SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 00:02:21 2021
No. of days remaining = 365
Empirical Formula: C48 H48 N8 = 104 atoms
MERS=(1,1,2) Z=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
1,2-bis(4-Pyridyl)ethane (ZEXKIW)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 87.70531 KCAL/MOL = 366.95901 KJ/MOL
H.o.F. per unit cell = 21.92633 KCAL, for 4 unit cells, unit cell = C12 H12 N2
TOTAL ENERGY = -8032.91594 EV
ELECTRONIC ENERGY = -26938943.42652 EV
CORE-CORE REPULSION = 26930910.51058 EV
VOLUME OF UNIT CELL = 451.476 CUBIC ANGSTROMS
DENSITY = 1.355 GRAMS/CC
A = 10.907 ANGSTROMS
B = 8.462 ANGSTROMS
C = 4.928 ANGSTROMS
ALPHA = 90.281 DEGREES
BETA = 96.988 DEGREES
GAMMA = 89.681 DEGREES
VOLUME OF CLUSTER = 902.95222 ANGSTROMS**3 = 543.770 CM**3/MOLE
GRADIENT NORM = 14.59721 = 1.43137 PER ATOM
NO. OF FILLED LEVELS = 140
IONIZATION POTENTIAL = 10.602043 EV
HOMO LUMO ENERGIES (EV) = -10.602 -0.898
MOLECULAR WEIGHT = 736.9608
Pressure required to constrain translation vectors
Tv( 105) Pressure: 0.80 GPa
Tv( 106) Pressure: 0.08 GPa
Tv( 107) Pressure: 0.55 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 3 MINUTES AND 53.578 SECONDS
COMPUTATION TIME = 3 MINUTES AND 51.758 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) Z=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
1,2-bis(4-Pyridyl)ethane (ZEXKIW)
C 0.07526003 +1 0.08545856 +1 -0.37407644 +1
C 2.46193131 +1 -0.03258306 +1 -0.11397437 +1
C 1.30334167 +1 0.73725484 +1 -0.23386919 +1
C 0.05375879 +1 -1.31043304 +1 -0.37512241 +1
N 1.16645628 +1 -2.05953355 +1 -0.24941615 +1
C 2.34951433 +1 -1.42743716 +1 -0.12174228 +1
C 1.36376755 +1 2.22937613 +1 -0.19926755 +1
H 2.39092823 +1 2.59846913 +1 -0.40641649 +1
H 0.73214656 +1 2.66550247 +1 -1.00639801 +1
H 3.43920855 +1 0.43631740 +1 -0.01825720 +1
H 3.22777704 +1 -2.08041450 +1 -0.00878552 +1
H -0.88568471 +1 -1.86822311 +1 -0.47002643 +1
H -0.85289878 +1 0.65029677 +1 -0.47203091 +1
C 0.89037121 +1 2.73669088 +1 1.17537488 +1
C 0.98975362 +1 4.22677025 +1 1.22548158 +1
H -0.14794776 +1 2.39106361 +1 1.36846233 +1
H 1.50164898 +1 2.27488031 +1 1.98425007 +1
C 2.23803280 +1 4.85167129 +1 1.29768606 +1
C -0.15634778 +1 5.02331878 +1 1.18089629 +1
C 2.29260972 +1 6.24705937 +1 1.30462121 +1
H 3.15684796 +1 4.26481252 +1 1.34599185 +1
C -0.01115156 +1 6.41529201 +1 1.18472653 +1
H -1.14789776 +1 4.57753278 +1 1.13947358 +1
N 1.19095036 +1 7.02087092 +1 1.24511086 +1
H 3.24929142 +1 6.78334280 +1 1.35091648 +1
H -0.87997479 +1 7.08685349 +1 1.11913331 +1
C 2.34676341 +1 -1.78788755 +1 3.73636460 +1
C 1.33235318 +1 -1.18699135 +1 5.82871573 +1
C 1.92060788 +1 -2.15759058 +1 5.01512343 +1
C 2.18216921 +1 -0.46240272 +1 3.32806953 +1
N 1.62522271 +1 0.48095835 +1 4.11293691 +1
C 1.21020822 +1 0.11986539 +1 5.34314363 +1
C 2.10208052 +1 -3.55933588 +1 5.50184586 +1
H 1.53447550 +1 -3.74080108 +1 6.44026895 +1
H 1.68003882 +1 -4.28172075 +1 4.76638227 +1
H 0.97529512 +1 -1.43494235 +1 6.82660963 +1
H 0.78301508 +1 0.92470003 +1 5.95946320 +1
H 2.51461118 +1 -0.12298059 +1 2.33878197 +1
H 2.80467488 +1 -2.51675546 +1 3.06519242 +1
C 3.59454887 +1 -3.85474814 +1 5.73542971 +1
C 3.78270885 +1 -5.29711989 +1 6.07911560 +1
H 4.18374220 +1 -3.57417785 +1 4.83673301 +1
H 3.98633223 +1 -3.20332343 +1 6.54984892 +1
C 3.42164627 +1 -5.77513469 +1 7.34141565 +1
C 4.31427415 +1 -6.19297909 +1 5.14876698 +1
C 3.60655212 +1 -7.12984481 +1 7.62411827 +1
H 2.99440692 +1 -5.11092848 +1 8.09424284 +1
C 4.46553510 +1 -7.53500672 +1 5.51532664 +1
H 4.61165970 +1 -5.86016251 +1 4.15629361 +1
N 4.12112355 +1 -7.99865400 +1 6.73289934 +1
H 3.32802529 +1 -7.55454598 +1 8.59677980 +1
H 4.86491716 +1 -8.28596567 +1 4.81667426 +1
C 3.69107039 +1 2.51503479 +1 -2.80917217 +1
C 6.07834965 +1 2.27926937 +1 -2.67798363 +1
C 4.95423697 +1 3.10668765 +1 -2.72362236 +1
C 3.60063370 +1 1.12128784 +1 -2.82650588 +1
N 4.68089771 +1 0.31828137 +1 -2.76832449 +1
C 5.89822675 +1 0.89168254 +1 -2.69538289 +1
C 5.09006013 +1 4.59362980 +1 -2.66058901 +1
H 6.14345489 +1 4.91373673 +1 -2.81060500 +1
H 4.52145531 +1 5.07483673 +1 -3.48952320 +1
H 7.08161781 +1 2.69731571 +1 -2.62689656 +1
H 6.75017690 +1 0.19813880 +1 -2.63084652 +1
H 2.63015363 +1 0.61126167 +1 -2.87874673 +1
H 2.78771679 +1 3.12570264 +1 -2.85849672 +1
C 4.57957222 +1 5.10661906 +1 -1.30225694 +1
C 4.62236052 +1 6.59977513 +1 -1.27193317 +1
H 3.55257461 +1 4.72742106 +1 -1.11379716 +1
H 5.19686422 +1 4.68120721 +1 -0.47830896 +1
C 5.83955744 +1 7.26830722 +1 -1.11540904 +1
C 3.45334600 +1 7.35312645 +1 -1.39937951 +1
C 5.83850704 +1 8.66445148 +1 -1.09547459 +1
H 6.77546371 +1 6.71663099 +1 -1.01532092 +1
C 3.54426484 +1 8.74938420 +1 -1.37888444 +1
H 2.48458153 +1 6.87065673 +1 -1.51167123 +1
N 4.71570365 +1 9.39720224 +1 -1.22750721 +1
H 6.76695649 +1 9.23642038 +1 -0.97462647 +1
H 2.65791962 +1 9.39101840 +1 -1.49738432 +1
C 5.84134304 +1 0.68838453 +1 0.98826560 +1
C 4.94868696 +1 1.12471626 +1 3.17578273 +1
C 5.48626566 +1 0.22164336 +1 2.25632886 +1
C 5.64333671 +1 2.03788415 +1 0.69005245 +1
N 5.12357864 +1 2.91362486 +1 1.57168679 +1
C 4.78644220 +1 2.46154630 +1 2.79519719 +1
C 5.67754159 +1 -1.21638898 +1 2.61585436 +1
H 5.10823382 +1 -1.48142822 +1 3.53261333 +1
H 5.26301140 +1 -1.87518482 +1 1.81895896 +1
H 4.65484100 +1 0.80135300 +1 4.17232896 +1
H 4.38445899 +1 3.21617160 +1 3.48804547 +1
H 5.91352049 +1 2.45306232 +1 -0.28854031 +1
H 6.26997496 +1 0.01798268 +1 0.24151575 +1
C 7.17163636 +1 -1.52271248 +1 2.81872614 +1
C 7.34816707 +1 -2.92251335 +1 3.31249175 +1
H 7.72308588 +1 -1.35469035 +1 1.86827463 +1
H 7.61579269 +1 -0.79870755 +1 3.54029474 +1
C 6.92871436 +1 -3.28160916 +1 4.59592462 +1
C 7.92690451 +1 -3.90228646 +1 2.50236092 +1
C 7.09629843 +1 -4.60364201 +1 5.01516255 +1
H 6.47209580 +1 -2.54967611 +1 5.26420518 +1
C 8.05085098 +1 -5.20471801 +1 2.99794044 +1
H 8.27504334 +1 -3.66485129 +1 1.49880588 +1
N 7.64594749 +1 -5.55414853 +1 4.23489580 +1
H 6.77261207 +1 -4.93558723 +1 6.00975622 +1
H 8.47290657 +1 -6.01529059 +1 2.38596295 +1
Tv -5.98308144 +1 8.81149698 +1 2.35072598 +1
Tv -4.44246913 +1 -1.05748590 +1 -7.12423339 +1
Tv 7.06994904 +1 4.66172584 +1 -5.04316551 +1