SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 01:38:32 2021
No. of days remaining = 363
Empirical Formula: C24 H56 N8 O16 = 104 atoms
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
l-Alanine
h=-134 hr=nist
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1115.88224 KCAL/MOL = -4668.85128 KJ/MOL
H.o.F. per unit cell = -139.48528 KCAL, for 8 unit cells, unit cell = C3 H7 N1 O2
TOTAL ENERGY = -9931.02306 EV
ELECTRONIC ENERGY = -33323218.18753 EV
CORE-CORE REPULSION = 33313287.16447 EV
VOLUME OF UNIT CELL = 404.634 CUBIC ANGSTROMS
DENSITY = 1.462 GRAMS/CC
A = 5.834 ANGSTROMS
B = 12.167 ANGSTROMS
C = 5.701 ANGSTROMS
ALPHA = 90.092 DEGREES
BETA = 90.181 DEGREES
GAMMA = 89.765 DEGREES
VOLUME OF CLUSTER = 809.26897 ANGSTROMS**3 = 487.353 CM**3/MOLE
GRADIENT NORM = 20.82363 = 2.04192 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 10.934769 EV
HOMO LUMO ENERGIES (EV) = -10.935 0.966
MOLECULAR WEIGHT = 712.7504
Pressure required to constrain translation vectors
Tv( 105) Pressure: -0.02 GPa
Tv( 106) Pressure: -0.07 GPa
Tv( 107) Pressure: 0.19 GPa
SCF CALCULATIONS = 38
WALL-CLOCK TIME = 6 MINUTES AND 45.451 SECONDS
COMPUTATION TIME = 6 MINUTES AND 43.112 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
l-Alanine
h=-134 hr=nist
C 1.21738980 +1 -5.53462971 +1 -1.74077598 +1
C -0.17765000 +1 -3.96024396 +1 3.86107045 +1
C 0.32790888 +1 -2.52820559 +1 3.81523999 +1
N 0.95804170 +1 -4.88086880 +1 4.19724525 +1
O -0.02756208 +1 -5.02308757 +1 1.73606045 +1
O -1.89263678 +1 -3.91649321 +1 2.21310683 +1
H 1.63357698 +1 -4.90167149 +1 3.39650870 +1
H 0.60922051 +1 -5.84001625 +1 4.37298460 +1
H 1.51675295 +1 -4.55069916 +1 5.09939014 +1
H -0.98322688 +1 -4.08963229 +1 4.63061804 +1
H 0.72784308 +1 -2.20729853 +1 4.78879387 +1
H -0.47296334 +1 -1.82181214 +1 3.54342515 +1
H 1.13020464 +1 -2.38666055 +1 3.07298113 +1
C -0.73388179 +1 -4.32668824 +1 2.46588343 +1
C -1.27868337 +1 -8.06857037 +1 4.30099799 +1
C -2.10148073 +1 -7.28345991 +1 3.25303810 +1
C -3.12310146 +1 -6.43895505 +1 3.99580108 +1
N -2.80952756 +1 -8.24766932 +1 2.34793566 +1
O -1.53853355 +1 -9.26160743 +1 4.45855631 +1
O -0.37146260 +1 -7.41839867 +1 4.87617611 +1
H -3.31712405 +1 -8.95674903 +1 2.92655904 +1
H -2.13118400 +1 -8.73215333 +1 1.73185160 +1
H -3.55900273 +1 -7.74373333 +1 1.69762520 +1
H -1.41509101 +1 -6.64977579 +1 2.63171477 +1
H -3.73470611 +1 -5.83757684 +1 3.30772917 +1
H -2.63696618 +1 -5.74090672 +1 4.69687553 +1
H -3.81695464 +1 -7.04837095 +1 4.59704872 +1
C -2.21183434 +1 -5.97168523 +1 9.50439178 +1
C -3.29863097 +1 -6.61770264 +1 8.61383079 +1
C -2.61379961 +1 -7.44203639 +1 7.53713854 +1
N -4.12416896 +1 -5.54226271 +1 7.97520204 +1
O -1.96338218 +1 -4.77810610 +1 9.33372236 +1
O -1.70266189 +1 -6.72312371 +1 10.37242254 +1
H -3.49347711 +1 -4.84301584 +1 7.51801966 +1
H -4.70443204 +1 -5.06057031 +1 8.68641926 +1
H -4.80941590 +1 -5.94052189 +1 7.19024792 +1
H -3.97158489 +1 -7.25253470 +1 9.24874181 +1
H -3.34307332 +1 -7.94117745 +1 6.88212256 +1
H -1.97824767 +1 -8.22959217 +1 7.97466194 +1
H -1.95811249 +1 -6.83744859 +1 6.88998822 +1
C -0.14763083 +1 -5.04150969 +1 -2.27046205 +1
C 1.07605072 +1 -6.99962783 +1 -1.36597143 +1
N 1.59478309 +1 -4.73636982 +1 -0.52898284 +1
O -0.83647863 +1 -4.35100917 +1 -1.51863028 +1
O -0.42111841 +1 -5.35247204 +1 -3.45542642 +1
H 0.78686744 +1 -4.71152243 +1 0.13724165 +1
H 1.84411831 +1 -3.76765548 +1 -0.79785193 +1
H 2.46163502 +1 -5.17482514 +1 0.01024975 +1
H 2.00560102 +1 -5.38124826 +1 -2.52479138 +1
H 2.02377716 +1 -7.42219380 +1 -1.00167395 +1
H 0.75882073 +1 -7.60823200 +1 -2.22816550 +1
H 0.32347775 +1 -7.16192962 +1 -0.57722811 +1
C -7.04087714 +1 -9.78989159 +1 6.18439030 +1
C -8.45317828 +1 -8.24693631 +1 11.80462506 +1
C -7.95009906 +1 -6.81389944 +1 11.76014432 +1
N -7.31514878 +1 -9.16484199 +1 12.14121311 +1
O -8.30106597 +1 -9.30137956 +1 9.67392801 +1
O -10.17156160 +1 -8.20794326 +1 10.16082495 +1
H -6.63787403 +1 -9.18183263 +1 11.34273619 +1
H -7.66291385 +1 -10.12473216 +1 12.31624280 +1
H -6.75929735 +1 -8.83502620 +1 13.04779625 +1
H -9.25897150 +1 -8.37817685 +1 12.57405757 +1
H -7.55131307 +1 -6.49360228 +1 12.73424742 +1
H -8.75193197 +1 -6.10878961 +1 11.48791029 +1
H -7.14694477 +1 -6.67117324 +1 11.01873365 +1
C -9.00911505 +1 -8.61252450 +1 10.40847315 +1
C -9.55980614 +1 -12.35233270 +1 12.24888163 +1
C -10.38557802 +1 -11.56789107 +1 11.20343369 +1
C -11.41209305 +1 -10.73172301 +1 11.94924372 +1
N -11.08813019 +1 -12.53387722 +1 10.29584623 +1
O -9.81662933 +1 -13.54749460 +1 12.40038661 +1
O -8.65546881 +1 -11.70287339 +1 12.82758680 +1
H -11.59412228 +1 -13.24507713 +1 10.87547482 +1
H -10.40781765 +1 -13.01700333 +1 9.68144788 +1
H -11.83967851 +1 -12.03394834 +1 9.64893209 +1
H -9.70221096 +1 -10.92897549 +1 10.58488916 +1
H -12.02680209 +1 -10.13149922 +1 11.26299668 +1
H -10.92975727 +1 -10.03303605 +1 12.65233029 +1
H -12.10296875 +1 -11.34669302 +1 12.54848463 +1
C -10.46309025 +1 -10.22157237 +1 17.41960948 +1
C -11.56289324 +1 -10.86776044 +1 16.54843556 +1
C -10.89910915 +1 -11.71097448 +1 15.47402487 +1
N -12.38125729 +1 -9.79203810 +1 15.90357131 +1
O -10.22111980 +1 -9.02633574 +1 17.24733423 +1
O -9.94049029 +1 -10.97029601 +1 18.28126655 +1
H -11.74440478 +1 -9.09819715 +1 15.44443543 +1
H -12.96344813 +1 -9.30477262 +1 16.60998811 +1
H -13.05833426 +1 -10.18979706 +1 15.11667026 +1
H -12.23648492 +1 -11.48466906 +1 17.20062012 +1
H -11.64192329 +1 -12.20629163 +1 14.83103992 +1
H -10.26772665 +1 -12.50171780 +1 15.91017065 +1
H -10.24379658 +1 -11.11899601 +1 14.81491405 +1
C -8.39746470 +1 -9.27901131 +1 5.64640365 +1
C -7.20269670 +1 -11.24937353 +1 6.57482183 +1
N -6.65624453 +1 -8.99144477 +1 7.39507296 +1
O -9.08446401 +1 -8.58186860 +1 6.39352792 +1
O -8.66429551 +1 -9.58979992 +1 4.45958364 +1
H -7.46274753 +1 -8.96515173 +1 8.06156844 +1
H -6.40124375 +1 -8.02542618 +1 7.12707435 +1
H -5.78781859 +1 -9.43584802 +1 7.93439385 +1
H -6.24867666 +1 -9.65715855 +1 5.40098486 +1
H -6.26162138 +1 -11.67808608 +1 6.94928414 +1
H -7.52278000 +1 -11.86580948 +1 5.71924467 +1
H -7.95928017 +1 -11.39305978 +1 7.36289198 +1
Tv 4.09613209 +1 -0.29892628 +1 4.14303256 +1
Tv -16.45424959 +1 -8.47587319 +1 15.79705070 +1
Tv 1.21409754 +1 -5.33224313 +1 -1.61046991 +1