SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 16:27:45 2021
No. of days remaining = 365
Empirical Formula: C20 H22 N4 Re2 Cl10 = 58 atoms
MERS=(1,1,1) UHF MS=3 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Pyridinium pentachloro-(pyridine)-rhenium(iv) (AKINUD)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -154.57686 KCAL/MOL = -646.74957 KJ/MOL
H.o.F. per unit cell = -77.28843 KCAL, for 2 unit cells, unit cell = C10 H11 N2 Re1 Cl5
TOTAL ENERGY = -6621.17666 EV
ELECTRONIC ENERGY = -20364197.11793 EV
CORE-CORE REPULSION = 20357575.94127 EV
VOLUME OF UNIT CELL = 646.516 CUBIC ANGSTROMS
DENSITY = 2.685 GRAMS/CC
A = 12.543 ANGSTROMS
B = 7.859 ANGSTROMS
C = 6.815 ANGSTROMS
ALPHA = 80.381 DEGREES
BETA = 84.113 DEGREES
GAMMA = 78.106 DEGREES
GRADIENT NORM = 4.07418 = 0.53497 PER ATOM
(SZ) = 3.000000
(S**2) = 12.043263
NO. OF ALPHA ELECTRONS = 106
NO. OF BETA ELECTRONS = 100
IONIZATION POTENTIAL = 9.127510 EV
ALPHA SOMO LUMO (EV) = -9.128 -2.353
BETA SOMO LUMO (EV) = -10.413 -1.580
MOLECULAR WEIGHT = 1045.3646
Pressure required to constrain translation vectors
Tv( 59) Pressure: 0.12 GPa
Tv( 60) Pressure: -0.03 GPa
Tv( 61) Pressure: -0.02 GPa
SCF CALCULATIONS = 18
WALL-CLOCK TIME = 7 MINUTES AND 20.539 SECONDS
COMPUTATION TIME = 6 MINUTES AND 57.351 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) UHF MS=3 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Pyridinium pentachloro-(pyridine)-rhenium(iv) (AKINUD)
Re -0.46881735 +1 -0.29505231 +1 0.08922548 +1
Cl -6.02691618 +1 -10.85909849 +1 5.13580150 +1
Cl -5.26494717 +1 -7.11871210 +1 5.77466473 +1
Cl -3.73814696 +1 -9.73226574 +1 3.40138965 +1
N -7.67587298 +1 -7.88224017 +1 4.61622056 +1
C -8.62789883 +1 -8.71992034 +1 5.10868226 +1
H -8.39823269 +1 -9.79595632 +1 5.17545614 +1
C -9.87379372 +1 -8.24621820 +1 5.51555504 +1
H -10.59917752 +1 -8.93631826 +1 5.94497616 +1
C -10.17260695 +1 -6.89121037 +1 5.38600110 +1
H -11.13890725 +1 -6.50055002 +1 5.71252523 +1
C -9.21822301 +1 -6.04520406 +1 4.82877895 +1
H -9.42780325 +1 -4.97896379 +1 4.69425054 +1
C -7.97628374 +1 -6.56575850 +1 4.45749048 +1
H -7.20454738 +1 -5.90424660 +1 4.02907197 +1
Cl -6.82694384 +1 -9.66543640 +1 2.34817643 +1
Cl -5.23015083 +1 -6.97625999 +1 2.66806449 +1
Re -5.72536217 +1 -8.74878324 +1 4.19959966 +1
Cl -0.14139061 +1 1.79976627 +1 -0.87868147 +1
Cl -0.93782015 +1 -1.91825094 +1 -1.49043130 +1
Cl -2.43721006 +1 0.72051531 +1 0.88453042 +1
N 1.48138931 +1 -1.16289054 +1 -0.33235001 +1
C 2.44537982 +1 -0.32071856 +1 -0.79153234 +1
H 2.22604380 +1 0.75869295 +1 -0.83147411 +1
C 3.69237785 +1 -0.79364692 +1 -1.19782497 +1
H 4.42809781 +1 -0.09739297 +1 -1.59867929 +1
C 3.97879062 +1 -2.15389552 +1 -1.10226432 +1
H 4.94602169 +1 -2.54323217 +1 -1.42655972 +1
C 3.01033058 +1 -3.00720828 +1 -0.58114617 +1
H 3.21078069 +1 -4.07822093 +1 -0.47452056 +1
C 1.76912926 +1 -2.48651277 +1 -0.20807482 +1
H 0.98736331 +1 -3.15248133 +1 0.19440429 +1
Cl 0.64202470 +1 0.62341593 +1 1.93364002 +1
Cl -0.96671791 +1 -2.06168222 +1 1.62113649 +1
N -0.64898217 +1 -6.67936955 +1 2.56791945 +1
H 0.15094203 +1 -7.01878926 +1 2.00379522 +1
C -2.75933125 +1 -5.76444501 +1 4.10111151 +1
H -3.60421748 +1 -5.40336798 +1 4.70214500 +1
C -1.28064278 +1 -7.53842077 +1 3.41881424 +1
H -0.94667066 +1 -8.58691303 +1 3.42170114 +1
C -2.32046565 +1 -7.08409017 +1 4.22227101 +1
H -2.76481249 +1 -7.75805415 +1 4.95774160 +1
C -2.10848148 +1 -4.90428624 +1 3.21681164 +1
H -2.42116534 +1 -3.86050607 +1 3.12340143 +1
C -1.03662951 +1 -5.37525814 +1 2.46443759 +1
H -0.47296867 +1 -4.72442909 +1 1.77081275 +1
N -5.51552965 +1 -2.34549715 +1 1.73866631 +1
H -6.30172617 +1 -2.00524581 +1 2.32199414 +1
C -3.44043067 +1 -3.26107128 +1 0.15997573 +1
H -2.61012879 +1 -3.62343880 +1 -0.45978737 +1
C -4.89278302 +1 -1.48268197 +1 0.88480238 +1
H -5.22138440 +1 -0.43233807 +1 0.89631632 +1
C -3.87005037 +1 -1.93627595 +1 0.05983969 +1
H -3.43284511 +1 -1.25887467 +1 -0.67650632 +1
C -4.08358970 +1 -4.12549236 +1 1.04660510 +1
H -3.77802886 +1 -5.17338795 +1 1.12307299 +1
C -5.13711049 +1 -3.65307213 +1 1.82310818 +1
H -5.69140674 +1 -4.30616484 +1 2.52201584 +1
Tv 11.83472782 +1 3.62477104 +1 -2.03363721 +1
Tv -0.42339169 +1 2.89500136 +1 -7.29439286 +1
Tv -1.02646662 +1 6.58022753 +1 1.44431696 +1