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

li(i)n3br (gajyev)   4132 Li(I)N3Br (GAJYEV)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  4122 1-BromonaphthaleneC10H7Br
  4123 2-BromonaphthaleneC10H7Br
  4124 1-Bromo-dodecaneC12H25Br
  4125 1-Bromo-hexadecaneC16H33Br
  4126 Cyanogen bromide (Geo)CNBr
  4127 Cyanogen bromideCNBr
  4128 3-Bromo-3-methyldiazirineC2H3N2Br
  4129 Li(I)N3Br (JEPROL) (Geo)H15LiC15N3Br
  4130 Li(I)N3Br (JEPROL)H15LiC15N3Br
  4131 Li(I)N3Br (GAJYEV) (Geo)H27LiC21N3Br
  4132 Li(I)N3Br (GAJYEV) H27LiC21N3Br
  4133 (MeCN)7.Br(-)C14H21N7Br
  4134 Bromine oxideOBr
  4135 Hypobromous acidHOBr
  4136 Bromoketene (Geo)HC2OBr
  4137 Acetyl bromideC2H3OBr
  4138 Acetyl bromide (Geo)C2H3OBr
  4139 Benzoyl bromideC7H5OBr
  4140 BrNO (Geo)NOBr
  4141 Nitrosyl bromideNOBr
  4142 Li(I)O4Br (CESJUF) (Geo)H20LiC8O4Br


ΔHf: -41.9 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 PM7
Li(I)N3Br (GAJYEV)
 H=-41.9 HR=PW91D
 Br     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Li     2.54193346 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.26533231 +1   91.8522716 +1    0.0000000 +0     2     1     0
  C     1.35108301 +1  103.3049933 +1  -97.8594411 +1     3     2     1
  C     1.40017006 +1  122.4653168 +1  116.4720382 +1     4     3     2
  C     1.48701008 +1  120.6663070 +1 -178.9906627 +1     5     4     3
  C     1.39837324 +1  118.4371674 +1  179.4881522 +1     5     4     6
  C     1.39211421 +1  119.5433860 +1    0.7984720 +1     7     5     4
  C     1.48411223 +1  121.8665591 +1 -177.4430154 +1     8     7     5
  C     1.34427436 +1  107.1322301 +1  126.1449798 +1     3     2     4
  H     1.09694789 +1  116.2732610 +1  179.7108794 +1     4     3     5
  H     1.10105471 +1  111.0140627 +1  -97.8525757 +1     6     5     4
  H     1.09958861 +1  112.6100314 +1  119.8101039 +1     6     5    12
  H     1.09993188 +1  112.0879790 +1  120.6394450 +1     6     5    13
  H     1.08816236 +1  120.1563830 +1 -179.0624766 +1     7     5     8
  H     1.10980767 +1  109.4847931 +1  101.3415274 +1     9     8     7
  H     1.09790640 +1  112.6230791 +1  118.6769393 +1     9     8    16
  H     1.09690518 +1  113.1826195 +1  122.2331968 +1     9     8    17
  H     1.09711432 +1  116.7507591 +1   65.0205969 +1    10     3     2
  N     2.30015846 +1   92.8703871 +1 -108.4498551 +1     2     1     3
  N     2.25922706 +1   87.8315204 +1 -116.9405067 +1     2     1    20
  C     1.35196247 +1  105.9624202 +1  -99.1025006 +1    20     2     1
  C     1.34315679 +1  104.1535203 +1  125.9130335 +1    20     2    22
  C     1.34843698 +1  103.9682874 +1  -64.8975080 +1    21     2     1
  C     1.34665251 +1  107.0219901 +1  126.3904529 +1    21     2    24
  C     1.39883704 +1  122.4696486 +1  114.4845228 +1    22    20     2
  H     1.09546963 +1  116.0399194 +1  178.9851761 +1    22    20    26
  C     1.40992474 +1  122.6238166 +1 -114.8497119 +1    23    20     2
  H     1.09937344 +1  116.8508796 +1  179.4719315 +1    23    20    28
  C     1.40347763 +1  122.4650790 +1  116.2725989 +1    24    21     2
  H     1.09561171 +1  116.4431184 +1  179.8976144 +1    24    21    30
  C     1.40436790 +1  122.5933978 +1 -114.4893182 +1    25    21     2
  H     1.09548184 +1  116.6288194 +1  179.4953267 +1    25    21    32
  C     1.48711870 +1  121.0089191 +1 -178.9278679 +1    26    22    20
  C     1.39128740 +1  118.1980367 +1   -1.1940435 +1    28    23    20
  C     1.48348501 +1  119.6823195 +1  176.9567259 +1    28    23    35
  C     1.48624934 +1  120.5812631 +1 -176.5124975 +1    30    24    21
  C     1.39476922 +1  118.3109343 +1   -1.0505868 +1    32    25    21
  C     1.48592982 +1  120.2358707 +1  177.0078092 +1    32    25    38
  H     1.09815312 +1  113.0066962 +1   -3.7178858 +1    34    26    22
  H     1.10152909 +1  111.2417127 +1  120.6410428 +1    34    26    40
  H     1.10059633 +1  111.4241794 +1  119.1517601 +1    34    26    41
  H     1.08813318 +1  120.3740848 +1  178.4751305 +1    35    28    23
  H     1.11066983 +1  109.4241518 +1  -78.2378856 +1    36    28    23
  H     1.09792255 +1  112.6893625 +1  118.3081182 +1    36    28    44
  H     1.09674386 +1  113.1981367 +1  122.5404343 +1    36    28    45
  H     1.09753482 +1  112.9160015 +1  -24.3007198 +1    37    30    24
  H     1.10585254 +1  109.8142617 +1  119.5102669 +1    37    30    47
  H     1.09840240 +1  112.4392520 +1  118.9227978 +1    37    30    48
  H     1.08853764 +1  120.2696621 +1  177.5039545 +1    38    32    25
  H     1.10625159 +1  109.6055960 +1  -83.0387505 +1    39    32    25
  H     1.09723031 +1  112.6852701 +1  119.5627223 +1    39    32    51
  H     1.09854009 +1  112.6909180 +1  121.7336319 +1    39    32    52