SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 21:12:36 2021
No. of days remaining = 365
Empirical Formula: H32 N16 Na16 = 64 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sodium amide (NaNH2) (ICSD 14007)
h=-29.6 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -790.26871 KCAL/MOL = -3306.48430 KJ/MOL
H.o.F. per unit cell = -49.39179 KCAL, for 16 unit cells, unit cell = H2 N1 Na1
TOTAL ENERGY = -3552.59186 EV
ELECTRONIC ENERGY = -6649938.64194 EV
CORE-CORE REPULSION = 6646386.05008 EV
VOLUME OF UNIT CELL = 781.475 CUBIC ANGSTROMS
DENSITY = 1.326 GRAMS/CC
A = 7.676 ANGSTROMS
B = 11.364 ANGSTROMS
C = 8.960 ANGSTROMS
ALPHA = 90.296 DEGREES
BETA = 90.591 DEGREES
GAMMA = 90.678 DEGREES
GRADIENT NORM = 20.20377 = 2.52547 PER ATOM
NO. OF FILLED LEVELS = 64
IONIZATION POTENTIAL = 10.280139 EV
HOMO LUMO ENERGIES (EV) = -10.280 3.450
MOLECULAR WEIGHT = 624.1963
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.06 GPa
Tv( 66) Pressure: 0.00 GPa
Tv( 67) Pressure: -0.69 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 2 MINUTES AND 3.500 SECONDS
COMPUTATION TIME = 1 MINUTE AND 59.898 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sodium amide (NaNH2) (ICSD 14007)
h=-29.6 hr=guess
Na 0.59399694 +1 0.54223359 +1 0.29909272 +1
Na -3.99302878 +1 2.08235575 +1 -1.51148222 +1
Na -0.81044370 +1 2.81157995 +1 -0.43434185 +1
Na 3.82500552 +1 1.25346432 +1 1.11792111 +1
Na -6.02410853 +1 0.30737747 +1 -1.27837582 +1
Na 2.52944021 +1 0.54405156 +1 -1.59085341 +1
Na -3.86096661 +1 -1.47628749 +1 4.33856230 +1
Na -2.91617993 +1 1.74835415 +1 1.09637407 +1
Na -0.98168994 +1 6.19561706 +1 0.69213477 +1
Na -2.42124477 +1 3.12373510 +1 4.12379982 +1
Na 0.77231323 +1 -2.83429572 +1 -0.79325032 +1
Na 2.22380855 +1 0.17255465 +1 -4.44318601 +1
Na -4.42122607 +1 1.35191682 +1 4.38114766 +1
Na 0.91125564 +1 6.26123839 +1 -1.24267248 +1
Na -5.49201255 +1 -2.51215550 +1 -1.27022490 +1
Na -1.28297027 +1 -3.94186578 +1 0.76075803 +1
N 0.63785193 +1 1.68829649 +1 -1.70145704 +1
N -4.16572571 +1 0.30869508 +1 -0.06191069 +1
N -0.86393564 +1 1.42909459 +1 1.66053561 +1
N -5.69031859 +1 -0.24303819 +1 3.65372918 +1
N -2.76968466 +1 -2.33050959 +1 2.67949213 +1
N 2.56358456 +1 -0.41529174 +1 0.64833548 +1
N -7.88761825 +1 2.16832378 +1 0.95786187 +1
N -2.71688274 +1 3.65727089 +1 -0.87115871 +1
N 2.24108783 +1 2.74573944 +1 3.92268393 +1
N -2.55160252 +1 1.33791036 +1 5.60345838 +1
N -2.44587394 +1 0.39505918 +1 -3.94014243 +1
N -7.35285282 +1 -1.30206463 +1 -1.89740859 +1
N -4.41667170 +1 3.29072674 +1 3.04465833 +1
N 0.95714672 +1 5.21653828 +1 1.03248342 +1
N -6.20994941 +1 -3.44707117 +1 0.61080543 +1
N -1.14596015 +1 -1.98874247 +1 -1.20667088 +1
H -6.09752092 +1 -4.45425422 +1 0.70787480 +1
H -7.36627554 +1 -1.34886288 +1 -2.91271077 +1
H -8.22033597 +1 -0.80868565 +1 -1.68894926 +1
H -5.40569450 +1 -3.09016293 +1 1.12863168 +1
H -4.12450666 +1 4.10821926 +1 2.51140507 +1
H -2.95091820 +1 0.87699748 +1 6.41833690 +1
H -1.86700247 +1 0.66388434 +1 5.26183799 +1
H -5.12851495 +1 2.90426334 +1 2.43057238 +1
H -2.53914541 +1 -0.38455874 +1 -3.28973801 +1
H -0.98967507 +1 -1.36000449 +1 -1.98425550 +1
H -1.60763580 +1 -1.38853379 +1 -0.53593194 +1
H -1.96676906 +1 1.08456446 +1 -3.38258838 +1
H 2.54811197 +1 3.57744661 +1 3.42195556 +1
H 0.69774142 +1 4.73605591 +1 1.89007810 +1
H 1.49478249 +1 4.49546532 +1 0.56581008 +1
H 1.62344243 +1 2.26910325 +1 3.27374779 +1
H -7.84412591 +1 1.16526904 +1 1.06822300 +1
H -5.62708539 +1 -0.32526865 +1 2.64223235 +1
H -6.57562958 +1 0.24654827 +1 3.77553808 +1
H -7.06856005 +1 2.49227816 +1 1.47427581 +1
H -2.45636121 +1 -1.52922818 +1 2.13710863 +1
H -4.58914777 +1 -0.09427876 +1 0.76997501 +1
H -3.48843231 +1 -0.38855246 +1 -0.35888047 +1
H -3.46830427 +1 -2.72691238 +1 2.05487606 +1
H -1.00045157 +1 0.64178825 +1 2.29158412 +1
H -2.54435523 +1 4.25183504 +1 -1.67478454 +1
H -3.17366248 +1 4.30360450 +1 -0.23447435 +1
H -0.36705428 +1 2.08780539 +1 2.24656412 +1
H 1.00015856 +1 2.49940071 +1 -2.19355790 +1
H 2.31010363 +1 -0.82541666 +1 1.54445169 +1
H 3.09925249 +1 -1.17450109 +1 0.24214219 +1
H 0.02296933 +1 1.23682884 +1 -2.37180739 +1
Tv 3.22870589 +1 -4.58655771 +1 5.24009526 +1
Tv 10.25175957 +1 3.31337383 +1 -3.61351623 +1
Tv -0.00087439 +1 -6.67513644 +1 -5.97744137 +1