SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 15:26:55 2021
No. of days remaining = 364
Empirical Formula: C16 H28 N12 O8 = 64 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cytosine (CYTOSM03)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -550.66116 KCAL/MOL = -2303.96628 KJ/MOL
H.o.F. per unit cell = -137.66529 KCAL, for 4 unit cells, unit cell = C4 H7 N3 O2
TOTAL ENERGY = -6946.51560 EV
ELECTRONIC ENERGY = -23444859.88829 EV
CORE-CORE REPULSION = 23437913.37269 EV
VOLUME OF UNIT CELL = 542.958 CUBIC ANGSTROMS
DENSITY = 1.580 GRAMS/CC
A = 9.566 ANGSTROMS
B = 7.408 ANGSTROMS
C = 7.695 ANGSTROMS
ALPHA = 84.679 DEGREES
BETA = 90.273 DEGREES
GAMMA = 89.492 DEGREES
GRADIENT NORM = 9.89254 = 1.23657 PER ATOM
NO. OF FILLED LEVELS = 100
IONIZATION POTENTIAL = 9.975637 EV
HOMO LUMO ENERGIES (EV) = -9.976 -0.856
MOLECULAR WEIGHT = 516.4728
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.21 GPa
Tv( 66) Pressure: -0.12 GPa
Tv( 67) Pressure: -0.60 GPa
SCF CALCULATIONS = 16
WALL-CLOCK TIME = 1 MINUTE AND 53.141 SECONDS
COMPUTATION TIME = 1 MINUTE AND 52.522 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cytosine (CYTOSM03)
O 0.02140564 +1 0.11944169 +1 -0.25790835 +1
C 0.69283036 +1 -2.37638969 +1 3.24472703 +1
O -0.53498136 +1 -2.35394633 +1 3.41100726 +1
N 1.43612168 +1 -1.24737777 +1 3.08199246 +1
C 2.76762208 +1 -1.35190279 +1 2.78401066 +1
N 3.46868568 +1 -0.19657737 +1 2.71484616 +1
C 3.38139211 +1 -2.63826117 +1 2.60238976 +1
C 2.62420726 +1 -3.75906591 +1 2.81798322 +1
H 0.72014009 +1 -4.48720166 +1 3.37992770 +1
H 4.41698121 +1 -0.21853725 +1 2.34164410 +1
H 2.99798708 +1 0.69332166 +1 2.82959737 +1
H 4.42503599 +1 -2.70003853 +1 2.30001853 +1
H 3.02726841 +1 -4.78672226 +1 2.72268845 +1
N 1.30937921 +1 -3.64876655 +1 3.19334428 +1
N 0.79126488 +1 1.24049912 +1 -3.79581199 +1
C 1.56556981 +1 2.42406987 +1 -3.81457522 +1
O 2.78773551 +1 2.28697694 +1 -3.98024485 +1
N 0.97545350 +1 3.63352298 +1 -3.60591845 +1
C -0.36017860 +1 3.68755388 +1 -3.31120745 +1
N -0.91637087 +1 4.91653235 +1 -3.19460130 +1
C -1.13512226 +1 2.48803165 +1 -3.16820636 +1
C -0.52423089 +1 1.28720473 +1 -3.41106966 +1
H 1.28102557 +1 0.33525577 +1 -3.95573797 +1
H -1.86055191 +1 5.00185669 +1 -2.82063007 +1
H -0.33516525 +1 5.74354538 +1 -3.26406652 +1
H -2.18103212 +1 2.55073585 +1 -2.87681607 +1
H -1.05676053 +1 0.31828147 +1 -3.33087606 +1
N 0.61559217 +1 6.03091568 +1 -0.00910541 +1
C 1.24049976 +1 4.76355715 +1 -0.07895192 +1
O 2.45846675 +1 4.75410370 +1 -0.31312560 +1
N 0.51870495 +1 3.62787727 +1 0.13206313 +1
C -0.80090066 +1 3.72513584 +1 0.48232091 +1
N -1.47647994 +1 2.57154536 +1 0.68697257 +1
C -1.42850176 +1 5.00832499 +1 0.64147956 +1
C -0.69190805 +1 6.13436412 +1 0.39333297 +1
H 1.19056689 +1 6.87021424 +1 -0.22183305 +1
H -2.47608997 +1 2.61131396 +1 0.87394019 +1
H -1.02672343 +1 1.68037601 +1 0.53940655 +1
H -2.46524127 +1 5.06242165 +1 0.96840397 +1
H -1.10842218 +1 7.15638520 +1 0.48600478 +1
N 2.01180500 +1 1.16989431 +1 -0.47846254 +1
C 1.24243525 +1 -0.01812532 +1 -0.43059478 +1
N 1.83475339 +1 -1.22911949 +1 -0.62480961 +1
C 3.18020518 +1 -1.28450780 +1 -0.86952396 +1
N 3.72981877 +1 -2.51619107 +1 -0.99451788 +1
C 3.97342605 +1 -0.08942025 +1 -0.93635864 +1
C 3.35901419 +1 1.11451641 +1 -0.72083734 +1
H 1.52953326 +1 2.06831122 +1 -0.26763778 +1
H 4.67353168 +1 -2.59884148 +1 -1.36730158 +1
H 3.13735469 +1 -3.33854666 +1 -0.96363830 +1
H 5.03623916 +1 -0.16044768 +1 -1.15571328 +1
H 3.89991491 +1 2.08051006 +1 -0.74304034 +1
O -1.65608886 +1 -0.61347522 +1 1.70428644 +1
H -0.97565369 +1 -0.40228016 +1 1.06099103 +1
H -1.26253786 +1 -1.21839910 +1 2.34458163 +1
O 4.10440217 +1 3.82333421 +1 -2.21859420 +1
H 3.44779996 +1 4.12917577 +1 -1.58959290 +1
H 3.64979577 +1 3.27208224 +1 -2.86903290 +1
O 3.59269960 +1 3.04044191 +1 1.41375537 +1
H 2.90836928 +1 2.81356308 +1 2.05126403 +1
H 3.20765433 +1 3.65373604 +1 0.77699380 +1
O -1.29479327 +1 -1.45605812 +1 -1.98406101 +1
H -0.63998891 +1 -1.74756067 +1 -2.62362044 +1
H -0.84112890 +1 -0.90648583 +1 -1.33199118 +1
Tv -0.62831477 +1 -9.54403438 +1 -0.18119837 +1
Tv 0.83966016 +1 0.01868313 +1 -7.36069787 +1
Tv 7.67857533 +1 -0.47177738 +1 0.15647822 +1