PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

2ME_B3P r   1027 2ME_B3P (Torsion angle) (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  1017 N-Methyl ureaC2H6N2O
  1018 Dimethyl furazanC4H6N2O
  1019 IsopropylureaC4H10N2O
  1020 5-Amino-3,4-dimethylisoxazoleC5H8N2O
  1021 (1-Methylpropyl) ureaC5H12N2O
  1022 N,N-diethylureaC5H12N2O
  1023 TetramethylureaC5H12N2O
  1024 CEB (Torsion angle) (Geo)C13H12N2O
  1025 1D88_B3P (Torsion angle) (Geo)C14H14N2O
  1026 4-Amino-2(1H)-pyrimidinoneC4H5N3O
  1027 2ME_B3P (Torsion angle) (Geo) C22H26N4O
  1028 Oxygen, triplet state (Geo)O2
  1029 Oxygen (Singlet)O2
  1030 Oxygen (Triplet)O2
  1031 Hydrogen peroxide (Geo)H2O2
  1032 Hydrogen peroxideH2O2
  1033 LiOH.H2OH3LiO2
  1034 LiOH.H2O (Geo)H3LiO2
  1035 Li(+)(H2O)2H4LiO2
  1036 Li(+)(H2O)2 (Geo)H4LiO2
  1037 Lithium peroxideLi2O2


REF: 6-31G(d) basis set using the B3LYP Density Functional
  
 PM7
2ME_B3P (Torsion angle)
 <> <><> <><><C-C-C-C> GR=B3LYP GWT=3
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.40932156 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.38091082 +1  107.7970138 +1    0.0000000 +0     2     1     0
  C     1.52229209 +1  104.9711940 +1   48.3637080 +1     3     2     1
  C     1.41539227 +1  119.3104359 +1  164.0522352 +1     2     1     3
  C     4.25967853 +1  120.5110535 +1 -159.9786913 +1     1     2     3
  C     2.47796300 +1   89.5093418 +1    3.9949831 +1     6     1     2
  H     2.13236133 +1  146.4507566 +1   -0.9909368 +1     1     2     6
  H     2.13318951 +1  146.7325921 +1   -3.8151120 +1     5     2     1
  C     1.49125312 +1  119.9282009 +1 -177.5194535 +1     5     2     9
  C     1.49042871 +1  122.2301834 +1 -178.7828803 +1     1     2     8
  C     1.53341985 +1   93.3249430 +1  104.8351832 +1     6     1     7
  C     1.53446490 +1  114.8170641 +1 -104.4757480 +1     7     6     1
  H     1.11517842 +1   65.9360950 +1  111.0644487 +1     6     1    12
  H     1.11445040 +1  156.2261936 +1   73.1029503 +1     6     1    14
  H     1.11439064 +1  129.7210004 +1  152.2891230 +1     7     6    13
  H     1.11326307 +1   78.5643281 +1  100.8462388 +1     7     6    16
  N     1.27139539 +1   28.3293673 +1  176.5215333 +1     3     2     4
  H     1.09482428 +1  111.7837072 +1 -119.6296241 +1    12     6     1
  H     1.09938628 +1  111.3130235 +1  119.5734702 +1    12     6    19
  H     1.09469110 +1  111.1550484 +1  119.9296517 +1    12     6    20
  H     1.09592511 +1  111.2779833 +1  -26.5259117 +1    13     7     6
  H     1.09793011 +1  111.2213101 +1  118.7626050 +1    13     7    22
  H     1.09384218 +1  111.2283848 +1  120.5844545 +1    13     7    23
  H     1.09971993 +1  111.8022218 +1  140.5938268 +1    11     1     2
  H     1.09721813 +1  113.5422550 +1 -120.6635869 +1    11     1    25
  H     1.10607359 +1  110.3271862 +1 -120.5311803 +1    11     1    26
  H     1.10338865 +1  111.1007355 +1  -47.4821835 +1    10     5     2
  H     1.09646881 +1  112.9409057 +1 -120.7504443 +1    10     5    28
  H     1.10134111 +1  110.8522598 +1 -120.7710735 +1    10     5    29
  C     1.49799138 +1  152.2332421 +1    2.1600037 +1     3     2    18
  N     1.42310875 +1  104.4301898 +1  178.9103694 +1     4     3     2
  N     1.31304549 +1  111.3854788 +1 -178.9088993 +1    31     3     2
  C     1.47188011 +1  124.3955282 +1 -179.3905232 +1    31     3    33
  O     1.19766292 +1  130.4660567 +1 -178.0751330 +1     4     3    32
  C     1.41464432 +1  129.4789391 +1  177.1564364 +1    32     4     3
  H     1.10397054 +1  111.0578629 +1   62.5937393 +1    34    31     3
  H     1.10174003 +1  112.5726594 +1  120.7739770 +1    34    31    37
  H     1.10395485 +1  111.0279983 +1  120.9446916 +1    34    31    38
  C     1.40269926 +1  119.4064039 +1    5.3480880 +1    36    32     4
  C     1.40467160 +1  120.2911624 +1  179.7889773 +1    36    32    40
  C     1.38952246 +1  119.4627904 +1 -179.9434920 +1    41    36    32
  C     1.39185363 +1  119.2321944 +1 -179.9685360 +1    40    36    32
  H     1.09046135 +1  121.2622747 +1 -179.7777077 +1    40    36    43
  H     1.09024479 +1  120.2015593 +1  179.9426282 +1    41    36    42
  C     1.39284077 +1  120.7450865 +1   -0.1484261 +1    43    40    36
  H     1.08887763 +1  119.5809639 +1  179.9902425 +1    42    41    36
  H     1.08944737 +1  119.3352892 +1 -179.9315511 +1    43    40    46
  H     1.08625898 +1  120.1705022 +1  179.9950494 +1    46    43    40
  C     2.17141176 +1   69.1003452 +1   -0.5374393 +1     8     1     2
  C     1.08494823 +1   34.5810836 +1    0.8577549 +1     9     5     2
  C     1.08531484 +1   34.9415658 +1   -0.3450538 +1     8     1    50
  N     1.38292660 +1   95.6043437 +1 -178.1187013 +1    50     8     1