SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 02:51:48 2021
No. of days remaining = 363
Empirical Formula: Fe24 Cl72 = 96 atoms
MERS=(1,2,2) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iron(iii) trichloride (FeCl3)
h=-95.5 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2290.22690 KCAL/MOL = -9582.30933 KJ/MOL
H.o.F. per unit cell = -95.42612 KCAL, for 24 unit cells, unit cell = Fe1 Cl3
TOTAL ENERGY = -28856.35412 EV
ELECTRONIC ENERGY = -128336551.02368 EV
CORE-CORE REPULSION = 128307694.66956 EV
VOLUME OF UNIT CELL = 412.183 CUBIC ANGSTROMS
DENSITY = 3.921 GRAMS/CC
A = 14.927 ANGSTROMS
B = 5.637 ANGSTROMS
C = 5.630 ANGSTROMS
ALPHA = 119.524 DEGREES
BETA = 90.012 DEGREES
GAMMA = 89.832 DEGREES
VOLUME OF CLUSTER = 1648.73197 ANGSTROMS**3 = 992.889 CM**3/MOLE
GRADIENT NORM = 30.62455 = 3.12561 PER ATOM
(SZ) = 0.000000
(S**2) = 21.579340
NO. OF ALPHA ELECTRONS = 348
NO. OF BETA ELECTRONS = 348
IONIZATION POTENTIAL = 8.838145 EV
ALPHA SOMO LUMO (EV) = -8.838 -5.114
BETA SOMO LUMO (EV) = -10.565 -5.691
MOLECULAR WEIGHT = 3892.9440
Pressure required to constrain translation vectors
Tv( 97) Pressure: 1.21 GPa
Tv( 98) Pressure: 0.65 GPa
Tv( 99) Pressure: 0.74 GPa
SCF CALCULATIONS = 23
WALL-CLOCK TIME = 2 HOURS 9 MINUTES AND 23.646 SECONDS
COMPUTATION TIME = 2 HOURS 8 MINUTES AND 27.856 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iron(iii) trichloride (FeCl3)
h=-95.5 hr=crc
Fe -0.80928903 +1 0.01711643 +1 0.01784518 +1
Fe -0.74926362 +1 3.30558138 +1 0.00133500 +1
Fe -5.82331583 +1 -1.57604323 +1 2.84761609 +1
Fe -5.76887518 +1 1.70703304 +1 2.83206073 +1
Fe -10.78531673 +1 -3.14317360 +1 0.03383544 +1
Cl -7.03610964 +1 0.11535153 +1 3.74348706 +1
Cl -7.06839307 +1 -1.61032867 +1 0.92577752 +1
Cl -7.08148927 +1 -3.22886028 +1 3.85435933 +1
Cl -4.57116529 +1 0.10464559 +1 1.89222617 +1
Cl -4.58920804 +1 -3.23279269 +1 1.85885910 +1
Cl -4.59975855 +1 -1.62601564 +1 4.75273320 +1
Cl -12.01779971 +1 -1.46177908 +1 0.93729638 +1
Cl -12.00825909 +1 -3.12350450 +1 -1.83967477 +1
Cl -12.03036852 +1 -4.80969415 +1 0.96592043 +1
Cl -9.52177069 +1 -1.44913187 +1 -0.91017811 +1
Cl -9.56022246 +1 -4.80796006 +1 -0.88008804 +1
Cl -9.55594850 +1 -3.16693043 +1 1.89717334 +1
Cl -2.00011005 +1 1.71443950 +1 0.92090525 +1
Cl -2.05403647 +1 -0.03022084 +1 -1.89871286 +1
Cl -2.05861111 +1 -1.62840941 +1 1.03381651 +1
Cl 0.44874139 +1 1.69244160 +1 -0.94426714 +1
Cl 0.44046108 +1 -1.63322466 +1 -0.96715025 +1
Cl 0.43414015 +1 -0.03005750 +1 1.91645964 +1
Fe -10.73515627 +1 0.09871488 +1 -0.00339669 +1
Fe -0.76385120 +1 0.04274515 +1 -5.62069527 +1
Fe -0.72386611 +1 3.32952159 +1 -5.63688991 +1
Fe -5.78347540 +1 -1.54849317 +1 -2.78507764 +1
Fe -5.71414160 +1 1.73745933 +1 -2.79751767 +1
Fe -10.75537216 +1 -3.12628275 +1 -5.62437565 +1
Cl -6.97185294 +1 0.14706731 +1 -1.86300161 +1
Cl -7.05147663 +1 -1.57006166 +1 -4.69350771 +1
Cl -7.05666820 +1 -3.19187248 +1 -1.77799104 +1
Cl -4.52205329 +1 0.12768958 +1 -3.73065362 +1
Cl -4.56267768 +1 -3.20066373 +1 -3.77807996 +1
Cl -4.55622761 +1 -1.61503341 +1 -0.87977023 +1
Cl -11.95368386 +1 -1.44403366 +1 -4.67314006 +1
Cl -11.96938092 +1 -3.12436769 +1 -7.53554627 +1
Cl -11.99433416 +1 -4.78193954 +1 -4.69062404 +1
Cl -9.50697873 +1 -1.49225992 +1 -6.57223561 +1
Cl -9.54264873 +1 -4.80917029 +1 -6.55555803 +1
Cl -9.55026522 +1 -3.13190042 +1 -3.70337338 +1
Cl -1.97462626 +1 1.73194556 +1 -4.72741702 +1
Cl -2.02199499 +1 0.01069255 +1 -7.53091004 +1
Cl -2.01627818 +1 -1.61005963 +1 -4.61485319 +1
Cl 0.49090239 +1 1.72672462 +1 -6.56873401 +1
Cl 0.47508045 +1 -1.61124878 +1 -6.61276796 +1
Cl 0.46395967 +1 -0.01230455 +1 -3.70825313 +1
Fe -10.71445765 +1 0.16527538 +1 -5.61558827 +1
Fe -0.72311500 +1 4.90136450 +1 2.80853774 +1
Fe -0.70522914 +1 8.17448064 +1 2.80748823 +1
Fe -5.76415347 +1 3.30428825 +1 5.63402112 +1
Fe -5.72294094 +1 6.58051513 +1 5.63585606 +1
Fe -10.72413917 +1 1.69756489 +1 2.79629489 +1
Cl -6.97859039 +1 4.98683856 +1 6.54672836 +1
Cl -7.02111003 +1 3.28369291 +1 3.71741425 +1
Cl -6.99561854 +1 1.63373028 +1 6.64728561 +1
Cl -4.52340718 +1 4.98851441 +1 4.68128524 +1
Cl -4.53331873 +1 1.65353586 +1 4.64258821 +1
Cl -4.52428584 +1 3.25273485 +1 7.53035981 +1
Cl -11.94904291 +1 3.34933190 +1 3.73958024 +1
Cl -11.97167192 +1 1.65730206 +1 0.85225533 +1
Cl -11.98083344 +1 0.10407666 +1 3.73009869 +1
Cl -9.48297235 +1 3.29892965 +1 1.84890736 +1
Cl -9.48418746 +1 0.05028671 +1 1.83685356 +1
Cl -9.50951749 +1 1.71339641 +1 4.71839912 +1
Cl -1.94745318 +1 6.57424731 +1 3.71388017 +1
Cl -1.98202471 +1 4.88505983 +1 0.90085587 +1
Cl -1.99336028 +1 3.25684221 +1 3.80844081 +1
Cl 0.53051042 +1 6.59148529 +1 1.87050266 +1
Cl 0.51134366 +1 3.24888431 +1 1.80341267 +1
Cl 0.50444014 +1 4.83957491 +1 4.71121907 +1
Fe -10.69302563 +1 4.97642172 +1 2.81278538 +1
Fe -0.73016343 +1 4.94325026 +1 -2.82694899 +1
Fe -0.68405979 +1 8.21166419 +1 -2.82327715 +1
Fe -5.74627633 +1 3.35017741 +1 0.00657475 +1
Fe -5.71480849 +1 6.62282514 +1 0.00730440 +1
Fe -10.71074976 +1 1.75967173 +1 -2.83296400 +1
Cl -6.97039502 +1 5.02585352 +1 0.91820817 +1
Cl -6.97766013 +1 3.31410257 +1 -1.92431830 +1
Cl -6.99815840 +1 1.68231921 +1 0.99866029 +1
Cl -4.49899643 +1 5.03505475 +1 -0.93513007 +1
Cl -4.49167058 +1 1.70737344 +1 -0.97877757 +1
Cl -4.52136471 +1 3.28444951 +1 1.90823690 +1
Cl -11.92422324 +1 3.29676223 +1 -1.92301741 +1
Cl -11.96047597 +1 1.80350903 +1 -4.67461085 +1
Cl -11.95577142 +1 0.15748730 +1 -1.86765451 +1
Cl -9.42019645 +1 3.31228087 +1 -3.77068075 +1
Cl -9.48533457 +1 0.19136387 +1 -3.67469918 +1
Cl -9.49529725 +1 1.69746629 +1 -0.94923471 +1
Cl -1.93756017 +1 6.61905521 +1 -1.91631675 +1
Cl -1.96658234 +1 4.91130084 +1 -4.75530359 +1
Cl -1.98707545 +1 3.29713458 +1 -1.81480628 +1
Cl 0.53074130 +1 6.62277107 +1 -3.77731325 +1
Cl 0.50524530 +1 3.29163005 +1 -3.81396713 +1
Cl 0.52285035 +1 4.86185430 +1 -0.93317539 +1
Fe -10.65721825 +1 4.97396754 +1 -2.84836447 +1
Tv 14.92665028 +1 -0.14505647 +1 0.01879313 +1
Tv 0.04784253 +1 0.05598295 +1 -11.27334730 +1
Tv 0.08555825 +1 9.76902995 +1 5.59750731 +1