SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 00:14:07 2021
No. of days remaining = 364
Empirical Formula: C12 H24 N2 O6 Ge2 F2 = 48 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
1-Fluoro-2,8,9-trioxa-5-aza-1-germatricycloundecane (GAQMEQ01)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -503.51601 KCAL/MOL = -2106.71100 KJ/MOL
H.o.F. per unit cell = -251.75801 KCAL, for 2 unit cells, unit cell = C6 H12 N1 O3 Ge1 F1
TOTAL ENERGY = -5055.84730 EV
ELECTRONIC ENERGY = -13629673.43457 EV
CORE-CORE REPULSION = 13624617.58727 EV
VOLUME OF UNIT CELL = 403.808 CUBIC ANGSTROMS
DENSITY = 1.955 GRAMS/CC
A = 7.771 ANGSTROMS
B = 7.318 ANGSTROMS
C = 7.148 ANGSTROMS
ALPHA = 90.618 DEGREES
BETA = 83.613 DEGREES
GAMMA = 91.296 DEGREES
GRADIENT NORM = 4.89248 = 0.70617 PER ATOM
NO. OF FILLED LEVELS = 70
IONIZATION POTENTIAL = 9.663576 EV
HOMO LUMO ENERGIES (EV) = -9.664 -0.329
MOLECULAR WEIGHT = 475.5082
Pressure required to constrain translation vectors
Tv( 49) Pressure: 0.03 GPa
Tv( 50) Pressure: 0.03 GPa
Tv( 51) Pressure: 0.08 GPa
SCF CALCULATIONS = 17
WALL-CLOCK TIME = 1 MINUTE AND 9.766 SECONDS
COMPUTATION TIME = 1 MINUTE AND 9.195 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
1-Fluoro-2,8,9-trioxa-5-aza-1-germatricycloundecane (GAQMEQ01)
Ge -0.01446425 +1 0.00804126 +1 0.05104931 +1
F -6.00255059 +1 -5.19825889 +1 -0.97126183 +1
O -7.17480378 +1 -3.20831743 +1 -0.86354661 +1
O -4.19740661 +1 -3.72660259 +1 -1.03154846 +1
O -5.98628816 +1 -4.63179438 +1 -3.23655804 +1
N -5.54331780 +1 -2.10458994 +1 -2.62748250 +1
C -7.28566905 +1 -1.83302378 +1 -0.94713453 +1
H -6.70969255 +1 -1.37483928 +1 -0.11593784 +1
H -8.36515117 +1 -1.61512270 +1 -0.82808422 +1
C -6.76824604 +1 -1.32836277 +1 -2.31966181 +1
H -7.54618130 +1 -1.50127986 +1 -3.10295494 +1
H -6.58686453 +1 -0.23302361 +1 -2.28520286 +1
C -3.42392548 +1 -2.72861841 +1 -1.59443686 +1
H -2.87459657 +1 -3.14768417 +1 -2.46542868 +1
H -2.70909307 +1 -2.41787159 +1 -0.80284380 +1
C -4.31116727 +1 -1.53101377 +1 -2.03104869 +1
H -4.56523944 +1 -0.90411552 +1 -1.14663537 +1
H -3.75441465 +1 -0.88756083 +1 -2.74446253 +1
C -6.12909580 +1 -3.77671064 +1 -4.31301736 +1
H -7.21206248 +1 -3.60749812 +1 -4.48672362 +1
H -5.68410091 +1 -4.31109409 +1 -5.17889299 +1
C -5.39661595 +1 -2.43134325 +1 -4.06547788 +1
H -4.31522934 +1 -2.53656157 +1 -4.33193910 +1
H -5.81064200 +1 -1.64028848 +1 -4.72588323 +1
Ge -5.80922770 +1 -3.95907391 +1 -1.64455793 +1
F -0.27173863 +1 -1.24898199 +1 0.66286126 +1
O 1.38008538 +1 -0.56107730 +1 -0.82285538 +1
O -1.54322360 +1 0.06742699 +1 -0.78198488 +1
O 0.15858183 +1 0.84371819 +1 1.56680061 +1
N 0.37178348 +1 1.89204813 +1 -0.83544302 +1
C 1.87912124 +1 0.25005162 +1 -1.82696642 +1
H 1.35164973 +1 0.01862759 +1 -2.77685295 +1
H 2.95127367 +1 -0.01326859 +1 -1.91627015 +1
C 1.71328726 +1 1.74415935 +1 -1.44805423 +1
H 2.50524720 +1 2.03416338 +1 -0.71377692 +1
H 1.85362329 +1 2.38979577 +1 -2.33846432 +1
C -1.94224301 +1 1.28145695 +1 -1.30717124 +1
H -2.48253410 +1 1.85058936 +1 -0.52119511 +1
H -2.62755325 +1 1.03901710 +1 -2.14685949 +1
C -0.71761637 +1 2.08445213 +1 -1.82407710 +1
H -0.40661216 +1 1.69744841 +1 -2.82027594 +1
H -0.99584143 +1 3.15310228 +1 -1.95191454 +1
C 0.70659162 +1 2.11274564 +1 1.57122096 +1
H 1.80722262 +1 2.02063431 +1 1.68003079 +1
H 0.27865037 +1 2.61986538 +1 2.46071614 +1
C 0.34264518 +1 2.87703236 +1 0.27087640 +1
H -0.67429243 +1 3.32850821 +1 0.36224391 +1
H 1.04683911 +1 3.72175131 +1 0.11033598 +1
Tv 7.50995161 +1 -1.89365307 +1 -0.63104584 +1
Tv 1.12903670 +1 6.32460543 +1 -3.50376055 +1
Tv 2.08563216 +1 2.95406671 +1 6.16534849 +1