SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 07:57:19 2021
No. of days remaining = 364
Empirical Formula: C52 H52 O8 Rh8 Br4 = 124 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Bromo-methyl-bis(carbonyl-cyclopentadienyl-rhodium) (MLDRHB10)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 205.20204 KCAL/MOL = 858.56534 KJ/MOL
H.o.F. per unit cell = 51.30051 KCAL, for 4 unit cells, unit cell = C13 H13 O2 Rh2 Br1
TOTAL ENERGY = -13546.35838 EV
ELECTRONIC ENERGY = -36338450.09730 EV
CORE-CORE REPULSION = 36324903.73892 EV
VOLUME OF UNIT CELL = 1507.343 CUBIC ANGSTROMS
DENSITY = 2.146 GRAMS/CC
A = 16.417 ANGSTROMS
B = 10.031 ANGSTROMS
C = 9.155 ANGSTROMS
ALPHA = 90.758 DEGREES
BETA = 89.617 DEGREES
GAMMA = 90.086 DEGREES
GRADIENT NORM = 18.44915 = 1.65678 PER ATOM
NO. OF FILLED LEVELS = 204
IONIZATION POTENTIAL = 8.272940 EV
HOMO LUMO ENERGIES (EV) = -8.273 -2.044
MOLECULAR WEIGHT = 1947.8380
Pressure required to constrain translation vectors
Tv( 125) Pressure: 0.24 GPa
Tv( 126) Pressure: 0.26 GPa
Tv( 127) Pressure: 0.11 GPa
SCF CALCULATIONS = 27
WALL-CLOCK TIME = 9 MINUTES AND 43.725 SECONDS
COMPUTATION TIME = 9 MINUTES AND 39.336 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Bromo-methyl-bis(carbonyl-cyclopentadienyl-rhodium) (MLDRHB10)
Rh -0.61383367 +1 -0.08873131 +1 0.01881414 +1
Rh 2.37775314 +1 -0.07990560 +1 0.10250173 +1
Br -1.37154698 +1 2.26913801 +1 0.26846345 +1
C 0.87277302 +1 0.13757988 +1 1.41100997 +1
O 0.44258056 +1 0.22449277 +1 2.47838879 +1
C 2.63620209 +1 1.88451313 +1 0.31019998 +1
C -0.71640746 +1 -2.36370545 +1 -0.06891157 +1
C -1.47491107 +1 -1.95018460 +1 1.03361386 +1
C -2.43104985 +1 -0.98877109 +1 0.51558254 +1
C 4.57446549 +1 -0.25332217 +1 0.12277384 +1
C 3.94687060 +1 -0.84965436 +1 1.27325803 +1
C 3.33827741 +1 -2.11906082 +1 0.83224995 +1
C 0.95061789 +1 0.27233523 +1 -1.42561607 +1
C -1.41112868 +1 -1.95752778 +1 -1.30629581 +1
C -2.47633378 +1 -1.15841778 +1 -0.95990651 +1
C 4.06743397 +1 -0.93309216 +1 -1.00807369 +1
C 3.38728348 +1 -2.15419487 +1 -0.54349965 +1
O 0.43744719 +1 0.45795116 +1 -2.43102349 +1
Rh 8.80603675 +1 -4.23072291 +1 -0.11357243 +1
Rh 11.44564294 +1 -2.81453543 +1 -0.11182802 +1
Br 9.36413613 +1 -6.66708538 +1 -0.03279655 +1
C 10.27573388 +1 -3.76688726 +1 1.39615331 +1
O 9.82297951 +1 -4.07476103 +1 2.40050323 +1
C 12.63758678 +1 -4.40509584 +1 -0.25619251 +1
C 7.56680793 +1 -2.35208075 +1 -0.34954360 +1
C 7.05116911 +1 -2.90070511 +1 0.91984832 +1
C 6.56786654 +1 -4.16538482 +1 0.67501086 +1
C 13.30070631 +1 -1.63339015 +1 -0.20323871 +1
C 12.59684734 +1 -1.29180009 +1 0.97273317 +1
C 11.40734259 +1 -0.51250525 +1 0.58463983 +1
C 10.28833386 +1 -3.77106836 +1 -1.44859075 +1
C 7.21730109 +1 -3.22127031 +1 -1.39451153 +1
C 6.83116351 +1 -4.46387733 +1 -0.75669775 +1
C 12.40473137 +1 -1.37542334 +1 -1.30333426 +1
C 11.30741787 +1 -0.53451081 +1 -0.78767385 +1
O 10.03295365 +1 -4.13704787 +1 -2.51348748 +1
Rh 9.57874030 +1 1.28922492 +1 -4.49391336 +1
Rh 6.59199665 +1 1.20230516 +1 -4.55654716 +1
Br 10.35230761 +1 -1.06960332 +1 -4.71068785 +1
C 8.09764995 +1 1.09069750 +1 -6.03909414 +1
O 8.65891329 +1 1.10285629 +1 -7.03616878 +1
C 6.33704823 +1 -0.76883253 +1 -4.67048862 +1
C 9.64978085 +1 3.52018065 +1 -4.04841036 +1
C 10.33245790 +1 3.45179462 +1 -5.35414291 +1
C 11.41407656 +1 2.61068445 +1 -5.23093174 +1
C 4.39807746 +1 1.34556388 +1 -4.53107337 +1
C 4.91491799 +1 2.09895096 +1 -5.61335027 +1
C 5.57143291 +1 3.29871215 +1 -5.06266728 +1
C 8.04762380 +1 0.78793489 +1 -3.20975736 +1
C 10.43499447 +1 2.86352874 +1 -3.09083692 +1
C 11.39624020 +1 2.07756624 +1 -3.84437095 +1
C 5.00075964 +1 1.87953545 +1 -3.34009722 +1
C 5.60027599 +1 3.18015731 +1 -3.69128066 +1
O 8.44039545 +1 0.48933319 +1 -2.16698085 +1
Rh 2.62315657 +1 -4.37045366 +1 -4.19202523 +1
Rh -0.00253228 +1 -5.78511294 +1 -4.38109033 +1
Br 2.04917049 +1 -1.93571048 +1 -4.24356566 +1
C 1.24518495 +1 -4.79780161 +1 -5.77616580 +1
O 1.72485792 +1 -4.46013272 +1 -6.75909245 +1
C -1.21376977 +1 -4.20608198 +1 -4.32439691 +1
C 3.84356022 +1 -6.25524901 +1 -3.96182455 +1
C 4.37185371 +1 -5.69745201 +1 -5.22020048 +1
C 4.85921456 +1 -4.43689246 +1 -4.95639912 +1
C -1.84614704 +1 -6.97843942 +1 -4.49103759 +1
C -1.01364649 +1 -7.26991737 +1 -5.60063694 +1
C 0.13685673 +1 -8.05482995 +1 -5.11468644 +1
C 1.05963403 +1 -4.83389959 +1 -2.92847651 +1
C 4.19704853 +1 -5.40236783 +1 -2.90202944 +1
C 4.59618739 +1 -4.15761070 +1 -3.52078948 +1
C -1.07030315 +1 -7.26711226 +1 -3.31682324 +1
C 0.09028819 +1 -8.07378888 +1 -3.73912076 +1
O 1.26700017 +1 -4.45671188 +1 -1.85905468 +1
H 3.40579213 +1 2.16279664 +1 -0.40871511 +1
H 1.68101408 +1 2.35998210 +1 0.08724264 +1
H 2.94864512 +1 2.05277410 +1 1.33820322 +1
H 0.16492557 +1 -2.98331160 +1 -0.06240064 +1
H -1.32842604 +1 -2.19561540 +1 2.06610382 +1
H -3.15499174 +1 -0.43495245 +1 1.09072901 +1
H 5.26253179 +1 0.57315986 +1 0.13044621 +1
H 4.08378004 +1 -0.57261050 +1 2.30308200 +1
H 2.92404032 +1 -2.84983710 +1 1.50443056 +1
H -1.08174431 +1 -2.23264029 +1 -2.28849447 +1
H -3.19685795 +1 -0.68249234 +1 -1.59585144 +1
H 4.25138045 +1 -0.71337435 +1 -2.04387573 +1
H 3.00585870 +1 -2.91681253 +1 -1.20315066 +1
H 13.33635148 +1 -4.32386704 +1 0.57587869 +1
H 13.12707745 +1 -4.35006625 +1 -1.22751726 +1
H 12.00520995 +1 -5.28910462 +1 -0.16705904 +1
H 8.01637025 +1 -1.37762839 +1 -0.44226432 +1
H 7.08491441 +1 -2.37448632 +1 1.85195010 +1
H 6.11466128 +1 -4.85822475 +1 1.35493211 +1
H 14.29317667 +1 -2.04273674 +1 -0.27249359 +1
H 12.91776577 +1 -1.42485419 +1 1.98956987 +1
H 10.76100221 +1 -0.01915105 +1 1.29091290 +1
H 7.31966245 +1 -3.06184553 +1 -2.45005088 +1
H 6.54315175 +1 -5.37375822 +1 -1.25844699 +1
H 12.59214212 +1 -1.54075959 +1 -2.34991911 +1
H 10.56943180 +1 -0.05964870 +1 -1.41266461 +1
H 7.32115430 +1 -1.21396695 +1 -4.82184496 +1
H 5.88514635 +1 -1.08213459 +1 -3.73148294 +1
H 5.67983257 +1 -0.93486054 +1 -5.52328361 +1
H 8.75606708 +1 4.09536318 +1 -3.87297019 +1
H 9.99799049 +1 3.97565931 +1 -6.22593909 +1
H 12.13344322 +1 2.32724182 +1 -5.97186656 +1
H 3.72019283 +1 0.51089806 +1 -4.57939996 +1
H 4.74446757 +1 1.94406428 +1 -6.66362997 +1
H 5.95343343 +1 4.10184854 +1 -5.67012312 +1
H 10.29650976 +1 2.83609766 +1 -2.02785090 +1
H 12.13784423 +1 1.41243082 +1 -3.43176900 +1
H 4.85761686 +1 1.53586234 +1 -2.33084343 +1
H 5.99861139 +1 3.87478262 +1 -2.96971362 +1
H -0.58254051 +1 -3.31930815 +1 -4.40072226 +1
H -1.87870448 +1 -4.30310075 +1 -5.18157577 +1
H -1.74906877 +1 -4.25933742 +1 -3.37745662 +1
H 3.38171824 +1 -7.22509622 +1 -3.88805432 +1
H 4.33844568 +1 -6.21323320 +1 -6.15775602 +1
H 5.31538731 +1 -3.73631194 +1 -5.62666525 +1
H -2.84702707 +1 -6.58305995 +1 -4.51450967 +1
H -1.22957331 +1 -7.10477393 +1 -6.64077606 +1
H 0.86805338 +1 -8.51069554 +1 -5.76180765 +1
H 4.08795073 +1 -5.57602618 +1 -1.84987635 +1
H 4.88336779 +1 -3.25379521 +1 -3.00831521 +1
H -1.36679540 +1 -7.13373857 +1 -2.29186177 +1
H 0.76530199 +1 -8.55775438 +1 -3.05171851 +1
Tv -15.88844921 +1 -4.12872085 +1 0.17532037 +1
Tv -2.50667557 +1 9.71149642 +1 0.12439561 +1
Tv 0.09433272 +1 -0.21794775 +1 9.15152536 +1