SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 18:37:05 2021
No. of days remaining = 364
Empirical Formula: C6 H40 N18 O2 Rh2 Cl12 = 80 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
tris(Guanidinium) hexachloro-rhodium(iii) monohydrate (NAMLES)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -775.16039 KCAL/MOL = -3243.27107 KJ/MOL
H.o.F. per unit cell = -387.58019 KCAL, for 2 unit cells, unit cell = C3 H20 N9 O1 Rh1 Cl6
TOTAL ENERGY = -9246.87268 EV
ELECTRONIC ENERGY = -39508945.40947 EV
CORE-CORE REPULSION = 39499698.53679 EV
VOLUME OF UNIT CELL = 723.964 CUBIC ANGSTROMS
DENSITY = 2.357 GRAMS/CC
A = 13.174 ANGSTROMS
B = 7.996 ANGSTROMS
C = 8.544 ANGSTROMS
ALPHA = 125.826 DEGREES
BETA = 88.218 DEGREES
GAMMA = 85.374 DEGREES
GRADIENT NORM = 21.80638 = 2.43803 PER ATOM
NO. OF FILLED LEVELS = 134
IONIZATION POTENTIAL = 9.695548 EV
HOMO LUMO ENERGIES (EV) = -9.696 -0.932
MOLECULAR WEIGHT = 1027.7484
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.88 GPa
Tv( 82) Pressure: -0.02 GPa
Tv( 83) Pressure: -1.05 GPa
SCF CALCULATIONS = 14
WALL-CLOCK TIME = 7 MINUTES AND 8.039 SECONDS
COMPUTATION TIME = 6 MINUTES AND 59.330 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
tris(Guanidinium) hexachloro-rhodium(iii) monohydrate (NAMLES)
Rh -0.65845406 +1 0.07590209 +1 -0.73405621 +1
Cl -2.78439440 +1 -0.25602417 +1 -0.55944490 +1
Cl -0.96300562 +1 2.14388809 +1 -0.33149313 +1
Cl -0.96666784 +1 0.34128072 +1 -2.82180132 +1
Cl 1.48342201 +1 0.43462902 +1 -0.94475622 +1
Cl -0.28923086 +1 -1.99721190 +1 -1.12556930 +1
Cl -0.36660585 +1 -0.21077208 +1 1.35452815 +1
Rh -7.54555779 +1 -3.86971460 +1 -1.31010447 +1
Cl -5.87896833 +1 -4.91398333 +1 -0.46794551 +1
Cl -6.29184691 +1 -2.22340603 +1 -1.92435483 +1
Cl -7.82358976 +1 -2.87149120 +1 0.58805703 +1
Cl -9.26015332 +1 -2.81016540 +1 -2.13000389 +1
Cl -8.81416453 +1 -5.50951839 +1 -0.70802565 +1
Cl -7.28071617 +1 -4.85693222 +1 -3.20293132 +1
N -6.28682490 +1 -1.09039827 +1 2.63571536 +1
N -4.84836792 +1 -2.24614940 +1 1.10687481 +1
N -5.87175849 +1 -0.20250148 +1 0.49382833 +1
C -5.73982458 +1 -1.23567834 +1 1.35031556 +1
H -7.29939312 +1 -0.96505521 +1 2.67157028 +1
H -6.00363616 +1 -1.81686894 +1 3.30317363 +1
H -4.43550039 +1 -2.34604818 +1 0.17287505 +1
H -5.00325766 +1 -3.14269485 +1 1.55850951 +1
H -6.51953816 +1 0.55833552 +1 0.67814214 +1
H -5.48231566 +1 -0.25314658 +1 -0.43785524 +1
N -8.33882715 +1 0.91961935 +1 -2.96969346 +1
N -9.50745100 +1 2.15242680 +1 -1.33870584 +1
N -8.63121442 +1 -0.00785015 +1 -0.82793575 +1
C -8.78571362 +1 1.03083159 +1 -1.68942051 +1
H -8.01625731 +1 0.05482912 +1 -3.37611627 +1
H -8.26237858 +1 1.74794834 +1 -3.55821907 +1
H -9.22635234 +1 3.04006433 +1 -1.75493789 +1
H -9.78586206 +1 2.26794546 +1 -0.36015368 +1
H -8.25908245 +1 -0.90269953 +1 -1.13546277 +1
H -9.09836500 +1 0.00260034 +1 0.06428780 +1
N -3.18353532 +1 -3.42453558 +1 -1.13884382 +1
N -2.96195736 +1 -2.26836464 +1 -3.18296775 +1
N -4.31950012 +1 -4.19551497 +1 -3.10427064 +1
C -3.49851639 +1 -3.29958381 +1 -2.48408046 +1
H -3.41478839 +1 -4.30466259 +1 -0.69241215 +1
H -2.24160708 +1 -3.12853948 +1 -0.86620555 +1
H -2.39158749 +1 -1.56166482 +1 -2.73259226 +1
H -3.33083159 +1 -2.03224791 +1 -4.09548448 +1
H -4.76845724 +1 -4.92792880 +1 -2.56749573 +1
H -4.77739027 +1 -3.92617313 +1 -3.95995203 +1
N 1.24165132 +1 -4.06640463 +1 -2.59442672 +1
N 1.10677130 +1 -5.31175247 +1 -0.60102835 +1
N 2.38170639 +1 -3.32566923 +1 -0.61887106 +1
C 1.55568498 +1 -4.20933908 +1 -1.26107961 +1
H 1.49240558 +1 -3.19780936 +1 -3.05250318 +1
H 0.31864100 +1 -4.39367282 +1 -2.89162540 +1
H 0.35440446 +1 -5.87502912 +1 -0.97964164 +1
H 1.24663544 +1 -5.36602909 +1 0.40963418 +1
H 2.86375729 +1 -2.61917883 +1 -1.16173272 +1
H 2.87989817 +1 -3.64988224 +1 0.20057445 +1
N -3.26377477 +1 1.48631494 +1 -4.13061346 +1
N -4.73267470 +1 -0.21603473 +1 -4.86123299 +1
N -5.07298695 +1 0.87646149 +1 -2.76916763 +1
C -4.34620390 +1 0.67710567 +1 -3.90349697 +1
H -2.98040697 +1 2.14505916 +1 -3.39482538 +1
H -2.47860586 +1 1.15734048 +1 -4.68479301 +1
H -4.33526622 +1 -0.11335857 +1 -5.80315903 +1
H -5.65816481 +1 -0.61217003 +1 -4.83984320 +1
H -4.62669456 +1 1.26488645 +1 -1.94958505 +1
H -5.98849324 +1 0.48777015 +1 -2.65574903 +1
N 0.30555629 +1 -2.30221094 +1 -4.76671834 +1
N 1.60685418 +1 -0.52529991 +1 -3.92158020 +1
N 1.94230737 +1 -1.25289661 +1 -6.14805544 +1
C 1.23048590 +1 -1.31600597 +1 -4.95283889 +1
H 0.04858903 +1 -2.89762885 +1 -5.56377916 +1
H -0.45710106 +1 -2.18468285 +1 -4.10239866 +1
H 1.23934009 +1 -0.70323637 +1 -2.98312910 +1
H 2.42765280 +1 0.04948236 +1 -3.97165181 +1
H 1.55200171 +1 -1.80049194 +1 -6.91586842 +1
H 2.23181440 +1 -0.31980497 +1 -6.43601898 +1
O -2.73038457 +1 4.06071302 +1 -3.37807997 +1
H -3.27176148 +1 4.70791916 +1 -3.84031637 +1
H -1.82761230 +1 4.18691304 +1 -3.69845639 +1
O 0.55410306 +1 2.80287872 +1 -3.14752435 +1
H 1.18756014 +1 2.26383943 +1 -2.66132168 +1
H -0.29921604 +1 2.69838477 +1 -2.69885275 +1
Tv 13.11292945 +1 0.29001813 +1 -1.23573426 +1
Tv 0.69743150 +1 7.62182974 +1 2.31403625 +1
Tv 0.89197530 +1 -6.85360440 +1 5.02388539 +1