SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 17:36:48 2021
No. of days remaining = 365
Empirical Formula: H32 N16 Rb16 = 64 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium amide (RbNH2) (ICSD 50484)
h=-27.0 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -658.21195 KCAL/MOL = -2753.95879 KJ/MOL
H.o.F. per unit cell = -41.13825 KCAL, for 16 unit cells, unit cell = H2 N1 Rb1
TOTAL ENERGY = -3517.83159 EV
ELECTRONIC ENERGY = -4365991.42067 EV
CORE-CORE REPULSION = 4362473.58908 EV
VOLUME OF UNIT CELL = 163.771 CUBIC ANGSTROMS
DENSITY = 2.058 GRAMS/CC
A = 7.262 ANGSTROMS
B = 4.577 ANGSTROMS
C = 4.990 ANGSTROMS
ALPHA = 89.906 DEGREES
BETA = 99.107 DEGREES
GAMMA = 90.190 DEGREES
VOLUME OF CLUSTER = 1310.16615 ANGSTROMS**3 = 789.000 CM**3/MOLE
GRADIENT NORM = 31.03413 = 3.87927 PER ATOM
NO. OF FILLED LEVELS = 64
IONIZATION POTENTIAL = 7.171874 EV
HOMO LUMO ENERGIES (EV) = -7.172 -4.755
MOLECULAR WEIGHT = 1623.8448
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.14 GPa
Tv( 66) Pressure: -0.09 GPa
Tv( 67) Pressure: 0.01 GPa
SCF CALCULATIONS = 20
WALL-CLOCK TIME = 1 MINUTE AND 14.676 SECONDS
COMPUTATION TIME = 1 MINUTE AND 13.482 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rubidium amide (RbNH2) (ICSD 50484)
h=-27.0 hr=dean
Rb -0.17334198 +1 -0.08565995 +1 0.09515235 +1
Rb -4.72916619 +1 -1.75224121 +1 0.96620566 +1
N -1.68316365 +1 -3.28614410 +1 0.64684696 +1
N -3.25340789 +1 1.46042996 +1 0.34832309 +1
H -1.45552736 +1 -2.72100683 +1 1.43260672 +1
H -4.18036497 +1 1.52941941 +1 0.69465857 +1
H -3.31539176 +1 0.92002113 +1 -0.49182126 +1
H -0.87762299 +1 -3.29048883 +1 0.05770910 +1
Rb 3.71545938 +1 6.00572679 +1 -0.39691136 +1
Rb -0.84364593 +1 4.34431376 +1 0.48290034 +1
N 2.19905386 +1 2.79569474 +1 0.14652012 +1
N 0.60503406 +1 7.53497055 +1 -0.13514679 +1
H 2.32331978 +1 3.34660066 +1 0.96724811 +1
H -0.32192082 +1 7.61764508 +1 0.21814935 +1
H 0.54057582 +1 6.97624505 +1 -0.94699898 +1
H 3.07644207 +1 2.79068072 +1 -0.32504564 +1
Rb 2.03185470 +1 -1.80053772 +1 -3.51565570 +1
Rb -2.53949108 +1 -3.46975546 +1 -2.66928987 +1
N 0.52176721 +1 -4.98956908 +1 -2.93209643 +1
N -1.06372082 +1 -0.27261236 +1 -3.26412596 +1
H 0.50932246 +1 -4.36090801 +1 -2.14776136 +1
H -1.93193065 +1 -0.23671596 +1 -2.77475209 +1
H -1.25517951 +1 -0.72308480 +1 -4.12698534 +1
H 1.44710996 +1 -4.98323367 +1 -3.28716683 +1
Rb 5.92034164 +1 4.28279675 +1 -4.00985261 +1
Rb 1.34370669 +1 2.63691076 +1 -3.15785059 +1
N 4.39715868 +1 1.09062633 +1 -3.43761711 +1
N 2.81347280 +1 5.80688316 +1 -3.75545581 +1
H 4.32059074 +1 1.66288569 +1 -2.62498725 +1
H 1.95214140 +1 5.85451771 +1 -3.26170872 +1
H 2.62831000 +1 5.28448861 +1 -4.58512793 +1
H 5.36530133 +1 1.04272922 +1 -3.65808809 +1
Rb 2.85868574 +1 -2.64026204 +1 3.15325279 +1
Rb -1.72196554 +1 -4.28687755 +1 4.01558518 +1
N 1.38936233 +1 -5.82796135 +1 3.75222961 +1
N -0.20159298 +1 -1.09091241 +1 3.43106811 +1
H 1.56213874 +1 -5.29590388 +1 4.58785594 +1
H -1.16652753 +1 -1.05145346 +1 3.66891793 +1
H -0.13443672 +1 -1.67275359 +1 2.62146858 +1
H 2.25451598 +1 -5.86821626 +1 3.26622501 +1
Rb 6.73507346 +1 3.45708831 +1 2.66768828 +1
Rb 2.15855773 +1 1.79513470 +1 3.51162638 +1
N 5.27052920 +1 0.26877529 +1 3.25827592 +1
N 3.68237425 +1 4.97120018 +1 2.93363265 +1
H 5.41726258 +1 0.73868019 +1 4.12153105 +1
H 2.74783952 +1 4.99508424 +1 3.27508017 +1
H 3.67978039 +1 4.35607950 +1 2.14775628 +1
H 6.15440284 +1 0.21195907 +1 2.80255583 +1
Rb 5.04386957 +1 -4.35208174 +1 -0.48688227 +1
Rb 0.48406754 +1 -6.00743712 +1 0.39942105 +1
N 3.59104659 +1 -7.54727938 +1 0.15259138 +1
N 1.99905850 +1 -2.78471603 +1 -0.13946029 +1
H 3.62987398 +1 -6.96820810 +1 0.96207736 +1
H 1.13792402 +1 -2.76317419 +1 0.36289020 +1
H 1.83731160 +1 -3.33699717 +1 -0.95271060 +1
H 4.52913257 +1 -7.59121229 +1 -0.20381566 +1
Rb 8.92111021 +1 1.74026910 +1 -0.96772318 +1
Rb 4.36702341 +1 0.08303374 +1 -0.09578743 +1
N 7.44705707 +1 -1.48339049 +1 -0.37456110 +1
N 5.88036459 +1 3.28067661 +1 -0.64494483 +1
H 7.47585818 +1 -0.91983386 +1 0.46170288 +1
H 5.06973279 +1 3.28828698 +1 -0.06442950 +1
H 5.65759385 +1 2.71656285 +1 -1.43566308 +1
H 8.38173738 +1 -1.56819259 +1 -0.69394649 +1
Tv 7.76498048 +1 12.23380697 +1 -1.00134901 +1
Tv 4.44109411 +1 -3.44615562 +1 -7.22483565 +1
Tv 5.96726114 +1 -5.16282180 +1 6.11001453 +1