SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 07:29:07 2021
No. of days remaining = 364
Empirical Formula: C48 H32 N16 O8 = 104 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
XVI 2-Diazo-3,5-cyclohexadiene-1-one
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 204.76460 KCAL/MOL = 856.73508 KJ/MOL
H.o.F. per unit cell = 25.59557 KCAL, for 8 unit cells, unit cell = C6 H4 N2 O1
TOTAL ENERGY = -11654.95342 EV
ELECTRONIC ENERGY = -39001009.24336 EV
CORE-CORE REPULSION = 38989354.28994 EV
VOLUME OF UNIT CELL = 1114.309 CUBIC ANGSTROMS
DENSITY = 1.432 GRAMS/CC
A = 15.600 ANGSTROMS
B = 7.791 ANGSTROMS
C = 9.169 ANGSTROMS
ALPHA = 89.479 DEGREES
BETA = 89.796 DEGREES
GAMMA = 89.897 DEGREES
GRADIENT NORM = 18.78861 = 1.84237 PER ATOM
NO. OF FILLED LEVELS = 176
IONIZATION POTENTIAL = 9.186075 EV
HOMO LUMO ENERGIES (EV) = -9.186 -1.285
MOLECULAR WEIGHT = 960.8832
Pressure required to constrain translation vectors
Tv( 105) Pressure: 0.67 GPa
Tv( 106) Pressure: 0.04 GPa
Tv( 107) Pressure: 0.94 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 3 MINUTES AND 47.813 SECONDS
COMPUTATION TIME = 3 MINUTES AND 43.503 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
XVI 2-Diazo-3,5-cyclohexadiene-1-one
C 0.01170058 +1 -0.07132435 +1 -0.09032720 +1
C 1.44888498 +1 -0.25442909 +1 -0.26973444 +1
C 2.34435971 +1 0.84009442 +1 -0.06425116 +1
H 3.41377279 +1 0.66873363 +1 -0.23061319 +1
C 1.86656162 +1 2.05376064 +1 0.32112701 +1
H 2.53474923 +1 2.89809741 +1 0.49266667 +1
C 0.46205087 +1 2.25254741 +1 0.50830413 +1
H 0.12595035 +1 3.25241345 +1 0.80320135 +1
C -0.42780864 +1 1.24490207 +1 0.31921971 +1
H -1.50011761 +1 1.37150759 +1 0.46668278 +1
O -0.76451904 +1 -1.00651704 +1 -0.28097006 +1
N 1.88467629 +1 -1.45684991 +1 -0.63690348 +1
N 2.19874487 +1 -2.49666766 +1 -0.91173042 +1
C -0.72164319 +1 -7.70126305 +1 2.16658673 +1
C -2.10888572 +1 -8.06713811 +1 2.43773027 +1
C -3.17699184 +1 -7.29185508 +1 1.88945992 +1
H -4.20456430 +1 -7.58532226 +1 2.13199009 +1
C -2.90880101 +1 -6.22158723 +1 1.09441487 +1
H -3.71088227 +1 -5.62485348 +1 0.65921113 +1
C -1.55653349 +1 -5.84830809 +1 0.81209685 +1
H -1.39348635 +1 -4.96992070 +1 0.17799995 +1
C -0.50922073 +1 -6.54986751 +1 1.31613380 +1
H 0.52814209 +1 -6.29096624 +1 1.10603767 +1
O 0.20144232 +1 -8.35847910 +1 2.64565469 +1
N -2.33679006 +1 -9.12722327 +1 3.20846634 +1
N -2.47223685 +1 -10.04838992 +1 3.83194810 +1
C 2.36508665 +1 -8.78473962 +1 6.77526517 +1
C 1.71474289 +1 -8.80687404 +1 5.46886520 +1
C 0.92912780 +1 -9.93413732 +1 5.07648798 +1
H 0.47717323 +1 -9.92448835 +1 4.07801163 +1
C 0.75996832 +1 -10.98133906 +1 5.92743439 +1
H 0.15588880 +1 -11.84528593 +1 5.64992395 +1
C 1.38016797 +1 -10.97499996 +1 7.21680591 +1
H 1.22291209 +1 -11.84762996 +1 7.86023712 +1
C 2.14386147 +1 -9.93115686 +1 7.62943368 +1
H 2.61800153 +1 -9.90101448 +1 8.60991329 +1
O 3.05813371 +1 -7.82428412 +1 7.10863098 +1
N 1.88129481 +1 -7.75651053 +1 4.66963137 +1
N 2.02311763 +1 -6.83353313 +1 4.05022540 +1
C -2.69639179 +1 -3.25349087 +1 -3.92226366 +1
C -2.08971359 +1 -2.69698937 +1 -2.71693117 +1
C -1.13260060 +1 -3.45816525 +1 -1.97748897 +1
H -0.71813280 +1 -3.01510115 +1 -1.06536679 +1
C -0.76265906 +1 -4.69481745 +1 -2.40517862 +1
H -0.02694547 +1 -5.28679761 +1 -1.86029762 +1
C -1.33787364 +1 -5.25437385 +1 -3.58987796 +1
H -1.01594073 +1 -6.25942939 +1 -3.88431398 +1
C -2.25665147 +1 -4.57288428 +1 -4.32076752 +1
H -2.69934302 +1 -4.97465155 +1 -5.23137114 +1
O -3.53549474 +1 -2.60842421 +1 -4.54963078 +1
N -2.46278595 +1 -1.47817601 +1 -2.33559667 +1
N -2.78670096 +1 -0.43663280 +1 -2.07898637 +1
C 2.82125771 +1 -1.46168807 +1 3.13389598 +1
C 1.38762932 +1 -1.23068250 +1 3.28383365 +1
C 0.46158119 +1 -2.29579944 +1 3.05977896 +1
H -0.60394100 +1 -2.09350121 +1 3.21396667 +1
C 0.90570630 +1 -3.52115750 +1 2.67269043 +1
H 0.21093208 +1 -4.33962569 +1 2.48430952 +1
C 2.30561688 +1 -3.76359430 +1 2.50392621 +1
H 2.61316573 +1 -4.76919724 +1 2.19679257 +1
C 3.22475209 +1 -2.78898197 +1 2.72339630 +1
H 4.29421671 +1 -2.95066672 +1 2.59405775 +1
O 3.62353189 +1 -0.55268947 +1 3.34348267 +1
N 0.98152406 +1 -0.01374236 +1 3.63723042 +1
N 0.69048267 +1 1.03602147 +1 3.89916887 +1
C -3.12088181 +1 -10.61715099 +1 -0.25942436 +1
C -1.74653378 +1 -10.20135712 +1 -0.52511140 +1
C -0.65392889 +1 -10.94319218 +1 0.02183636 +1
H 0.36307887 +1 -10.61727162 +1 -0.22065603 +1
C -0.88673630 +1 -12.02433054 +1 0.81257589 +1
H -0.06466466 +1 -12.59563455 +1 1.24476576 +1
C -2.22616577 +1 -12.44107268 +1 1.09486456 +1
H -2.36083898 +1 -13.32287792 +1 1.73133301 +1
C -3.29599196 +1 -11.77646754 +1 0.58850387 +1
H -4.32317796 +1 -12.07171754 +1 0.79796072 +1
O -4.06375655 +1 -9.98995290 +1 -0.74037700 +1
N -1.55163913 +1 -9.13049658 +1 -1.29059003 +1
N -1.44317741 +1 -8.20329571 +1 -1.91045063 +1
C 1.89445169 +1 -7.95133457 +1 -0.86538182 +1
C 2.56862872 +1 -7.97525559 +1 0.42957768 +1
C 3.39250176 +1 -6.87817620 +1 0.82996460 +1
H 3.85114861 +1 -6.91579091 +1 1.82393939 +1
C 3.58664010 +1 -5.82548827 +1 -0.00835367 +1
H 4.22244447 +1 -4.98666006 +1 0.27575433 +1
C 2.95336170 +1 -5.79256029 +1 -1.29130996 +1
H 3.13968300 +1 -4.92145117 +1 -1.92915824 +1
C 2.14213954 +1 -6.79914824 +1 -1.70462814 +1
H 1.65335791 +1 -6.79730964 +1 -2.67819999 +1
O 1.16688109 +1 -8.88378092 +1 -1.20370399 +1
N 2.38990854 +1 -9.03950970 +1 1.20725316 +1
N 2.23577121 +1 -9.97567471 +1 1.80365020 +1
C -2.59505942 +1 0.31045323 +1 2.92748894 +1
C -3.21242564 +1 -0.29304361 +1 1.75023912 +1
C -4.19792110 +1 0.42861801 +1 1.00828012 +1
H -4.61294203 +1 -0.04208762 +1 0.11072643 +1
C -4.59325414 +1 1.66440364 +1 1.41453392 +1
H -5.35156653 +1 2.22369023 +1 0.86599159 +1
C -4.01469092 +1 2.26559931 +1 2.57748327 +1
H -4.36364346 +1 3.26505095 +1 2.86111485 +1
C -3.06035334 +1 1.62804380 +1 3.30220837 +1
H -2.61122784 +1 2.06277969 +1 4.19426885 +1
O -1.73086862 +1 -0.29988019 +1 3.55557931 +1
N -2.82626932 +1 -1.51716202 +1 1.40003323 +1
N -2.49159599 +1 -2.56219820 +1 1.17291306 +1
Tv -1.36117331 +1 15.28771749 +1 -2.79322603 +1
Tv 3.63003117 +1 -0.91092369 +1 -6.83282699 +1
Tv 8.10806932 +1 1.48868376 +1 4.01406985 +1