SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 01:38:58 2021
No. of days remaining = 364
Empirical Formula: C28 H36 N20 O4 = 88 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
9-(2-Hydroxyethyl)adenine (FABFUJ)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -106.69521 KCAL/MOL = -446.41278 KJ/MOL
H.o.F. per unit cell = -26.67380 KCAL, for 4 unit cells, unit cell = C7 H9 N5 O1
TOTAL ENERGY = -8831.02980 EV
ELECTRONIC ENERGY = -23491910.16501 EV
CORE-CORE REPULSION = 23483079.13521 EV
VOLUME OF UNIT CELL = 830.311 CUBIC ANGSTROMS
DENSITY = 1.433 GRAMS/CC
A = 7.595 ANGSTROMS
B = 8.151 ANGSTROMS
C = 13.558 ANGSTROMS
ALPHA = 89.357 DEGREES
BETA = 93.589 DEGREES
GAMMA = 97.593 DEGREES
GRADIENT NORM = 12.39444 = 1.32125 PER ATOM
NO. OF FILLED LEVELS = 136
IONIZATION POTENTIAL = 9.479524 EV
HOMO LUMO ENERGIES (EV) = -9.480 -1.023
MOLECULAR WEIGHT = 716.7240
Pressure required to constrain translation vectors
Tv( 89) Pressure: 0.11 GPa
Tv( 90) Pressure: 0.16 GPa
Tv( 91) Pressure: 0.39 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 2 MINUTES AND 55.871 SECONDS
COMPUTATION TIME = 2 MINUTES AND 54.720 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
9-(2-Hydroxyethyl)adenine (FABFUJ)
O -0.01622030 +1 0.09178298 +1 -0.49446992 +1
C -4.03191397 +1 -4.11344068 +1 -2.50833197 +1
N -5.09335858 +1 -3.28089367 +1 -2.46907102 +1
C -4.78911741 +1 -1.98140876 +1 -2.74076770 +1
C -3.46231379 +1 -1.51323015 +1 -3.03707098 +1
C -2.43126172 +1 -2.49776073 +1 -3.12574076 +1
N -1.17145072 +1 -2.23786653 +1 -3.51593021 +1
N -3.49951344 +1 -0.13363110 +1 -3.21347434 +1
C -4.77282274 +1 0.23830869 +1 -3.05569741 +1
N -5.60378634 +1 -0.86226993 +1 -2.76542176 +1
C -7.05563839 +1 -0.83660778 +1 -2.67887282 +1
C -7.67293236 +1 -1.82188104 +1 -3.69576797 +1
O -9.06003230 +1 -1.61977399 +1 -3.75227477 +1
H -0.86791581 +1 -1.27713021 +1 -3.68926944 +1
H -0.44877565 +1 -2.95091743 +1 -3.47028556 +1
H -5.16315492 +1 1.24945903 +1 -3.13334441 +1
H -7.42524672 +1 0.20268698 +1 -2.86394694 +1
H -7.23089417 +1 -1.71638416 +1 -4.70304519 +1
H -9.28460610 +1 -0.74045142 +1 -4.14424854 +1
N -2.75937715 +1 -3.80125729 +1 -2.83558645 +1
N 4.15467948 +1 -2.03142097 +1 -0.25970358 +1
C 2.90372810 +1 -1.63632955 +1 -0.58273334 +1
N 1.79594062 +1 -2.40377731 +1 -0.64986845 +1
C 2.02301388 +1 -3.72454639 +1 -0.40384658 +1
C 3.31485983 +1 -4.27771957 +1 -0.09979234 +1
C 4.40844221 +1 -3.36195379 +1 -0.02113647 +1
N 5.67084873 +1 -3.70810730 +1 0.28121177 +1
N 3.18927817 +1 -5.65399575 +1 0.06645667 +1
C 1.89606651 +1 -5.94340876 +1 -0.10670482 +1
N 1.14138168 +1 -4.79174279 +1 -0.40390189 +1
C -0.30835657 +1 -4.71522528 +1 -0.49944526 +1
C -0.85112536 +1 -3.84580762 +1 0.65546006 +1
O -2.24501904 +1 -3.96568125 +1 0.72313929 +1
H 5.91653658 +1 -4.66041652 +1 0.51947211 +1
H 6.43385372 +1 -3.04042129 +1 0.19764652 +1
H 1.43953019 +1 -6.92722554 +1 -0.04061737 +1
H -0.74758381 +1 -5.74213330 +1 -0.46498406 +1
H -0.39301157 +1 -4.11112598 +1 1.62528242 +1
H -2.53162021 +1 -4.86539557 +1 1.01246330 +1
N 0.36868851 +1 0.20356292 +1 -4.14610619 +1
C 1.64759148 +1 -0.21522953 +1 -4.30596952 +1
N 2.76539811 +1 0.50128751 +1 -4.08826803 +1
C 2.52440504 +1 1.78209459 +1 -3.69090606 +1
C 1.21755788 +1 2.35446351 +1 -3.52000562 +1
C 0.10538702 +1 1.48604251 +1 -3.73093037 +1
N -1.18506169 +1 1.85474352 +1 -3.60388679 +1
N 1.35344386 +1 3.69351724 +1 -3.16521155 +1
C 2.66580288 +1 3.93953262 +1 -3.10006356 +1
N 3.42444596 +1 2.79236372 +1 -3.40910397 +1
C 4.87118793 +1 2.66464293 +1 -3.44375331 +1
C 5.40307916 +1 2.35335594 +1 -2.02513368 +1
O 6.79473916 +1 2.17025042 +1 -2.11980023 +1
H -1.43704694 +1 2.71387025 +1 -3.12652347 +1
H -1.93314205 +1 1.17638299 +1 -3.72547738 +1
H 3.12911009 +1 4.88779987 +1 -2.83790632 +1
H 5.32661020 +1 3.59893412 +1 -3.84963811 +1
H 5.16048246 +1 3.15833969 +1 -1.31381434 +1
H 7.27037498 +1 3.00844621 +1 -1.90234187 +1
N -6.28313004 +1 2.20715651 +1 1.59491045 +1
C -4.99142815 +1 2.57757718 +1 1.76732479 +1
N -3.90145830 +1 1.81180964 +1 1.57794910 +1
C -4.19297806 +1 0.53784554 +1 1.19230350 +1
C -5.51820954 +1 0.01804041 +1 1.00048033 +1
C -6.59903131 +1 0.92806592 +1 1.20558638 +1
N -7.90085955 +1 0.60371688 +1 1.09665853 +1
N -5.43237661 +1 -1.32556244 +1 0.64228448 +1
C -4.13077377 +1 -1.62668734 +1 0.60682905 +1
N -3.33090458 +1 -0.51569867 +1 0.94935695 +1
C -1.88199638 +1 -0.41832932 +1 0.92026982 +1
C -1.41521140 +1 -0.03549608 +1 -0.50458887 +1
H -8.18160337 +1 -0.27378456 +1 0.65649981 +1
H -8.62853764 +1 1.29945087 +1 1.23711215 +1
H -3.70211942 +1 -2.59432478 +1 0.35390566 +1
H -1.43087464 +1 -1.38744172 +1 1.24541059 +1
H -1.73363594 +1 -0.78061257 +1 -1.25167645 +1
H 0.41613205 +1 -0.78987810 +1 -0.61028468 +1
H -4.82529207 +1 3.62333853 +1 2.08982775 +1
H -7.37886483 +1 -1.10370174 +1 -1.64001268 +1
H -7.57024814 +1 -2.86886023 +1 -3.34843206 +1
H -0.60291633 +1 -4.28400153 +1 -1.48967410 +1
H -0.68584196 +1 -2.76785615 +1 0.45415456 +1
H 5.16409128 +1 1.84261596 +1 -4.14690538 +1
H 5.01416723 +1 1.39529622 +1 -1.63203048 +1
H -1.53576326 +1 0.34766498 +1 1.66011022 +1
H -1.78499354 +1 0.96251650 +1 -0.80758011 +1
H -4.22304363 +1 -5.17242760 +1 -2.25430957 +1
H 2.77755990 +1 -0.56063405 +1 -0.80643025 +1
H 1.77822964 +1 -1.26134280 +1 -4.64092413 +1
Tv -0.43528275 +1 -0.40837794 +1 -7.57160991 +1
Tv 0.28725119 +1 8.12174671 +1 0.62583945 +1
Tv 13.55316967 +1 -0.33369742 +1 0.09018037 +1