Time stamp: Sun Jul 12 08:52:02 2020 4-Fluoro-2-(phosphonomethyl)benzenesulfonic acid monohydrate (KIXQIR)

557 4-Fluoro-2-(phosphonomethyl)benzenesulfonic acid monohydrate (KIXQIR)

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The three acidic protons are associated with the phosphonate group, to give a Zwitterionic structure.
                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     8.49   9.25   7.92 104.84 110.00  97.37    548.14  1.746         -337.0 calc'd using PM7
                                       PM7:     8.39   9.08   7.89 103.82 111.03  96.88    530.74  1.803         -460.6 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     8.43   8.48   7.82 106.77 106.19 100.77    491.19  1.948         -466.6 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 28 2020 @ 08:48:12 Feb 21 2020 @ 04:05:26 ARC file May 22 2020 @ 17:39:22
 For X-Ray structure, contact the CCDC: http://www.ccdc.cam.ac.uk/

  Optimized PM7 data set:
 MERS=(1,1,1) CCDC GNORM=4
 4-Fluoro-2-(phosphonomethyl)benzenesulfonic acid monohydrate (KIXQIR)

  F    -0.06597362 +1   -0.0461629 +1    0.0470003 +1
  P    -7.30820277 +1    1.1833281 +1    4.5057693 +1
  F    -4.30672809 +1    0.3094704 +1   -0.1396515 +1
  O    -2.03595959 +1    2.1782862 +1    5.5371205 +1
  O    -4.45338972 +1    2.7746120 +1    5.6931405 +1
  O    -3.64587023 +1    0.4990974 +1    6.3215633 +1
  O    -6.88836016 +1    2.6682042 +1    4.7424726 +1
  O    -8.24625607 +1    0.7082400 +1    5.6625303 +1
  O    -8.20118956 +1    1.1458613 +1    3.2354030 +1
  C    -4.86680977 +1    0.4395376 +1    3.4200415 +1
  C    -3.73573403 +1    1.1677772 +1    3.8100698 +1
  C    -2.79563630 +1    1.5674193 +1    2.8572078 +1
  C    -2.97908465 +1    1.3021511 +1    1.5038716 +1
  C    -4.10474372 +1    0.5659668 +1    1.1424322 +1
  C    -5.03060476 +1    0.0959995 +1    2.0722661 +1
  C    -5.93738419 +1    0.0017443 +1    4.3984714 +1
  H    -1.88609046 +1    2.1098304 +1    3.1617828 +1
  H    -2.28314765 +1    1.7050573 +1    0.7612322 +1
  H    -5.88131556 +1   -0.5004552 +1    1.7333311 +1
  H    -5.92598013 +1    2.7399822 +1    5.2680166 +1
  H    -9.11040458 +1    1.3827041 +1    5.6684024 +1
  H    -7.76422814 +1    1.7262912 +1    2.3455894 +1
  H    -5.51660845 +1   -0.2005959 +1    5.4423648 +1
  H    -6.35345638 +1   -1.0161938 +1    4.0938266 +1
  S    -0.91525429 +1   -1.4378035 +1   -5.5587221 +1
  P     2.93602468 +1   -0.9237898 +1   -4.5932724 +1
  O    -2.33559834 +1   -1.9272448 +1   -5.6227734 +1
  O     0.08343196 +1   -2.5127473 +1   -5.7866130 +1
  O    -0.73572335 +1   -0.2400362 +1   -6.4123813 +1
  O     2.51400255 +1   -2.4081026 +1   -4.8293161 +1
  O     3.87775746 +1   -0.4528016 +1   -5.7484779 +1
  O     3.82511536 +1   -0.8850707 +1   -3.3205043 +1
  C     0.49377739 +1   -0.1773144 +1   -3.5129826 +1
  C    -0.63606625 +1   -0.9083729 +1   -3.9017788 +1
  C    -1.57573449 +1   -1.3083678 +1   -2.9484379 +1
  C    -1.39188500 +1   -1.0416611 +1   -1.5956911 +1
  C    -0.26742665 +1   -0.3026155 +1   -1.2357791 +1
  C     0.65666522 +1    0.1694482 +1   -2.1659371 +1
  C     1.56495674 +1    0.2584332 +1   -4.4920203 +1
  H    -2.48522559 +1   -1.8517766 +1   -3.2522370 +1
  H    -2.08789855 +1   -1.4448797 +1   -0.8531334 +1
  H     1.50576144 +1    0.7692263 +1   -1.8281643 +1
  H     1.55265303 +1   -2.4787734 +1   -5.3580287 +1
  H     4.73953620 +1   -1.1313887 +1   -5.7533996 +1
  H     3.38517890 +1   -1.4674585 +1   -2.4322762 +1
  H     1.14554558 +1    0.4573806 +1   -5.5365956 +1
  H     1.98066284 +1    1.2772851 +1   -4.1900828 +1
  O    -7.34179786 +1    2.2444421 +1    1.1415308 +1
  H    -6.84240435 +1    3.0821731 +1    1.3329926 +1
  H    -8.14072739 +1    2.5618273 +1    0.6361085 +1
  O     2.95929324 +1   -1.9870100 +1   -1.2320324 +1
  H     2.46296575 +1   -2.8269407 +1   -1.4252775 +1
  H     3.75879916 +1   -2.3023642 +1   -0.7252776 +1
  S    -3.45832231 +1    1.6959502 +1    5.4681346 +1
 Tv    -8.39092721 +1    0.0788220 +1    0.0782759 +1 
 Tv     0.99917089 +1   -9.0167935 +1   -0.4235754 +1 
 Tv     2.79108345 +1    2.5331145 +1   -6.9304451 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,1,1) GNORM=5 PM6-D3H4 THREADS=1
 4-Fluoro-2-(phosphonomethyl)benzenesulfonic acid monohydrate (KIXQIR) (PM6-D3H4)

  F     0.13937214 +1    0.1648573 +1   -0.2111337 +1
  P    -7.44611286 +1    1.1122036 +1    4.3368831 +1
  F    -4.52001121 +1    0.0907919 +1    0.1044790 +1
  O    -2.08832817 +1    2.0137993 +1    5.6057083 +1
  O    -4.51602224 +1    2.6774846 +1    5.7643294 +1
  O    -3.73843006 +1    0.5339887 +1    6.6767383 +1
  O    -6.82981802 +1    2.6148877 +1    4.4332374 +1
  O    -8.46939452 +1    0.9722278 +1    5.5963173 +1
  O    -8.15002047 +1    0.9893050 +1    2.9946467 +1
  C    -5.01277483 +1    0.2275424 +1    3.6763370 +1
  C    -3.81529658 +1    0.8714063 +1    4.0483586 +1
  C    -2.80416992 +1    1.0879242 +1    3.0936436 +1
  C    -3.00237209 +1    0.7884059 +1    1.7499598 +1
  C    -4.25043315 +1    0.2651080 +1    1.3917588 +1
  C    -5.23220163 +1   -0.0728256 +1    2.3199879 +1
  C    -6.09044355 +1   -0.1027206 +1    4.6450455 +1
  H    -1.83465512 +1    1.5255397 +1    3.3992090 +1
  H    -2.24071754 +1    1.0086140 +1    0.9989079 +1
  H    -6.15888407 +1   -0.5479662 +1    1.9918626 +1
  H    -6.10747338 +1    2.7876943 +1    5.2289075 +1
  H    -9.39996788 +1    1.5166368 +1    5.4567090 +1
  H    -7.76450748 +1    1.8953993 +1    1.8544208 +1
  H    -5.78759854 +1   -0.0874781 +1    5.7370279 +1
  H    -6.47115083 +1   -1.1570584 +1    4.4536058 +1
  S    -0.80829535 +1   -1.2847232 +1   -5.7066219 +1
  P     3.06622126 +1   -0.8547223 +1   -4.4436348 +1
  O    -2.29208728 +1   -1.7567816 +1   -5.7130576 +1
  O     0.13578819 +1   -2.4202763 +1   -5.8714206 +1
  O    -0.64161160 +1   -0.2766175 +1   -6.7831181 +1
  O     2.45084134 +1   -2.3580493 +1   -4.5394486 +1
  O     4.08921113 +1   -0.7146733 +1   -5.7036753 +1
  O     3.77045862 +1   -0.7314169 +1   -3.1015175 +1
  C     0.63287382 +1    0.0290342 +1   -3.7826444 +1
  C    -0.56438686 +1   -0.6147346 +1   -4.1555444 +1
  C    -1.57690359 +1   -0.8309570 +1   -3.1995702 +1
  C    -1.37862412 +1   -0.5318319 +1   -1.8571579 +1
  C    -0.12895105 +1   -0.0085736 +1   -1.4980406 +1
  C     0.85168656 +1    0.3290723 +1   -2.4263293 +1
  C     1.71009557 +1    0.3592823 +1   -4.7518724 +1
  H    -2.54591196 +1   -1.2678955 +1   -3.5062976 +1
  H    -2.14014397 +1   -0.7514826 +1   -1.1062009 +1
  H     1.77860625 +1    0.8044535 +1   -2.0981670 +1
  H     1.72874912 +1   -2.5312051 +1   -5.3347670 +1
  H     5.01892731 +1   -1.2604739 +1   -5.5650506 +1
  H     3.38587479 +1   -1.6386975 +1   -1.9619509 +1
  H     1.40694768 +1    0.3440860 +1   -5.8436143 +1
  H     2.09014160 +1    1.4139439 +1   -4.5604297 +1
  O    -7.67210324 +1    2.1503867 +1    0.7750795 +1
  H    -6.71563531 +1    2.7112400 +1    0.6422816 +1
  H    -8.40534333 +1    2.8964621 +1    0.5825673 +1
  O     3.29360777 +1   -1.8939507 +1   -0.8825815 +1
  H     2.33669943 +1   -2.4534819 +1   -0.7496821 +1
  H     4.02624516 +1   -2.6408850 +1   -0.6898475 +1
  S    -3.57156604 +1    1.5420199 +1    5.5996564 +1
 Tv    -8.38820023 +1    0.5333628 +1   -0.5942569 +1 
 Tv     1.05500087 +1   -8.4115381 +1    0.0138829 +1 
 Tv     2.83631199 +1    2.6168708 +1   -6.7962285 +1