SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 03:11:06 2021
No. of days remaining = 364
Empirical Formula: H32 N8 O32 Cl8 = 80 atoms
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Ammonium perchlorate (NH4ClO4) (ICSD 40382)
h=-54.9 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1013.28749 KCAL/MOL = -4239.59488 KJ/MOL
H.o.F. per unit cell = -126.66094 KCAL, for 8 unit cells, unit cell = H4 N1 O4 Cl1
TOTAL ENERGY = -13475.87781 EV
ELECTRONIC ENERGY = -49198583.08056 EV
CORE-CORE REPULSION = 49185107.20275 EV
VOLUME OF UNIT CELL = 310.792 CUBIC ANGSTROMS
DENSITY = 2.511 GRAMS/CC
A = 7.016 ANGSTROMS
B = 6.245 ANGSTROMS
C = 7.093 ANGSTROMS
ALPHA = 90.008 DEGREES
BETA = 90.082 DEGREES
GAMMA = 90.182 DEGREES
VOLUME OF CLUSTER = 621.58418 ANGSTROMS**3 = 374.326 CM**3/MOLE
GRADIENT NORM = 42.42740 = 4.74353 PER ATOM
NO. OF FILLED LEVELS = 160
IONIZATION POTENTIAL = 11.427358 EV
HOMO LUMO ENERGIES (EV) = -11.427 -0.640
MOLECULAR WEIGHT = 939.9112
Pressure required to constrain translation vectors
Tv( 81) Pressure: -0.49 GPa
Tv( 82) Pressure: 0.31 GPa
Tv( 83) Pressure: -1.14 GPa
SCF CALCULATIONS = 22
WALL-CLOCK TIME = 9 MINUTES AND 30.042 SECONDS
COMPUTATION TIME = 9 MINUTES AND 23.267 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Ammonium perchlorate (NH4ClO4) (ICSD 40382)
h=-54.9 hr=crc
Cl -0.80879239 +1 0.17959626 +1 0.25325892 +1
Cl -3.90049956 +1 1.60114509 +1 1.26324782 +1
Cl 0.72461258 +1 -4.86182494 +1 0.48862817 +1
Cl -2.75105767 +1 -4.14297490 +1 1.00693855 +1
O -2.27152653 +1 0.07964957 +1 0.21152692 +1
O -4.90298687 +1 2.47220785 +1 1.88242179 +1
O 2.19182029 +1 -4.80504697 +1 0.50763058 +1
O -1.71560495 +1 -4.99781872 +1 0.41094936 +1
O -0.20900629 +1 -0.91819719 +1 -0.48362025 +1
O -2.55111891 +1 2.06685574 +1 1.53865011 +1
O 0.18035810 +1 -3.76405155 +1 1.26446721 +1
O -4.07493976 +1 -4.65967724 +1 0.71357266 +1
O -0.44753434 +1 0.11667752 +1 1.66249202 +1
O -4.17047148 +1 1.66433070 +1 -0.16685175 +1
O 0.39191647 +1 -6.15130972 +1 1.07779876 +1
O -2.54891713 +1 -2.82864549 +1 0.41802485 +1
O 0.36663846 +1 -4.75677635 +1 -0.91955192 +1
O -2.47888118 +1 -4.19823493 +1 2.43832623 +1
O -0.48655789 +1 1.45702334 +1 -0.36702073 +1
O -4.13637852 +1 0.28549952 +1 1.83917641 +1
N -4.35679350 +1 -1.21878990 +1 -0.74392771 +1
N -1.40668525 +1 -2.97383422 +1 -2.01894455 +1
N -2.42890575 +1 -1.32093858 +1 3.01104232 +1
N 1.18731721 +1 -1.72315108 +1 2.69134716 +1
H -5.35182431 +1 -1.40876409 +1 -0.85667617 +1
H -2.31496875 +1 -2.63827110 +1 -1.71281277 +1
H -1.43888619 +1 -1.11149683 +1 3.12873707 +1
H 1.78668442 +1 -2.36581684 +1 2.17397004 +1
H -3.84271500 +1 -1.91110543 +1 -1.28511696 +1
H -0.71102877 +1 -2.30824682 +1 -1.68220797 +1
H -2.94260653 +1 -0.62440495 +1 3.55225703 +1
H 0.23096004 +1 -2.03625359 +1 2.55850707 +1
H -2.66497467 +1 -2.24471072 +1 3.37635093 +1
H 1.28092974 +1 -0.76810123 +1 2.33486593 +1
H -4.06296281 +1 -1.29320878 +1 0.23026187 +1
H -1.36479254 +1 -3.01138644 +1 -3.04407644 +1
H -4.10524479 +1 -0.29746736 +1 -1.11252495 +1
H -1.23680400 +1 -3.90311041 +1 -1.62646202 +1
H -2.71944893 +1 -1.23810536 +1 2.03287022 +1
H 1.39664727 +1 -1.74511742 +1 3.69266977 +1
Cl -0.89544917 +1 3.68609716 +1 -4.92896335 +1
Cl -3.99797266 +1 5.11334563 +1 -3.88119845 +1
Cl 0.62780614 +1 -1.33213256 +1 -4.68199969 +1
Cl -2.84867497 +1 -0.63056258 +1 -4.12820015 +1
O -2.35759346 +1 3.58965049 +1 -4.97769519 +1
O -4.98819922 +1 5.99850157 +1 -3.26164366 +1
O 2.09434061 +1 -1.26944770 +1 -4.63864103 +1
O -1.82400000 +1 -1.48448643 +1 -4.74146105 +1
O -0.29476268 +1 2.59212189 +1 -5.67193456 +1
O -2.64042458 +1 5.53974236 +1 -3.58568983 +1
O 0.06807727 +1 -0.24373453 +1 -3.90211534 +1
O -4.18182040 +1 -1.11504304 +1 -4.43334546 +1
O -0.53745746 +1 3.59995703 +1 -3.51952509 +1
O -4.26494259 +1 5.19827105 +1 -5.31067573 +1
O 0.29184491 +1 -2.62364295 +1 -4.09623170 +1
O -2.62459538 +1 0.69114028 +1 -4.69751934 +1
O 0.27585371 +1 -1.22248074 +1 -6.09040395 +1
O -2.58336260 +1 -0.69840583 +1 -2.69787830 +1
O -0.56664893 +1 4.96999107 +1 -5.53090737 +1
O -4.24691160 +1 3.79311472 +1 -3.32090513 +1
N -4.38225214 +1 2.30477706 +1 -5.89691730 +1
N -1.41326325 +1 0.59124498 +1 -7.14355692 +1
N -2.47115533 +1 2.22356253 +1 -2.12811456 +1
N 1.13640574 +1 1.81168474 +1 -2.45668283 +1
H -5.38662403 +1 2.16671878 +1 -5.95889549 +1
H -2.07127697 +1 1.20707478 +1 -6.66083684 +1
H -1.47701143 +1 2.42757860 +1 -2.03417808 +1
H 1.81236099 +1 1.19580564 +1 -2.90751089 +1
H -3.95169249 +1 1.58588548 +1 -6.48322832 +1
H -0.48177309 +1 0.95884187 +1 -6.96793790 +1
H -2.97010359 +1 2.93324035 +1 -1.59209185 +1
H 0.21567546 +1 1.43222130 +1 -2.66621386 +1
H -2.70753855 +1 1.30812525 +1 -1.73499866 +1
H 1.19970474 +1 2.76190307 +1 -2.82854587 +1
H -4.04792885 +1 2.18126172 +1 -4.93624470 +1
H -1.57336117 +1 0.58973821 +1 -8.15317316 +1
H -4.10017476 +1 3.21898543 +1 -6.25427908 +1
H -1.46967058 +1 -0.36350087 +1 -6.77650045 +1
H -2.77749783 +1 2.27492119 +1 -3.10029874 +1
H 1.26263280 +1 1.81792044 +1 -1.44096940 +1
Tv 2.60748143 +1 5.34779476 +1 3.71909319 +1
Tv -0.14867155 +1 7.14456313 +1 -10.24385864 +1
Tv 6.58067142 +1 -2.12545991 +1 -1.57674364 +1