SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 14:38:44 2021
No. of days remaining = 364
Empirical Formula: C16 H44 N4 Sn2 I12 = 78 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
catena-(bis(4-iodobutylammonium) bis(mu-2-iodo)-di-iodo-tin) (BIVLUO)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -347.68541 KCAL/MOL = -1454.71573 KJ/MOL
H.o.F. per unit cell = -173.84270 KCAL, for 2 unit cells, unit cell = C8 H22 N2 Sn1 I6
TOTAL ENERGY = -6182.20166 EV
ELECTRONIC ENERGY = -15240889.77561 EV
CORE-CORE REPULSION = 15234707.57396 EV
VOLUME OF UNIT CELL = 1093.878 CUBIC ANGSTROMS
DENSITY = 3.116 GRAMS/CC
A = 15.810 ANGSTROMS
B = 7.676 ANGSTROMS
C = 9.014 ANGSTROMS
ALPHA = 90.312 DEGREES
BETA = 89.469 DEGREES
GAMMA = 90.339 DEGREES
GRADIENT NORM = 8.98134 = 1.01694 PER ATOM
NO. OF FILLED LEVELS = 110
IONIZATION POTENTIAL = 8.467926 EV
HOMO LUMO ENERGIES (EV) = -8.468 -0.277
MOLECULAR WEIGHT = 2052.7844
Pressure required to constrain translation vectors
Tv( 79) Pressure: 0.13 GPa
Tv( 80) Pressure: -0.10 GPa
Tv( 81) Pressure: 0.19 GPa
SCF CALCULATIONS = 35
WALL-CLOCK TIME = 8 MINUTES AND 52.465 SECONDS
COMPUTATION TIME = 8 MINUTES AND 41.530 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
catena-(bis(4-iodobutylammonium) bis(mu-2-iodo)-di-iodo-tin) (BIVLUO)
Sn 0.30800171 +1 0.20025471 +1 -0.17145817 +1
I 3.33809398 +1 -0.28166186 +1 0.47395772 +1
I -0.25780706 +1 3.35617314 +1 0.31848354 +1
I 0.12059119 +1 0.32147227 +1 2.90194987 +1
I 0.17384407 +1 -2.79586629 +1 0.38465799 +1
I -2.76474116 +1 0.01672441 +1 -0.11185875 +1
Sn -0.17808793 +1 -5.25203613 +1 -1.65942619 +1
I 0.27294209 +1 -0.53924554 +1 -3.31315878 +1
I -3.28173175 +1 -5.14289681 +1 -2.09349322 +1
I 2.65704676 +1 -6.22787949 +1 -0.95359505 +1
I -9.43029980 +1 -1.81451592 +1 3.56237171 +1
N -3.16485027 +1 -3.44936876 +1 1.16365298 +1
C -4.67636391 +1 -3.33982515 +1 1.12551278 +1
C -5.20055662 +1 -2.70820032 +1 2.41566978 +1
C -6.73084252 +1 -2.83600058 +1 2.47157448 +1
C -7.26806065 +1 -1.95694724 +1 3.59303719 +1
I -6.41384620 +1 -4.41606798 +1 -6.76744295 +1
N -12.32876089 +1 -1.06999511 +1 -5.62305715 +1
C -10.94698183 +1 -1.59420316 +1 -5.28211063 +1
C -10.45942460 +1 -2.56261727 +1 -6.36022907 +1
C -9.08843282 +1 -3.12172156 +1 -5.95066557 +1
C -8.48545680 +1 -3.88832684 +1 -7.11916955 +1
I -7.22475814 +1 -3.37612554 +1 -2.05549796 +1
N -13.54162275 +1 -2.04856069 +1 0.34626565 +1
C -12.03524916 +1 -1.88592271 +1 0.25267315 +1
C -11.49591452 +1 -2.59144445 +1 -0.99241306 +1
C -9.97295630 +1 -2.40270313 +1 -1.05375158 +1
C -9.39133861 +1 -3.29142561 +1 -2.14389075 +1
I -7.88084601 +1 0.55555897 +1 -3.33230940 +1
N -2.04838139 +1 -2.88357389 +1 -4.53534596 +1
C -3.43944535 +1 -2.35702691 +1 -4.83448401 +1
C -3.85623364 +1 -1.32975404 +1 -3.78103646 +1
C -5.21944747 +1 -0.74156872 +1 -4.17146035 +1
C -5.79777983 +1 0.04311983 +1 -3.00289516 +1
H -2.86402448 +1 -4.27632114 +1 1.70332873 +1
H -2.78459595 +1 -3.52410482 +1 0.20522611 +1
H -2.75206374 +1 -2.61169236 +1 1.61001681 +1
H -5.09662736 +1 -4.36057020 +1 0.96224260 +1
H -4.96336172 +1 -2.71980831 +1 0.24355928 +1
H -4.75219962 +1 -3.18186685 +1 3.31266611 +1
H -4.90477857 +1 -1.63896005 +1 2.46600066 +1
H -7.01294669 +1 -3.89452576 +1 2.64019438 +1
H -7.16938829 +1 -2.55684669 +1 1.49225452 +1
H -6.99890382 +1 -2.35128583 +1 4.58601544 +1
H -6.89175676 +1 -0.92205731 +1 3.52800804 +1
H -12.43166758 +1 -0.09064340 +1 -5.30532957 +1
H -12.48626932 +1 -1.09412371 +1 -6.64501778 +1
H -13.06528909 +1 -1.64015996 +1 -5.17638177 +1
H -10.25254169 +1 -0.72680990 +1 -5.19323945 +1
H -10.99245200 +1 -2.08433231 +1 -4.28086013 +1
H -10.38528872 +1 -2.04895953 +1 -7.34180323 +1
H -11.17652185 +1 -3.39469383 +1 -6.51318328 +1
H -8.42674862 +1 -2.29249932 +1 -5.62667615 +1
H -9.20326067 +1 -3.78251420 +1 -5.06773098 +1
H -8.49985475 +1 -3.30372543 +1 -8.05425631 +1
H -9.01892357 +1 -4.83341187 +1 -7.30851330 +1
H -13.82202197 +1 -2.23310566 +1 1.32521630 +1
H -13.86796235 +1 -2.83838677 +1 -0.24058212 +1
H -14.02346275 +1 -1.19260094 +1 0.03283443 +1
H -11.57630075 +1 -2.31620217 +1 1.17371462 +1
H -11.79606413 +1 -0.79773068 +1 0.24019102 +1
H -11.74340822 +1 -3.67429162 +1 -0.96388094 +1
H -11.96779438 +1 -2.19922145 +1 -1.91564279 +1
H -9.52936161 +1 -2.63423791 +1 -0.06343458 +1
H -9.73448694 +1 -1.33789868 +1 -1.25308677 +1
H -9.74570129 +1 -4.33239147 +1 -2.06563055 +1
H -9.64467644 +1 -2.92302422 +1 -3.15024582 +1
H -1.33975766 +1 -2.38559812 +1 -5.09527528 +1
H -1.98735958 +1 -3.89082468 +1 -4.76768658 +1
H -1.81545089 +1 -2.77059491 +1 -3.53230120 +1
H -3.44058629 +1 -1.91678480 +1 -5.85807553 +1
H -4.15022315 +1 -3.21703137 +1 -4.83827488 +1
H -3.10500104 +1 -0.52147015 +1 -3.68291944 +1
H -3.91578675 +1 -1.80771509 +1 -2.77941014 +1
H -5.10468088 +1 -0.08629859 +1 -5.05940994 +1
H -5.90110032 +1 -1.55952921 +1 -4.48353218 +1
H -5.26448447 +1 0.99409748 +1 -2.84272513 +1
H -5.76188886 +1 -0.52316268 +1 -2.05765661 +1
Tv 15.45338112 +1 -1.26514585 +1 3.08796119 +1
Tv 1.29125635 +1 6.36989144 +1 -4.08467752 +1
Tv -1.00387674 +1 4.93735290 +1 7.47453251 +1