SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 09:23:12 2021
No. of days remaining = 363
Empirical Formula: C24 H60 N8 O8 Cl4 = 104 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
N-Methylacetamide hemihydrochloride -NH2-CO- (BOZGAY)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -655.74085 KCAL/MOL = -2743.61973 KJ/MOL
H.o.F. per unit cell = -163.93521 KCAL, for 4 unit cells, unit cell = C6 H15 N2 O2 Cl1
TOTAL ENERGY = -8685.34348 EV
ELECTRONIC ENERGY = -24636313.70532 EV
CORE-CORE REPULSION = 24627628.36185 EV
VOLUME OF UNIT CELL = 867.443 CUBIC ANGSTROMS
DENSITY = 1.399 GRAMS/CC
A = 10.946 ANGSTROMS
B = 10.703 ANGSTROMS
C = 7.814 ANGSTROMS
ALPHA = 90.692 DEGREES
BETA = 72.559 DEGREES
GAMMA = 83.834 DEGREES
GRADIENT NORM = 9.48345 = 0.92993 PER ATOM
NO. OF FILLED LEVELS = 136
IONIZATION POTENTIAL = 9.862755 EV
HOMO LUMO ENERGIES (EV) = -9.863 -1.574
MOLECULAR WEIGHT = 730.5988
Pressure required to constrain translation vectors
Tv( 105) Pressure: -0.06 GPa
Tv( 106) Pressure: 0.12 GPa
Tv( 107) Pressure: -0.01 GPa
SCF CALCULATIONS = 69
WALL-CLOCK TIME = 15 MINUTES AND 40.961 SECONDS
COMPUTATION TIME = 15 MINUTES AND 33.070 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
N-Methylacetamide hemihydrochloride -NH2-CO- (BOZGAY)
Cl 0.11017228 +1 0.32445950 +1 -0.32522362 +1
Cl 7.67609759 +1 -0.52115735 +1 -0.24946824 +1
Cl 3.47798864 +1 4.29081479 +1 -0.03699762 +1
H -1.08290799 +1 -5.44502314 +1 -2.38814044 +1
C -1.45110346 +1 -5.60513971 +1 -1.35568998 +1
N -0.56132761 +1 -4.98800971 +1 -0.37269374 +1
C 0.32157550 +1 -4.02545334 +1 -0.80012711 +1
O 0.49119434 +1 -3.80198801 +1 -1.99209395 +1
C 1.09546853 +1 -3.33999076 +1 0.28415484 +1
H -0.84021224 +1 -5.06331117 +1 0.60334436 +1
H -1.49081794 +1 -6.69849933 +1 -1.20380335 +1
H -2.46349638 +1 -5.16477456 +1 -1.29744622 +1
H 0.86779697 +1 -2.26607581 +1 0.29342184 +1
H 2.17665438 +1 -3.48111260 +1 0.10028282 +1
H 0.86400020 +1 -3.72684432 +1 1.28805998 +1
C -0.06985343 +1 -2.27360544 +1 4.07649144 +1
N 0.78630623 +1 -1.71785791 +1 5.12334876 +1
C 1.70839921 +1 -0.75359509 +1 4.80805113 +1
O 1.92203900 +1 -0.42005364 +1 3.64788737 +1
C 2.44885515 +1 -0.17578442 +1 5.97671252 +1
H 0.47077938 +1 -1.85797852 +1 6.08374491 +1
H -0.08654268 +1 -3.37878798 +1 4.15557330 +1
H 0.30652112 +1 -2.02062279 +1 3.06864554 +1
H -1.09570147 +1 -1.87578242 +1 4.15762026 +1
H 2.13425367 +1 0.86524898 +1 6.13879948 +1
H 3.53356700 +1 -0.22071558 +1 5.77390539 +1
H 2.26959933 +1 -0.71195435 +1 6.92030570 +1
C 4.71969542 +1 -1.44894036 +1 -3.57714843 +1
N 3.42643957 +1 -0.72477120 +1 -3.82061831 +1
C 2.26502127 +1 -1.38995277 +1 -3.06582344 +1
O 2.61609025 +1 -2.14563624 +1 -2.21178697 +1
C 0.89787768 +1 -1.03835832 +1 -3.43882390 +1
H 3.23162362 +1 -0.64384704 +1 -4.85813618 +1
H 5.02077004 +1 -2.04933310 +1 -4.45785897 +1
H 5.52639576 +1 -0.70682885 +1 -3.37268579 +1
H 0.48019713 +1 -0.22937317 +1 -2.79235336 +1
H 0.19742378 +1 -1.89383752 +1 -3.23164373 +1
H 0.73121372 +1 -0.71554603 +1 -4.47941732 +1
H 4.67864046 +1 -2.12176180 +1 -2.70011520 +1
C 6.08715252 +1 1.75835672 +1 1.86081589 +1
N 4.82940677 +1 2.57792460 +1 1.80774571 +1
C 3.73560212 +1 1.93721309 +1 2.64809257 +1
O 4.13662457 +1 1.32695737 +1 3.59364982 +1
C 2.34601759 +1 2.15911671 +1 2.23713348 +1
H 4.51809084 +1 2.73620362 +1 0.79115595 +1
H 6.37626908 +1 1.39933609 +1 0.84988135 +1
H 5.98158552 +1 0.86681297 +1 2.50412717 +1
H 6.91509419 +1 2.37293510 +1 2.27068958 +1
H 1.82732444 +1 2.84546506 +1 2.94567315 +1
H 1.73305433 +1 1.22644637 +1 2.34239568 +1
H 2.19341863 +1 2.56605970 +1 1.22285381 +1
Cl 4.67597444 +1 -4.50144962 +1 -0.64392083 +1
C 1.72263037 +1 -6.99915329 +1 -2.45730760 +1
N 2.18171200 +1 -6.87389750 +1 -1.07386086 +1
C 1.46413863 +1 -7.42907985 +1 -0.05572562 +1
O 0.51487296 +1 -8.18303092 +1 -0.28254182 +1
C 1.92432796 +1 -7.11467451 +1 1.33156262 +1
H 2.88308557 +1 -6.15035515 +1 -0.90284497 +1
H 1.34271079 +1 -6.02360222 +1 -2.82115524 +1
H 0.89642135 +1 -7.73035913 +1 -2.54333262 +1
H 2.55894314 +1 -7.33737647 +1 -3.09768896 +1
H 2.13486469 +1 -8.06033798 +1 1.87388867 +1
H 1.14608511 +1 -6.57745881 +1 1.88951327 +1
H 2.84755446 +1 -6.51759589 +1 1.36646912 +1
C -2.73826040 +1 -2.19739801 +1 -2.24570866 +1
N -2.36594220 +1 -1.99396066 +1 -0.84758458 +1
C -3.07970494 +1 -2.57815271 +1 0.15429419 +1
O -4.00449792 +1 -3.36006771 +1 -0.08752337 +1
H -1.70333747 +1 -1.23748106 +1 -0.66724979 +1
H -2.89269477 +1 -1.22065800 +1 -2.74007875 +1
H -3.67630353 +1 -2.78221585 +1 -2.32859918 +1
H -1.93832040 +1 -2.75051123 +1 -2.77667158 +1
H -3.46067865 +1 -1.76069433 +1 2.09755347 +1
H -1.76353803 +1 -1.59326494 +1 1.59441038 +1
C -2.64282979 +1 -2.25141760 +1 1.54766876 +1
H -2.38662968 +1 -3.18497338 +1 2.08562224 +1
C 8.43119076 +1 -6.19785513 +1 0.24841304 +1
N 7.42357428 +1 -5.27221290 +1 -0.36956121 +1
C 8.10847653 +1 -4.14509052 +1 -1.16380708 +1
O 9.28199596 +1 -4.06624751 +1 -0.97877954 +1
C 7.24913650 +1 -3.29116782 +1 -1.97793701 +1
H 6.78005752 +1 -4.87550590 +1 0.37403253 +1
H 8.09213307 +1 -6.53989066 +1 1.24431408 +1
H 9.42303151 +1 -5.72196650 +1 0.36600125 +1
H 8.58656808 +1 -7.08997391 +1 -0.40293483 +1
H 7.82928841 +1 -2.82798644 +1 -2.81608294 +1
H 6.88940902 +1 -2.39976109 +1 -1.40007102 +1
H 6.33223379 +1 -3.74744574 +1 -2.37526705 +1
H 2.37772942 +1 2.65082282 +1 -1.28745003 +1
H 1.73035281 +1 1.21272161 +1 -2.08056715 +1
C 2.67581859 +1 1.66773342 +1 -1.74972790 +1
H 3.26123748 +1 2.00896407 +1 -2.64610383 +1
C 3.86505248 +1 -1.28888792 +1 0.34879344 +1
N 2.84532444 +1 -0.28128213 +1 -0.09077572 +1
C 3.50363201 +1 0.90629930 +1 -0.82594837 +1
O 4.63785300 +1 1.08024342 +1 -0.50855012 +1
H 2.30974465 +1 0.08289840 +1 0.74450159 +1
H 3.59987642 +1 -1.70704130 +1 1.33686590 +1
H 4.88269644 +1 -0.85495493 +1 0.42261246 +1
H 3.92578251 +1 -2.13586529 +1 -0.37223206 +1
H 3.55533734 +1 0.29564771 +1 -3.53747114 +1
H 5.06287670 +1 3.55883938 +1 2.15335171 +1
H 6.77934782 +1 -5.82801844 +1 -1.00203427 +1
H 2.09887048 +1 -0.75081268 +1 -0.67549957 +1
Tv -9.23046160 +1 -4.87683264 +1 3.29037749 +1
Tv -3.32469891 +1 7.97479265 +1 6.31764878 +1
Tv -5.54554167 +1 1.70782993 +1 -5.23417265 +1