QuinPF6

UNITS kJ/mol

MOLECULES 2
Quinuclidinium
NUMMOLS 4
ATOMS 22
      C 12.011 0.038097 1 0
      C 12.011 -0.167411 1 0
      C 12.011 -0.167412 1 0
      C 12.011 0.030591 1 0
      C 12.011 -0.013700 1 0
      C 12.011 -0.013700 1 0
      C 12.011 -0.234656 1 0
      HN 1.008 0.2722792 1 0
      H 1.008 0.094346 1 0
      H 1.008 0.097032 1 0
      H 1.008 0.097032 1 0
      H 1.008 0.098344 1 0
      H 1.008 0.098344 1 0
      H 1.008 0.079640 1 0
      H 1.008 0.079641 1 0
      H 1.008 0.092649 1 0
      H 1.008 0.092649 1 0
      H 1.008 0.091285 1 0
      H 1.008 0.091285 1 0
      H 1.008 0.103953 1 0
      H 1.008 0.103953 1 0
      N 14.007 0.035246 1 0
BONDS 23
harm 1 2 2242.621524145886 1.529
harm 1 9 2845.116858991049 1.090
harm 1 7 2242.621524145886 1.529
harm 1 3 2242.621524145886 1.529
harm 2 5 2242.621524145886 1.529
harm 2 10 2845.116858991049 1.090
harm 2 12 2845.116858991049 1.090
harm 5 22 3071.0526095579853 1.471
harm 5 18 2845.116858991049 1.090
harm 5 16 2845.116858991049 1.090
harm 22 8 3631.707990594457 1.010
harm 22 4 3071.0526095579853 1.471
harm 22 6 3071.0526095579853 1.471
harm 4 15 2845.116858991049 1.090
harm 4 14 2845.116858991049 1.090
harm 7 20 2845.116858991049 1.090
harm 7 21 2845.116858991049 1.090
harm 3 6 2242.621524145886 1.529
harm 3 11 2845.116858991049 1.090
harm 3 13 2845.116858991049 1.090
harm 6 17 2845.116858991049 1.090
harm 6 19 2845.116858991049 1.090
harm 4 7 2242.621524145886 1.529
ANGLES 48
harm 2 1 9 313.79965356518926 110.7
harm 2 1 7 488.27226094743446 112.7
harm 3 1 2 488.27226094743446 112.7
harm 1 2 5 488.27226094743446 112.7
harm 1 2 10 313.79965356518926 110.7
harm 12 2 1 313.79965356518926 110.7
harm 7 1 9 313.79965356518926 110.7
harm 3 1 9 313.79965356518926 110.7
harm 3 1 7 488.27226094743446 112.7
harm 20 7 1 313.79965356518926 110.7
harm 21 7 1 313.79965356518926 110.7
harm 4 7 1 488.27226094743446 112.7
harm 1 3 6 488.27226094743446 112.7
harm 11 3 1 313.79965356518926 110.7
harm 13 3 1 313.79965356518926 110.7
harm 5 2 10 313.79965356518926 110.7
harm 12 2 5 313.79965356518926 110.7
harm 2 5 22 669.4392609390704 111.2
harm 2 5 18 313.79965356518926 110.7
harm 16 5 2 313.79965356518926 110.7
harm 12 2 10 276.14369513736654 107.8
harm 22 5 18 292.8796766608433 109.5
harm 16 5 22 292.8796766608433 109.5
harm 8 22 5 292.8796766608433 109.5
harm 4 22 5 418.399538086919 113.0
harm 6 22 5 418.399538086919 113.0
harm 16 5 18 276.14369513736654 107.8
harm 8 22 4 292.8796766608433 109.5
harm 8 22 6 292.8796766608433 109.5
harm 6 22 4 418.399538086919 113.0
harm 22 4 15 292.8796766608433 109.5
harm 14 4 22 292.8796766608433 109.5
harm 7 4 22 669.4392609390704 111.2
harm 3 6 22 669.4392609390704 111.2
harm 17 6 22 292.8796766608433 109.5
harm 19 6 22 292.8796766608433 109.5
harm 14 4 15 276.14369513736654 107.8
harm 7 4 15 313.79965356518926 110.7
harm 7 4 14 313.79965356518926 110.7
harm 21 7 20 276.14369513736654 107.8
harm 4 7 20 313.79965356518926 110.7
harm 4 7 21 313.79965356518926 110.7
harm 11 3 6 313.79965356518926 110.7
harm 13 3 6 313.79965356518926 110.7
harm 3 6 17 313.79965356518926 110.7
harm 3 6 19 313.79965356518926 110.7
harm 11 3 13 276.14369513736654 107.8
harm 19 6 17 276.14369513736654 107.8
DIHEDRALS 81
opls 7 1 2 5 0.0 5.439193995129953 -0.20919976904345972 0 0 0.8367990761738389 0 
opls 7 1 2 10 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 7 1 2 12 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 9 1 2 5 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 9 1 2 10 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 9 1 2 12 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 3 1 2 5 0.0 5.439193995129953 -0.20919976904345972 0 0 0.8367990761738389 0 
opls 3 1 2 10 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 3 1 2 12 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 1 2 5 16 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 1 2 5 18 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 1 2 5 22 0.0 11.43067538053464 -0.9581349422190455 0 0 2.029237759721559 0 
opls 10 2 5 16 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 10 2 5 18 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 10 2 5 22 0.0 0.0 0.0 0 0 1.6066542262537706 0 
opls 12 2 5 16 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 12 2 5 18 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 12 2 5 22 0.0 0.0 0.0 0 0 1.6066542262537706 0 
opls 2 1 7 4 0.0 5.439193995129953 -0.20919976904345972 0 0 0.8367990761738389 0 
opls 2 1 7 20 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 2 1 7 21 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 9 1 7 4 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 9 1 7 20 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 9 1 7 21 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 3 1 7 4 0.0 5.439193995129953 -0.20919976904345972 0 0 0.8367990761738389 0 
opls 3 1 7 20 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 3 1 7 21 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 14 4 7 1 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 14 4 7 20 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 14 4 7 21 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 22 4 7 1 0.0 11.43067538053464 -0.9581349422190455 0 0 2.029237759721559 0 
opls 22 4 7 20 0.0 0.0 0.0 0 0 1.6066542262537706 0 
opls 22 4 7 21 0.0 0.0 0.0 0 0 1.6066542262537706 0 
opls 15 4 7 1 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 15 4 7 20 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 15 4 7 21 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 7 4 22 5 0.0 6.016585357689901 -0.5188154272277801 0 0 1.1045747805494674 0 
opls 7 4 22 8 0.0 0.0 0.0 0 0 0.0 0 
opls 7 4 22 6 0.0 6.016585357689901 -0.5188154272277801 0 0 1.1045747805494674 0 
opls 14 4 22 5 0.0 0.0 0.0 0 0 1.2635666050224967 0 
opls 14 4 22 8 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 14 4 22 6 0.0 0.0 0.0 0 0 1.2635666050224967 0 
opls 15 4 22 5 0.0 0.0 0.0 0 0 1.2635666050224967 0 
opls 15 4 22 8 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 15 4 22 6 0.0 0.0 0.0 0 0 1.2635666050224967 0 
opls 2 5 22 4 0.0 6.016585357689901 -0.5188154272277801 0 0 1.1045747805494674 0 
opls 2 5 22 8 0.0 0.0 0.0 0 0 0.0 0 
opls 2 5 22 6 0.0 6.016585357689901 -0.5188154272277801 0 0 1.1045747805494674 0 
opls 16 5 22 4 0.0 0.0 0.0 0 0 1.2635666050224967 0 
opls 16 5 22 8 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 16 5 22 6 0.0 0.0 0.0 0 0 1.2635666050224967 0 
opls 18 5 22 4 0.0 0.0 0.0 0 0 1.2635666050224967 0 
opls 18 5 22 8 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 18 5 22 6 0.0 0.0 0.0 0 0 1.2635666050224967 0 
opls 2 1 3 6 0.0 5.439193995129953 -0.20919976904345972 0 0 0.8367990761738389 0 
opls 2 1 3 11 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 2 1 3 13 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 7 1 3 6 0.0 5.439193995129953 -0.20919976904345972 0 0 0.8367990761738389 0 
opls 7 1 3 11 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 7 1 3 13 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 9 1 3 6 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 9 1 3 11 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 9 1 3 13 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 4 22 6 3 0.0 6.016585357689901 -0.5188154272277801 0 0 1.1045747805494674 0 
opls 4 22 6 17 0.0 0.0 0.0 0 0 1.2635666050224967 0 
opls 4 22 6 19 0.0 0.0 0.0 0 0 1.2635666050224967 0 
opls 5 22 6 3 0.0 6.016585357689901 -0.5188154272277801 0 0 1.1045747805494674 0 
opls 5 22 6 17 0.0 0.0 0.0 0 0 1.2635666050224967 0 
opls 5 22 6 19 0.0 0.0 0.0 0 0 1.2635666050224967 0 
opls 8 22 6 3 0.0 0.0 0.0 0 0 0.0 0 
opls 8 22 6 17 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 8 22 6 19 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 1 3 6 22 0.0 11.43067538053464 -0.9581349422190455 0 0 2.029237759721559 0 
opls 1 3 6 17 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 1 3 6 19 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 11 3 6 22 0.0 0.0 0.0 0 0 1.6066542262537706 0 
opls 11 3 6 17 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 11 3 6 19 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 13 3 6 22 0.0 0.0 0.0 0 0 1.6066542262537706 0 
opls 13 3 6 17 0.0 0.0 0.0 0 0 1.2551986142607583 0 
opls 13 3 6 19 0.0 0.0 0.0 0 0 1.2551986142607583 0 
FINISH
Hexafluorophosphate
NUMMOLS 4
ATOMS 7
      F 18.998403 -0.542063 1 0
      F 18.998403 -0.547209 1 0
      F 18.998403 -0.547209 1 0
      F 18.998403 -0.552955 1 0
      F 18.998403 -0.542063 1 0
      F 18.998403 -0.547209 1 0
      P 30.973762 2.272009 1 0
BONDS 6
harm 1 7 1089.8 1.637 
#F1
harm 2 7 1089.8 1.637 
#F2
harm 3 7 1089.8 1.637 
#F3
harm 4 7 1089.8 1.637 
#F4
harm 5 7 1089.8 1.637 
#F5
harm 6 7 1089.8 1.637 
#F6
ANGLES 10
harm 2 7 1 812.7 90.0
harm 3 7 1 812.7 90.0
harm 4 7 1 812.7 90.0
harm 1 7 6 812.7 90.0
harm 3 7 2 812.7 90.0
harm 2 7 4 812.7 90.0
harm 2 7 6 812.7 90.0
harm 3 7 4 812.7 90.0
harm 3 7 6 812.7 90.0
harm 4 7 6 812.7 90.0
FINISH
VDW 21
F F buck 196313.208000 0.2633 6189.224
F P buck 231915.587453 0.3000 1881.860
F C buck 159618.383466 0.2740 2447.517
F H buck 46735.080364 0.2627 1303.697
F N buck 198350.625926 0.2788 3668.010
F HN buck 11991.671337 0.2528 0.910
P P buck 273974.636000 0.3485 572.188
P C buck 188565.973461 0.3140 744.178
P H buck 55210.720296 0.2992 396.395
P N buck 234322.501283 0.3203 1115.274
P HN buck 14166.420747 0.2865 0.277
C C buck 129782.548000 0.2857 967.866
C H buck 37999.368738 0.2734 515.545
C N buck 161274.967652 0.2909 1450.508
C HN buck 9750.190593 0.2627 0.360
H H buck 11125.933700 0.2621 274.611
H N buck 47220.115943 0.2782 772.629
H HN buck 2854.783585 0.2523 0.192
HN HN buck 732.503854 0.2432 0.000
HN N buck 12116.125755 0.2671 0.539
N N buck 200409.189000 0.2963 2173.827
CLOSE