SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 14:53:00 2021
No. of days remaining = 364
Empirical Formula: C8 H40 N8 O18 Nb2 P4 F2 = 82 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
catena-(bis(Ethane-1,2-diammonium) bis(mu-2-phosphato)-fluoro-oxo-niobium) (HEYBD)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1781.89722 KCAL/MOL = -7455.45798 KJ/MOL
H.o.F. per unit cell = -890.94861 KCAL, for 2 unit cells, unit cell = C4 H20 N4 O9 Nb1 P2 F1
TOTAL ENERGY = -10266.82260 EV
ELECTRONIC ENERGY = -34553694.05017 EV
CORE-CORE REPULSION = 34543427.22758 EV
VOLUME OF UNIT CELL = 647.118 CUBIC ANGSTROMS
DENSITY = 2.269 GRAMS/CC
A = 9.809 ANGSTROMS
B = 9.621 ANGSTROMS
C = 8.106 ANGSTROMS
ALPHA = 92.839 DEGREES
BETA = 66.131 DEGREES
GAMMA = 71.083 DEGREES
GRADIENT NORM = 36.60429 = 4.04227 PER ATOM
NO. OF FILLED LEVELS = 132
IONIZATION POTENTIAL = 8.437061 EV
HOMO LUMO ENERGIES (EV) = -8.437 0.303
MOLECULAR WEIGHT = 884.1514
Pressure required to constrain translation vectors
Tv( 83) Pressure: -0.18 GPa
Tv( 84) Pressure: 0.33 GPa
Tv( 85) Pressure: -0.91 GPa
SCF CALCULATIONS = 57
WALL-CLOCK TIME = 18 MINUTES AND 31.652 SECONDS
COMPUTATION TIME = 18 MINUTES AND 8.227 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
catena-(bis(Ethane-1,2-diammonium) bis(mu-2-phosphato)-fluoro-oxo-niobium) (HEYBD)
Nb -0.12192326 +1 -0.06119082 +1 0.01629334 +1
P -2.65170533 +1 0.61672893 +1 1.95598790 +1
P 1.83446087 +1 -0.84571600 +1 2.38796277 +1
F -5.39108949 +1 0.03268598 +1 0.00333750 +1
O -2.57859475 +1 1.12751486 +1 3.42362529 +1
O -3.08889018 +1 -0.83023499 +1 1.93858322 +1
O -3.65602442 +1 1.60262798 +1 1.31809686 +1
O -4.41970587 +1 3.65490544 +1 -0.27164358 +1
O -1.27905100 +1 0.88170706 +1 1.32236830 +1
O 2.67853068 +1 -1.98928102 +1 1.75793054 +1
O 1.38912693 +1 0.18008501 +1 1.30722084 +1
O 0.67329942 +1 -1.50956121 +1 3.11869507 +1
O 2.63721447 +1 -0.06488936 +1 3.43087569 +1
O -3.82685154 +1 0.95201767 +1 -1.51571768 +1
O 2.55122889 +1 -2.18278673 +1 -0.96860348 +1
Nb -4.92504498 +1 1.93522073 +1 -0.14595124 +1
P -2.41029241 +1 1.26373265 +1 -2.01743023 +1
P 2.14518506 +1 -1.13352121 +1 -2.03616104 +1
F 0.32967518 +1 1.83540923 +1 -0.13763629 +1
O -2.38109748 +1 0.87706771 +1 -3.53948275 +1
O -1.96478855 +1 2.70161354 +1 -1.90421897 +1
O -1.45325977 +1 0.21126970 +1 -1.41780126 +1
O -0.61122894 +1 -1.78960189 +1 0.15597995 +1
O 1.26785236 +1 -0.00593396 +1 -1.43086880 +1
O 3.31887615 +1 -0.46766840 +1 -2.73759312 +1
O 1.34596176 +1 -1.90181668 +1 -3.10359156 +1
N -3.39998829 +1 4.94978539 +1 -3.07898880 +1
H -2.51943679 +1 4.69178089 +1 -2.58495073 +1
H -4.18176843 +1 4.36790347 +1 -2.70148217 +1
H -3.55915679 +1 5.95932739 +1 -2.84941285 +1
N -5.42175378 +1 4.41526912 +1 -5.61544120 +1
H -6.18101263 +1 4.81158748 +1 -6.33581360 +1
H -5.87284835 +1 4.15791451 +1 -4.67658219 +1
H -5.06149495 +1 3.55408454 +1 -6.05827453 +1
C -3.18984246 +1 4.77177060 +1 -4.56219822 +1
H -3.06428019 +1 3.68753985 +1 -4.78411152 +1
H -2.21032706 +1 5.25735033 +1 -4.82372438 +1
C -4.31067029 +1 5.39481514 +1 -5.39188242 +1
H -4.73262318 +1 6.31246269 +1 -4.90353234 +1
H -3.91653530 +1 5.72909931 +1 -6.38161169 +1
N -6.35830108 +1 0.78324165 +1 -7.57941380 +1
H -7.22270185 +1 1.10375722 +1 -8.06196023 +1
H -5.55035579 +1 1.34756304 +1 -7.93452766 +1
H -6.24281823 +1 -0.22581901 +1 -7.85165306 +1
N -4.29132365 +1 1.29832444 +1 -5.11712472 +1
H -3.51516404 +1 0.96241297 +1 -4.33976715 +1
H -3.84131111 +1 1.50504812 +1 -6.05909052 +1
H -4.65902031 +1 2.18370987 +1 -4.74341900 +1
C -6.55549505 +1 0.91703004 +1 -6.09055623 +1
H -6.70921950 +1 1.99243103 +1 -5.84084845 +1
H -7.51768432 +1 0.40045919 +1 -5.82981560 +1
C -5.40318407 +1 0.30928658 +1 -5.28979900 +1
H -4.99806749 +1 -0.61535965 +1 -5.77717976 +1
H -5.76466221 +1 -0.01087549 +1 -4.28291359 +1
N 0.50024270 +1 3.40956688 +1 -2.61096685 +1
H 1.24976721 +1 3.39837877 +1 -1.91663444 +1
H -0.41270826 +1 3.13081491 +1 -2.13499451 +1
H 0.38907866 +1 4.40670590 +1 -2.93179617 +1
N 0.18326169 +1 3.18834259 +1 -6.07156301 +1
H -0.62578083 +1 3.30435346 +1 -6.76493331 +1
H 0.88595355 +1 2.51737601 +1 -6.51120367 +1
H 0.64796204 +1 4.14716711 +1 -5.90625862 +1
C 0.78185177 +1 2.48056996 +1 -3.75880604 +1
H 0.83468324 +1 1.43752191 +1 -3.36363790 +1
H 1.78072620 +1 2.71548118 +1 -4.19380581 +1
C -0.34119021 +1 2.61392981 +1 -4.79394334 +1
H -0.81784351 +1 1.62810941 +1 -5.00923204 +1
H -1.16438588 +1 3.26732506 +1 -4.41513037 +1
N -1.37994371 +1 -1.53793184 +1 -7.73749521 +1
H -2.12095358 +1 -1.38896872 +1 -8.42487811 +1
H -0.44292937 +1 -1.27218529 +1 -8.17166291 +1
H -1.34660757 +1 -2.55888716 +1 -7.50974539 +1
N -0.94683735 +1 -1.22352617 +1 -4.15238391 +1
H -0.10941339 +1 -1.35461184 +1 -3.48719100 +1
H -1.52364138 +1 -0.36943363 +1 -3.79497647 +1
H -1.52646392 +1 -2.09819091 +1 -4.13780420 +1
C -1.60977276 +1 -0.71837099 +1 -6.49643609 +1
H -1.67341136 +1 0.35641664 +1 -6.78436605 +1
H -2.59021136 +1 -0.99880493 +1 -6.04325470 +1
C -0.44058375 +1 -0.97392905 +1 -5.53548512 +1
H 0.27070058 +1 -0.11170279 +1 -5.50683452 +1
H 0.15342527 +1 -1.86209200 +1 -5.87288011 +1
Tv 8.99425654 +1 -3.88499340 +1 0.46890044 +1
Tv 4.59439763 +1 3.67997845 +1 7.61026643 +1
Tv 0.17181251 +1 -7.51823382 +1 3.02422621 +1