SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 11:13:52 2021
No. of days remaining = 363
Empirical Formula: C10 H44 N26 O20 Bi2 S10 = 112 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Nitrato-pentakis(thiourea)-bismuth(iii) dinitrate monohydrate (CELJIM)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -798.69114 KCAL/MOL = -3341.72373 KJ/MOL
H.o.F. per unit cell = -399.34557 KCAL, for 2 unit cells, unit cell = C5 H22 N13 O10 Bi1 S5
TOTAL ENERGY = -14571.00371 EV
ELECTRONIC ENERGY = -43648928.09418 EV
CORE-CORE REPULSION = 43634357.09047 EV
VOLUME OF UNIT CELL = 1133.497 CUBIC ANGSTROMS
DENSITY = 2.325 GRAMS/CC
A = 8.364 ANGSTROMS
B = 15.433 ANGSTROMS
C = 9.900 ANGSTROMS
ALPHA = 62.969 DEGREES
BETA = 85.271 DEGREES
GAMMA = 85.870 DEGREES
GRADIENT NORM = 15.48252 = 1.46296 PER ATOM
NO. OF FILLED LEVELS = 202
IONIZATION POTENTIAL = 8.670762 EV
HOMO LUMO ENERGIES (EV) = -8.671 -1.755
MOLECULAR WEIGHT = 1587.1806
Pressure required to constrain translation vectors
Tv( 113) Pressure: -0.00 GPa
Tv( 114) Pressure: 0.51 GPa
Tv( 115) Pressure: 0.70 GPa
SCF CALCULATIONS = 15
WALL-CLOCK TIME = 7 MINUTES AND 31.555 SECONDS
COMPUTATION TIME = 7 MINUTES AND 26.871 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Nitrato-pentakis(thiourea)-bismuth(iii) dinitrate monohydrate (CELJIM)
Bi 0.10013355 +1 -0.07607878 +1 0.18707643 +1
S 5.27958423 +1 -1.08062145 +1 0.15336460 +1
S 0.70227665 +1 2.71433158 +1 -0.00147903 +1
S 3.07573484 +1 -0.89101375 +1 0.16840424 +1
S -0.38203973 +1 -2.80916028 +1 -0.33745586 +1
S 0.57253086 +1 0.35965710 +1 -2.54684270 +1
C 5.52871022 +1 -0.01561922 +1 1.60183341 +1
C 1.59499919 +1 2.91574404 +1 1.50337765 +1
C 2.56911511 +1 -2.32535911 +1 1.17126758 +1
C -1.90413966 +1 -2.81601032 +1 -1.20010933 +1
C 0.46179203 +1 -1.19320068 +1 -3.35781074 +1
N 5.21389711 +1 -0.51768806 +1 2.80929924 +1
N 5.92425068 +1 1.25715406 +1 1.45774269 +1
N 2.63605439 +1 2.12379433 +1 1.83353607 +1
N 1.15709589 +1 3.79318945 +1 2.44018260 +1
N 2.37372479 +1 -3.51779624 +1 0.56489319 +1
N 2.49310852 +1 -2.25194953 +1 2.50893092 +1
N -1.95134709 +1 -3.33495401 +1 -2.44850643 +1
N -3.04419072 +1 -2.40237707 +1 -0.61612472 +1
N -0.59101906 +1 -1.40770504 +1 -4.18634190 +1
N 1.34109254 +1 -2.19451935 +1 -3.17975209 +1
N -0.15036445 +1 -4.62567954 +1 -5.68530944 +1
O 0.11992318 +1 -3.57506150 +1 -6.31504529 +1
O -0.15437786 +1 -5.69759868 +1 -6.33743651 +1
O -0.49380136 +1 -4.59992377 +1 -4.49725723 +1
H 4.84541044 +1 -1.46566539 +1 2.89791948 +1
H 5.12849208 +1 0.06338401 +1 3.63570634 +1
H 6.03410659 +1 1.88060259 +1 2.25810153 +1
H 6.35665201 +1 1.59339063 +1 0.60657078 +1
H 3.09928726 +1 1.54102941 +1 1.15884729 +1
H 3.16678374 +1 2.28541834 +1 2.68506263 +1
H 1.75456155 +1 3.99703031 +1 3.23242057 +1
H 0.52742423 +1 4.55522505 +1 2.20479241 +1
H 1.98465072 +1 -4.29724852 +1 1.09698475 +1
H 2.33474599 +1 -3.59380904 +1 -0.44754597 +1
H 2.23116308 +1 -3.06440669 +1 3.05543395 +1
H 2.51147085 +1 -1.38059564 +1 3.02547461 +1
H -1.10895283 +1 -3.46473673 +1 -2.98322273 +1
H -2.80903861 +1 -3.31945924 +1 -3.00019090 +1
H -3.92193398 +1 -2.46978398 +1 -1.11529907 +1
H -3.08894953 +1 -2.23765148 +1 0.39464067 +1
H -0.58167460 +1 -2.16460013 +1 -4.85578493 +1
H -1.29925630 +1 -0.68687807 +1 -4.31552948 +1
H 1.27836319 +1 -3.04265114 +1 -3.73467834 +1
H 2.23752715 +1 -2.06125440 +1 -2.72561016 +1
Bi 2.46950103 +1 -9.86465185 +1 -1.51587628 +1
S -2.71439128 +1 -8.87304239 +1 -1.49260451 +1
S 1.91074951 +1 -12.64850265 +1 -1.30515853 +1
S -0.50065033 +1 -9.00511321 +1 -1.54644587 +1
S -5.24451622 +1 -5.45753537 +1 -1.18834114 +1
S 2.03090067 +1 -10.32469531 +1 1.21879145 +1
C -2.95178517 +1 -10.00414152 +1 -2.89151770 +1
C 1.02370168 +1 -12.90414230 +1 -2.80414769 +1
C -0.03182863 +1 -7.56243509 +1 -2.56204170 +1
C -3.70831344 +1 -5.44556663 +1 -0.35501525 +1
C 2.12121456 +1 -8.77092056 +1 2.03146627 +1
N -2.67066179 +1 -9.53630710 +1 -4.12486646 +1
N -3.31391259 +1 -11.27898644 +1 -2.70295240 +1
N -0.02681369 +1 -12.13217906 +1 -3.16422348 +1
N 1.47221594 +1 -13.80400003 +1 -3.70503181 +1
N 0.19095186 +1 -6.36945792 +1 -1.96319006 +1
N 0.10608835 +1 -7.65558836 +1 -3.89370011 +1
N -3.64211717 +1 -4.89999582 +1 0.88175865 +1
N -2.57568162 +1 -5.88937047 +1 -0.93146886 +1
N 3.12033065 +1 -8.57458233 +1 2.92345477 +1
N 1.22844442 +1 -7.78109892 +1 1.84289476 +1
N 2.91169542 +1 -9.83317751 +1 -4.43483611 +1
O 2.54905609 +1 -10.86133402 +1 -3.82186055 +1
O 3.03518728 +1 -8.77382162 +1 -3.77337294 +1
O 3.25824704 +1 -9.87946640 +1 -5.62716982 +1
H -2.35411127 +1 -8.57591972 +1 -4.24632196 +1
H -2.48067299 +1 -10.15770830 +1 -4.90670677 +1
H -3.42853359 +1 -11.93085107 +1 -3.48210965 +1
H -3.71250068 +1 -11.59711401 +1 -1.82813421 +1
H -0.50827694 +1 -11.54428766 +1 -2.50892980 +1
H -0.53715912 +1 -12.32213115 +1 -4.02097641 +1
H 0.88885170 +1 -14.05341381 +1 -4.49319207 +1
H 2.17139950 +1 -14.50484680 +1 -3.48128152 +1
H 0.56207445 +1 -5.59376865 +1 -2.51151169 +1
H 0.27389009 +1 -6.29200587 +1 -0.95399802 +1
H 0.29075120 +1 -6.82561226 +1 -4.44827127 +1
H -0.18553652 +1 -8.46358737 +1 -4.42779046 +1
H -4.47412166 +1 -4.74912120 +1 1.42561058 +1
H -2.76804004 +1 -4.86591553 +1 1.40729288 +1
H -1.70273907 +1 -5.85072254 +1 -0.41961486 +1
H -2.52171936 +1 -6.04808902 +1 -1.94143332 +1
H 3.17115863 +1 -7.72708422 +1 3.46982335 +1
H 3.92933124 +1 -9.19675139 +1 2.95557103 +1
H 1.28674674 +1 -6.92702863 +1 2.38533817 +1
H 0.32897124 +1 -7.93364988 +1 1.39996215 +1
N 4.68402401 +1 -1.47151008 +1 -4.27000820 +1
O 5.53232342 +1 -0.76076858 +1 -3.73527510 +1
O 5.03577165 +1 -2.48596855 +1 -4.92259000 +1
O 3.47934582 +1 -1.16186318 +1 -4.24098421 +1
N -1.98180715 +1 -13.11327633 +1 -5.81961640 +1
O -2.76287211 +1 -13.82351837 +1 -6.44540011 +1
O -2.40237841 +1 -12.08724239 +1 -5.22774673 +1
O -0.75968830 +1 -13.35312724 +1 -5.81325080 +1
N 3.01608095 +1 -4.89992546 +1 -3.42084509 +1
O 3.18133198 +1 -4.08829112 +1 -2.49539190 +1
O 3.97658301 +1 -5.58261963 +1 -3.82377420 +1
O 1.92743888 +1 -4.96074470 +1 -4.02010454 +1
N -0.40623750 +1 -5.07386233 +1 2.08462723 +1
O -0.58690594 +1 -5.91418456 +1 1.19154088 +1
O -1.38875404 +1 -4.48418054 +1 2.58512155 +1
O 0.72758740 +1 -4.86068458 +1 2.54188557 +1
O 5.01578131 +1 -3.50323745 +1 2.51743277 +1
O -2.50373282 +1 -6.54889459 +1 -3.84258352 +1
H 5.89662244 +1 -3.79550495 +1 2.77848001 +1
H 4.39915784 +1 -4.17006481 +1 2.82770749 +1
H -2.08970608 +1 -5.76992628 +1 -4.21862277 +1
H -3.45172485 +1 -6.46983220 +1 -4.00860450 +1
Tv -8.18853725 +1 1.68737030 +1 -0.22736711 +1
Tv 2.01832486 +1 15.30053013 +1 -0.02843747 +1
Tv -0.13519177 +1 4.57221752 +1 8.77947162 +1