SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 13:45:21 2021
No. of days remaining = 364
Empirical Formula: C32 H32 N16 Fe4 Cl8 = 92 atoms
MERS=(1,1,1) UHF MS=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
catena(Dichloro-bis(mu-2-pyrazine)-iron(ii)) (ZIFRUB)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -408.20595 KCAL/MOL = -1707.93368 KJ/MOL
H.o.F. per unit cell = -102.05149 KCAL, for 4 unit cells, unit cell = C8 H8 N4 Fe1 Cl2
TOTAL ENERGY = -11091.82506 EV
ELECTRONIC ENERGY = -44920729.89906 EV
CORE-CORE REPULSION = 44909638.07400 EV
VOLUME OF UNIT CELL = 921.396 CUBIC ANGSTROMS
DENSITY = 2.068 GRAMS/CC
A = 9.668 ANGSTROMS
B = 9.702 ANGSTROMS
C = 9.834 ANGSTROMS
ALPHA = 89.985 DEGREES
BETA = 90.074 DEGREES
GAMMA = 92.753 DEGREES
GRADIENT NORM = 16.12317 = 1.68096 PER ATOM
(SZ) = 4.000000
(S**2) = 23.374362
NO. OF ALPHA ELECTRONS = 168
NO. OF BETA ELECTRONS = 160
IONIZATION POTENTIAL = 8.463167 EV
ALPHA SOMO LUMO (EV) = -8.463 -2.411
BETA SOMO LUMO (EV) = -8.799 -2.685
MOLECULAR WEIGHT = 1147.7240
Pressure required to constrain translation vectors
Tv( 93) Pressure: 0.54 GPa
Tv( 94) Pressure: 0.61 GPa
Tv( 95) Pressure: 0.63 GPa
SCF CALCULATIONS = 22
WALL-CLOCK TIME = 11 MINUTES AND 35.855 SECONDS
COMPUTATION TIME = 11 MINUTES AND 22.759 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) UHF MS=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
catena(Dichloro-bis(mu-2-pyrazine)-iron(ii)) (ZIFRUB)
Fe 0.07332886 +1 -0.17574364 +1 -0.01657751 +1
Cl 0.81931096 +1 -2.33421286 +1 -6.67687164 +1
N -4.70716339 +1 -1.68284783 +1 -0.03905162 +1
C -4.30349062 +1 -0.67196448 +1 0.76835135 +1
C -3.78588364 +1 -2.27975881 +1 -0.84102612 +1
H -5.05238858 +1 -0.20597408 +1 1.44123620 +1
H -4.12313479 +1 -3.09778581 +1 -1.50313868 +1
Cl -0.61690034 +1 2.04613332 +1 -6.69685931 +1
N -0.00249283 +1 -0.09750222 +1 4.70624158 +1
N 0.10286363 +1 -0.13105578 +1 -4.73997232 +1
N 4.82030733 +1 1.43026686 +1 -0.00039675 +1
C -2.96482122 +1 -0.24116634 +1 0.76050789 +1
C -2.44864807 +1 -1.85723149 +1 -0.82008605 +1
C -0.56570810 +1 -1.13193335 +1 3.98408815 +1
C 0.58393012 +1 0.91024460 +1 3.96808174 +1
N -2.04685954 +1 -0.84273191 +1 -0.02287747 +1
H -2.62270284 +1 0.59587324 +1 1.39960528 +1
H -1.67674960 +1 -2.32561673 +1 -1.45875335 +1
C -0.52741400 +1 -1.17255149 +1 2.61217153 +1
H -1.04554273 +1 -1.93947016 +1 4.56070562 +1
C 0.62721134 +1 0.87858807 +1 2.59576267 +1
H 1.00184039 +1 1.75847297 +1 4.53150329 +1
N 0.06493332 +1 -0.16153661 +1 1.86420362 +1
H -0.96849991 +1 -2.01160151 +1 2.05189308 +1
H 1.11683581 +1 1.67627556 +1 2.01923256 +1
Fe 0.10192876 +1 -0.14033073 +1 -6.69897317 +1
C 1.17367255 +1 -0.60566658 +1 -4.00752108 +1
C -0.97672827 +1 0.32573053 +1 -4.01157452 +1
H 2.04555932 +1 -0.96746616 +1 -4.57679957 +1
H -1.82126727 +1 0.74048812 +1 -4.58256390 +1
C 1.16305773 +1 -0.64255745 +1 -2.63479877 +1
C -0.99677153 +1 0.29455256 +1 -2.63857288 +1
C 3.90362288 +1 1.99666917 +1 -0.82257441 +1
C 4.42261003 +1 0.41978269 +1 0.81732228 +1
N 0.07777009 +1 -0.18415248 +1 -1.89691003 +1
H 2.01918075 +1 -1.03913484 +1 -2.06754725 +1
H -1.87224345 +1 0.64349530 +1 -2.07274920 +1
C 2.56704596 +1 1.55971560 +1 -0.81054324 +1
H 4.23801527 +1 2.80096438 +1 -1.50935866 +1
C 3.09215187 +1 -0.02207570 +1 0.80194993 +1
H 5.17573291 +1 -0.03419242 +1 1.48707293 +1
N 2.17393261 +1 0.54896278 +1 -0.00906459 +1
H 1.80169158 +1 2.02581354 +1 -1.46078646 +1
H 2.74078048 +1 -0.84065759 +1 1.45673712 +1
Cl 0.78956202 +1 -2.34408600 +1 0.00088900 +1
Cl -0.64158641 +1 1.99702543 +1 -0.03809541 +1
Fe 4.94070016 +1 -3.71540556 +1 -3.31045554 +1
Cl 4.21715893 +1 -1.51818915 +1 -3.33693036 +1
N 4.92844185 +1 -3.71273018 +1 -1.42483436 +1
C 5.99039659 +1 -4.21952064 +1 -0.68537985 +1
C 3.85519986 +1 -3.22997010 +1 -0.68578237 +1
H 6.86009801 +1 -4.58244547 +1 -1.25362049 +1
H 3.01540747 +1 -2.80658091 +1 -1.25707441 +1
Cl 2.61211879 +1 3.41226720 +1 -3.37930062 +1
N 2.86384112 +1 -4.46002297 +1 -3.33206198 +1
N 0.34660267 +1 -5.23492736 +1 3.36475610 +1
N -1.75930122 +1 -5.87691589 +1 1.45807753 +1
C 5.97486429 +1 -4.24420967 +1 0.68924643 +1
C 3.84107029 +1 -3.27987285 +1 0.68813627 +1
C 1.94159433 +1 -3.87134750 +1 -4.12253490 +1
C 2.47519052 +1 -5.48890255 +1 -2.54825652 +1
N 4.90474540 +1 -3.77190790 +1 1.41699543 +1
H 6.82770877 +1 -4.65361305 +1 1.25342000 +1
H 2.96719690 +1 -2.92410964 +1 1.25660150 +1
C 0.60943912 +1 -4.31426178 +1 -4.13552902 +1
H 2.27970747 +1 -3.03654923 +1 -4.76529602 +1
C 1.13807183 +1 -5.91496028 +1 -2.53370098 +1
H 3.24827018 +1 -5.96874000 +1 -1.92052253 +1
Fe -1.69607883 +1 -5.96465531 +1 -3.32197470 +1
N 0.20934807 +1 -5.33341101 +1 -3.33475686 +1
H -0.13216047 +1 -3.85012458 +1 -4.80909250 +1
H 0.80601216 +1 -6.72351136 +1 -1.85688315 +1
C 0.74658071 +1 -4.22198960 +1 4.16311786 +1
C 1.26643872 +1 -5.83120560 +1 2.57618666 +1
H -0.01859993 +1 -3.75018043 +1 4.80919530 +1
H 0.92470753 +1 -6.66845470 +1 1.94031016 +1
C 2.08397708 +1 -3.79652055 +1 4.17911757 +1
C 2.59971655 +1 -5.39058385 +1 2.56655524 +1
C -2.32243544 +1 -6.91562160 +1 0.72966523 +1
C -1.16109937 +1 -4.87148672 +1 0.71146402 +1
N 3.00858384 +1 -4.38126923 +1 3.37590846 +1
H 2.40977328 +1 -2.98445528 +1 4.85247379 +1
H 3.34187142 +1 -5.84370754 +1 1.88359886 +1
C -2.28586701 +1 -6.94656906 +1 -0.64232286 +1
H -2.81824597 +1 -7.71167451 +1 1.30701451 +1
C -1.10799831 +1 -4.92073664 +1 -0.65957227 +1
H -0.72899211 +1 -4.03076412 +1 1.27601234 +1
N -1.68339286 +1 -5.94891792 +1 -1.38693388 +1
H -2.73618127 +1 -7.78280754 +1 -1.19867648 +1
H -0.60164361 +1 -4.12907817 +1 -1.23331510 +1
Cl -2.38202293 +1 -3.83302029 +1 -3.34767082 +1
Cl -4.07366897 +1 1.24905707 +1 -3.39811445 +1
Tv 6.61390931 +1 2.20481828 +1 6.69877541 +1
Tv -6.71545355 +1 -2.14676340 +1 6.66452616 +1
Tv -3.06180885 +1 9.34532536 +1 -0.07125812 +1