 +1 -2.45993895 +1 0.83602095 +1
H -2.29198677 +1 -3.37199690 +1 -0.67839755 +1
H -1.46298506 +1 -2.94721585 +1 -4.70547739 +1
H -2.74667511 +1 -3.16424205 +1 -5.74113962 +1
H -2.53258859 +1 2.29121778 +1 -6.29415384 +1
H -3.46410537 +1 1.42875273 +1 -7.40997579 +1
H 0.16273724 +1 -3.08774450 +1 -6.38982502 +1
H -1.04250105 +1 -4.25008619 +1 -7.01665086 +1
H -0.44532048 +1 -2.39616597 +1 -8.74875749 +1
H -2.20841766 +1 -2.42239555 +1 -8.34990738 +1
H -0.55426315 +1 0.07805862 +1 -9.32428175 +1
H -2.34690147 +1 -0.10701017 +1 -9.05456251 +1
H -0.47980572 +1 1.81311549 +1 -7.39013154 +1
H -1.56487589 +1 2.35113389 +1 -8.71499317 +1
H -5.12455486 +1 -1.74630391 +1 -3.24118552 +1
H -5.68306906 +1 -2.59702728 +1 -4.56405435 +1
H -8.46102394 +1 -3.49632544 +1 0.03250100 +1
H -9.31738017 +1 -4.52787863 +1 -0.94105343 +1
H -3.26992302 +1 -3.23904683 +1 -3.51652523 +1
H -4.39473889 +1 -4.51037058 +1 -4.11571380 +1
H -3.77331932 +1 -5.03977982 +1 -1.69603413 +1
H -4.21708054 +1 -3.34311322 +1 -1.20033278 +1
H -5.36761360 +1 -5.66169175 +1 0.10437151 +1
H -5.93681285 +1 -3.98942106 +1 0.35986470 +1
H -7.76111193 +1 -6.29950455 +1 -0.75863018 +1
H -7.81287509 +1 -5.65433600 +1 0.92836789 +1
H -0.43781168 +1 -7.44187823 +1 1.49434012 +1
H -1.16487441 +1 -6.71912126 +1 0.18295969 +1
H 3.71315786 +1 -4.65327478 +1 -0.83820741 +1
H 4.13170297 +1 -5.35085871 +1 0.60639992 +1
H -1.78031127 +1 -5.91127375 +1 2.71641493 +1
H -1.76133557 +1 -4.77944299 +1 1.32206609 +1
H 0.61418490 +1 -5.48345919 +1 3.25649569 +1
H -0.20417358 +1 -3.85519664 +1 3.10321880 +1
H 2.79815773 +1 -4.53096271 +1 2.73671331 +1
H 2.05666211 +1 -2.91381252 +1 2.65099622 +1
H 4.19412665 +1 -3.01747172 +1 1.20840111 +1
H 2.75669411 +1 -2.73317520 +1 0.14836201 +1
Tv -6.36856134 +1 4.26657264 +1 2.74647941 +1
Tv 3.94910935 +1 8.78377512 +1 -3.28581048 +1
Tv 5.55633367 +1 1.47830647 +1 10.66116254 +1