Time stamp: Thu Mar 11 08:55:57 2021 bis(Morpholinium) diaqua-hexabromo-di-molybdenum(ii) (BELWEU)

1416 bis(Morpholinium) diaqua-hexabromo-di-molybdenum(ii) (BELWEU)

(Previous)    Molybdenum(iii) tribromide (MoBr3)
(Back)          Elements: Mo 1 Br 3 O 2 N 1 C 4 H 12 (Z = 2)     (Periodic Table)
(Next)          Oxonium aqua-tetrabromo-oxo-molybdenum 18-crown-6 (KUZTII) 
                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     9.79   8.69   7.11 103.12  99.55 108.77    538.85  2.723         -163.0 calc'd using PM7
                                       PM7:    12.47  12.16   4.43  87.29 111.14 117.38    551.11  2.662         -364.3 calc'd using PM7 (ref:     0.0)

                                  X-Ray                                             PM7
Feb 25 2021 @ 22:25:51
Calc'd on: Feb 26 2021 @ 02:28:01 Feb 25 2021 @ 11:13:40 ARC file 
 For X-Ray structure, contact the CCDC: http://www.ccdc.cam.ac.uk/


  Optimized PM7 data set:
 MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 bis(Morpholinium) diaqua-hexabromo-di-molybdenum(ii) (BELWEU)

 Mo    -0.55109681 +1   -1.2890089 +1   -0.4288926 +1
 Br     5.35297582 +1    0.1563674 +1   -0.3446150 +1
 Br     0.86751210 +1    0.7532389 +1    0.2216434 +1
 Br    -2.70477406 +1   -0.0130416 +1   -0.7725558 +1
  O     1.96267863 +1   -3.6637530 +1   -0.3272862 +1
 Mo    -1.07819999 +1   -1.6042842 +1    1.7084092 +1
 Br    -3.44757969 +1   -2.7803022 +1    1.0049009 +1
 Br    -0.72574513 +1   -4.2916224 +1    1.4388928 +1
 Br     1.44598671 +1   -1.9241814 +1    2.2241577 +1
  O    -1.97348170 +1    1.0521616 +1    2.0374785 +1
  N     3.28683077 +1    2.1578168 +1    3.1840708 +1
  C     4.21212127 +1    2.5024438 +1    2.0262177 +1
  C     4.78270272 +1    3.9038896 +1    2.2472448 +1
  C     3.03427374 +1    4.6071803 +1    3.5678081 +1
  C     2.28458228 +1    3.2782824 +1    3.3977815 +1
  O     3.69635122 +1    4.8174750 +1    2.2912328 +1
  N    -0.89856710 +1    6.8155349 +1   -4.0863974 +1
  C    -1.87413302 +1    6.4942990 +1   -2.9703780 +1
  C    -2.55741949 +1    5.1535955 +1   -3.2421846 +1
  C    -0.78696024 +1    4.3557187 +1   -4.5002416 +1
  C     0.02799147 +1    5.6370015 +1   -4.2838921 +1
  O    -1.53871299 +1    4.1645873 +1   -3.2807273 +1
  H     2.69505208 +1   -3.1844370 +1    0.0739018 +1
  H     1.95411870 +1   -4.4964312 +1    0.1460845 +1
  H    -1.49816538 +1    1.7816505 +1    1.6204240 +1
  H    -2.86520575 +1    1.1463584 +1    1.6546805 +1
  H     3.83162151 +1    1.9792447 +1    4.0688858 +1
  H     2.77730730 +1    1.2544068 +1    2.9338206 +1
  H     5.04206764 +1    1.7454414 +1    2.0013394 +1
  H     3.62420475 +1    2.3921014 +1    1.0927556 +1
  H     5.39516020 +1    3.9665904 +1    3.1769328 +1
  H     5.44629559 +1    4.2582709 +1    1.4461528 +1
  H     3.76737477 +1    4.6341996 +1    4.3963370 +1
  H     2.35250705 +1    5.4733313 +1    3.6921823 +1
  H     1.60815218 +1    3.0324362 +1    4.2369984 +1
  H     1.61701682 +1    3.3337968 +1    2.5036058 +1
  H    -0.33803355 +1    7.6554469 +1   -3.8065932 +1
  H    -1.38846864 +1    7.0629963 +1   -4.9992030 +1
  H    -1.30477676 +1    6.4907420 +1   -2.0159873 +1
  H    -2.62721427 +1    7.3216822 +1   -2.9313491 +1
  H    -3.27642620 +1    4.8440168 +1   -2.4669190 +1
  H    -3.15538010 +1    5.1502286 +1   -4.1832736 +1
  H    -0.15014373 +1    3.4509287 +1   -4.5767619 +1
  H    -1.45610345 +1    4.3793375 +1   -5.3794410 +1
  H     0.67123169 +1    5.5399564 +1   -3.3787489 +1
  H     0.73761102 +1    5.8420803 +1   -5.1050712 +1
 Tv    -1.86819811 +1  -12.0980657 +1    2.3787306 +1 
 Tv    10.90691469 +1    4.6239358 +1    2.7551461 +1 
 Tv     1.03408245 +1    0.6508443 +1   -4.2615047 +1