SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 01:26:27 2021
No. of days remaining = 364
Empirical Formula: C24 H48 N16 O8 I4 P4 = 104 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
4-Iodo--tetramethyl-tetra-aza-phosphaspiroheptane-2,6-dione (SAKMUM)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -368.58601 KCAL/MOL = -1542.16385 KJ/MOL
H.o.F. per unit cell = -92.14650 KCAL, for 4 unit cells, unit cell = C6 H12 N4 O2 I1 P1
TOTAL ENERGY = -10538.79738 EV
ELECTRONIC ENERGY = -28781400.43585 EV
CORE-CORE REPULSION = 28770861.63847 EV
VOLUME OF UNIT CELL = 1112.757 CUBIC ANGSTROMS
DENSITY = 1.970 GRAMS/CC
A = 8.609 ANGSTROMS
B = 12.463 ANGSTROMS
C = 10.795 ANGSTROMS
ALPHA = 89.982 DEGREES
BETA = 106.072 DEGREES
GAMMA = 91.063 DEGREES
GRADIENT NORM = 28.45543 = 2.79028 PER ATOM
NO. OF FILLED LEVELS = 160
IONIZATION POTENTIAL = 9.036781 EV
HOMO LUMO ENERGIES (EV) = -9.037 -1.063
MOLECULAR WEIGHT = 1320.2586
Pressure required to constrain translation vectors
Tv( 105) Pressure: 0.32 GPa
Tv( 106) Pressure: -0.82 GPa
Tv( 107) Pressure: 0.89 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 7 MINUTES AND 8.938 SECONDS
COMPUTATION TIME = 7 MINUTES AND 4.867 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
4-Iodo--tetramethyl-tetra-aza-phosphaspiroheptane-2,6-dione (SAKMUM)
I -0.08972604 +1 -0.27206170 +1 -0.01523588 +1
P 2.39748642 +1 -0.20409057 +1 -0.08104670 +1
N 2.91421241 +1 1.49258821 +1 -0.13388009 +1
N 2.88903663 +1 0.23394978 +1 1.64825558 +1
N 2.95830694 +1 -1.89296904 +1 -0.06440838 +1
N 2.81708018 +1 -0.60328529 +1 -1.81841482 +1
O 3.69787467 +1 2.47826284 +1 1.89052234 +1
O 3.59528786 +1 -2.82579291 +1 -2.18466042 +1
C 3.75991474 +1 2.17953550 +1 -1.12959043 +1
C 3.25087063 +1 1.55157726 +1 1.26603284 +1
C 2.30193102 +1 -0.02434882 +1 2.96918910 +1
C 3.96693979 +1 -2.49510002 +1 0.83015566 +1
C 3.20421560 +1 -1.90920103 +1 -1.50313601 +1
C 2.33637832 +1 -0.21771409 +1 -3.14597409 +1
H 4.17362501 +1 3.09739698 +1 -0.65959954 +1
H 4.60855639 +1 1.59513911 +1 -1.53246969 +1
H 3.12050710 +1 2.48049300 +1 -1.98893153 +1
H 3.02081330 +1 0.34314550 +1 3.73962328 +1
H 1.33807842 +1 0.48226817 +1 3.14486309 +1
H 2.16965636 +1 -1.10909514 +1 3.12817789 +1
H 4.17111432 +1 -3.51874074 +1 0.45691656 +1
H 4.93641896 +1 -1.95702193 +1 0.88559273 +1
H 3.57446698 +1 -2.57406758 +1 1.85993607 +1
H 3.10754843 +1 -0.53192652 +1 -3.89010900 +1
H 1.37260974 +1 -0.67147613 +1 -3.42376655 +1
H 2.24247201 +1 0.88254498 +1 -3.23295985 +1
I 2.65523797 +1 -4.74303850 +1 4.38093102 +1
P 1.63782421 +1 -6.91524333 +1 5.05864719 +1
N -0.04201152 +1 -6.94210159 +1 4.48706574 +1
N 1.63906141 +1 -7.93143143 +1 3.51070142 +1
N 2.89598091 +1 -7.81770663 +1 5.93452947 +1
N 1.27034277 +1 -6.67543744 +1 6.83731473 +1
O -0.51979068 +1 -8.16810286 +1 2.49795548 +1
O 2.84759598 +1 -7.65503022 +1 8.33282003 +1
C -1.29215525 +1 -7.13574532 +1 5.24703873 +1
C 0.24057337 +1 -7.76963339 +1 3.34292340 +1
C 2.52454439 +1 -8.00813544 +1 2.34211539 +1
C 3.27088058 +1 -9.23231725 +1 5.73604069 +1
C 2.38068065 +1 -7.41928151 +1 7.24526646 +1
C 0.66240016 +1 -5.63158122 +1 7.66247039 +1
H -2.08990530 +1 -7.41550193 +1 4.52656330 +1
H -1.26498084 +1 -7.90821455 +1 6.03765345 +1
H -1.57656407 +1 -6.17104661 +1 5.72317263 +1
H 2.20813154 +1 -8.88641564 +1 1.73168024 +1
H 2.49001790 +1 -7.11852037 +1 1.69057554 +1
H 3.56910680 +1 -8.18123576 +1 2.65538710 +1
H 4.03113343 +1 -9.47810791 +1 6.50487923 +1
H 2.44275082 +1 -9.96466665 +1 5.83470063 +1
H 3.72417310 +1 -9.38482680 +1 4.73964090 +1
H 0.39237693 +1 -6.08734597 +1 8.64381058 +1
H 1.31664711 +1 -4.76608740 +1 7.84792742 +1
H -0.27943977 +1 -5.26540883 +1 7.21113681 +1
I 0.79719297 +1 -4.54517535 +1 -0.39318941 +1
P -1.68874807 +1 -4.62167287 +1 -0.43668408 +1
N -2.15468724 +1 -6.33717409 +1 -0.41124582 +1
N -2.12827993 +1 -5.05804311 +1 -2.17691947 +1
N -2.26191197 +1 -2.93429813 +1 -0.47014847 +1
N -2.18827358 +1 -4.23694725 +1 1.28115402 +1
O -2.84477369 +1 -7.32432920 +1 -2.47127479 +1
O -3.01311083 +1 -2.02714344 +1 1.62112083 +1
C -2.99773620 +1 -7.05631323 +1 0.56189007 +1
C -2.45259433 +1 -6.39158266 +1 -1.81788378 +1
C -1.53867029 +1 -4.75976847 +1 -3.48854908 +1
C -3.20555229 +1 -2.30912705 +1 -1.41693461 +1
C -2.57973931 +1 -2.93240539 +1 0.95015347 +1
C -1.70622611 +1 -4.58653814 +1 2.61947558 +1
H -3.39475680 +1 -7.97169164 +1 0.07410237 +1
H -3.85771830 +1 -6.49181882 +1 0.96924973 +1
H -2.35695979 +1 -7.36424942 +1 1.41769592 +1
H -2.24408229 +1 -5.12898267 +1 -4.26946199 +1
H -0.56142210 +1 -5.24062315 +1 -3.66397989 +1
H -1.43004897 +1 -3.66938583 +1 -3.62664863 +1
H -3.47947472 +1 -1.31542435 +1 -1.00838034 +1
H -4.14727047 +1 -2.86821558 +1 -1.59502867 +1
H -2.72077165 +1 -2.15672612 +1 -2.39713085 +1
H -2.50510385 +1 -4.30564335 +1 3.34649813 +1
H -0.77541762 +1 -4.07601616 +1 2.91276982 +1
H -1.54995141 +1 -5.67730035 +1 2.72166553 +1
I 5.14246124 +1 -9.77185764 +1 -1.48954721 +1
P 6.13374183 +1 -7.56930006 +1 -2.09883578 +1
N 7.80580868 +1 -7.56742438 +1 -1.50577838 +1
N 6.11932122 +1 -6.59585979 +1 -0.52296321 +1
N 4.88771654 +1 -6.64001496 +1 -2.95960035 +1
N 6.51897204 +1 -7.76020426 +1 -3.88105120 +1
O 8.26102846 +1 -6.41616086 +1 0.53402245 +1
O 4.97604808 +1 -6.70056118 +1 -5.35930417 +1
C 9.06424878 +1 -7.37358287 +1 -2.24970040 +1
C 7.51414323 +1 -6.77523093 +1 -0.34057849 +1
C 5.21890921 +1 -6.53732794 +1 0.63559298 +1
C 4.46275892 +1 -5.24828544 +1 -2.71104843 +1
C 5.42039509 +1 -6.98713119 +1 -4.27386713 +1
C 7.07713545 +1 -8.81890277 +1 -4.72340067 +1
H 9.85776859 +1 -7.10930867 +1 -1.51918877 +1
H 9.04798228 +1 -6.59374710 +1 -3.03336462 +1
H 9.34466165 +1 -8.33572889 +1 -2.73283039 +1
H 5.52426977 +1 -5.66721983 +1 1.26147215 +1
H 5.24662357 +1 -7.43658313 +1 1.27410005 +1
H 4.17767329 +1 -6.36361063 +1 0.31221793 +1
H 3.74950388 +1 -4.97481567 +1 -3.51503522 +1
H 5.27282530 +1 -4.49068733 +1 -2.71469164 +1
H 3.93542866 +1 -5.16487969 +1 -1.74370468 +1
H 7.33921619 +1 -8.36676664 +1 -5.70772317 +1
H 6.39414646 +1 -9.66356903 +1 -4.90248658 +1
H 8.01515182 +1 -9.21681571 +1 -4.29168396 +1
Tv 0.78717356 +1 3.32945521 +1 7.90000436 +1
Tv -7.00255922 +1 9.65291999 +1 -3.62254506 +1
Tv 8.29522410 +1 3.87662743 +1 -5.71688758 +1