| Title: | Hydroamination_S_initial_TS146_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490629 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_initial_TS146_0 | |||
| C | 0.022441 | 4.675406 | -1.136248 |
| C | -1.241380 | 5.343211 | -1.591988 |
| C | -1.891021 | 6.132135 | -0.464944 |
| C | -0.798003 | 7.026936 | 0.107784 |
| H | -1.870493 | 4.506563 | -1.949388 |
| H | -2.730941 | 6.741085 | -0.834481 |
| H | -0.549502 | 7.833624 | -0.601000 |
| C | 1.152299 | 4.618141 | -2.079029 |
| C | 1.928943 | 3.453229 | -2.162682 |
| C | 1.461650 | 5.699696 | -2.924724 |
| C | 3.013431 | 3.380910 | -3.030445 |
| H | 1.687158 | 2.574407 | -1.570048 |
| C | 2.547922 | 5.631414 | -3.787511 |
| H | 0.889314 | 6.627036 | -2.874442 |
| C | 3.331303 | 4.473555 | -3.834794 |
| H | 3.596884 | 2.458476 | -3.048778 |
| H | 2.791922 | 6.489356 | -4.419127 |
| H | 4.194296 | 4.429186 | -4.506258 |
| C | -0.112988 | 3.583415 | -0.131835 |
| H | 0.835431 | 3.324573 | 0.367502 |
| H | -0.904630 | 3.778916 | 0.608489 |
| H | -5.507178 | -0.378550 | 5.269938 |
| C | -4.751226 | -0.799259 | 4.609248 |
| C | -3.568198 | -1.322270 | 5.433450 |
| H | -5.212236 | -1.594245 | 4.031454 |
| H | -4.424834 | -0.022330 | 3.923109 |
| C | -2.505568 | -1.919005 | 4.522323 |
| C | -3.038818 | -0.166887 | 6.288335 |
| C | -4.055849 | -2.436481 | 6.372767 |
| C | -3.111939 | 3.520282 | 2.169283 |
| C | -1.163324 | -1.563081 | 4.590371 |
| C | -2.854378 | -2.918309 | 3.616395 |
| H | -2.245695 | -0.500873 | 6.953056 |
| H | -3.845997 | 0.224980 | 6.904568 |
| H | -2.669260 | 0.642469 | 5.663146 |
| H | -4.809462 | -2.050325 | 7.056169 |
| H | -3.225727 | -2.826678 | 6.957989 |
| H | -4.491057 | -3.257556 | 5.809045 |
| C | -3.120447 | 2.130182 | 2.242820 |
| C | -2.165006 | 4.266799 | 2.852687 |
| H | -3.852476 | 4.028430 | 1.568497 |
| C | -0.204590 | -2.199578 | 3.822554 |
| H | -0.836345 | -0.788016 | 5.264577 |
| C | -1.904123 | -3.559964 | 2.849731 |
| H | -3.885019 | -3.223107 | 3.512665 |
| C | -4.173837 | 1.337813 | 1.590986 |
| C | -2.135699 | 1.517384 | 3.016631 |
| C | -1.186172 | 3.657758 | 3.630562 |
| H | -2.216266 | 5.343477 | 2.782164 |
| C | -0.556214 | -3.226825 | 2.955816 |
| H | 0.830426 | -1.913454 | 3.924876 |
| H | -2.212799 | -4.328538 | 2.156328 |
| C | -3.904829 | 0.036439 | 1.098155 |
| C | -5.469514 | 1.796582 | 1.518393 |
| C | -1.192143 | 2.267040 | 3.685277 |
| H | -2.111484 | 0.445861 | 3.118032 |
| C | -0.168600 | 4.424372 | 4.457926 |
| C | 0.449876 | -4.000448 | 2.214913 |
| O | -2.600017 | -0.448045 | 1.158585 |
| C | -4.898470 | -0.787189 | 0.611263 |
| H | -5.721814 | 2.762618 | 1.929902 |
| C | -6.497252 | 1.034910 | 0.930158 |
| H | -0.452286 | 1.744080 | 4.268700 |
| C | 1.235731 | 3.847981 | 4.221529 |
| C | -0.148906 | 5.924768 | 4.147912 |
| C | -0.545814 | 4.254601 | 5.938631 |
| C | 1.498969 | -3.371227 | 1.510793 |
| C | 0.386748 | -5.372886 | 2.177937 |
| P | -1.827070 | -0.597237 | -0.255218 |
| C | -6.212902 | -0.271284 | 0.452328 |
| C | -4.566840 | -2.200581 | 0.323713 |
| C | -7.813117 | 1.533286 | 0.813291 |
| H | 1.330495 | 2.854762 | 4.648664 |
| H | 1.979164 | 4.483061 | 4.698924 |
| H | 1.461517 | 3.767743 | 3.159634 |
| H | 0.594809 | 6.416492 | 4.771798 |
| H | -1.110175 | 6.383632 | 4.367247 |
| H | 0.108032 | 6.122404 | 3.108576 |
| H | -0.561635 | 3.204405 | 6.216134 |
| H | -1.533008 | 4.670857 | 6.128710 |
| H | 0.173820 | 4.767898 | 6.572595 |
| O | 1.586788 | -1.975406 | 1.528828 |
| C | 2.425594 | -4.067945 | 0.771330 |
| H | -0.397108 | -5.883390 | 2.719243 |
| C | 1.312848 | -6.139534 | 1.445612 |
| O | -2.893022 | -1.411151 | -1.160778 |
| N | -0.570727 | -1.454991 | 0.101735 |
| N | -1.670143 | 0.817588 | -0.976106 |
| C | -7.237381 | -0.998806 | -0.189620 |
| C | -5.224357 | -3.268574 | 0.998095 |
| C | -3.524075 | -2.483208 | -0.528268 |
| H | -8.025751 | 2.521620 | 1.193361 |
| C | -8.792553 | 0.790889 | 0.215905 |
| P | 0.976857 | -1.244044 | 0.217845 |
| C | 3.399969 | -3.337584 | -0.068399 |
| C | 2.344716 | -5.489953 | 0.716728 |
| C | 1.211766 | -7.546360 | 1.392326 |
| S | -2.057310 | 1.172160 | -2.466864 |
| H | -0.449515 | 2.680116 | -0.678866 |
| C | -8.496258 | -0.477427 | -0.306620 |
| H | -7.009325 | -1.973354 | -0.593949 |
| C | -6.255801 | -3.067997 | 1.939890 |
| C | -4.785215 | -4.596915 | 0.749647 |
| C | -3.056176 | -3.794073 | -0.763454 |
| H | -9.794072 | 1.181932 | 0.124107 |
| O | 1.571350 | -2.123810 | -0.997320 |
| N | 1.465232 | 0.257747 | 0.340483 |
| C | 2.925765 | -2.451516 | -1.013642 |
| C | 4.796167 | -3.590817 | 0.006891 |
| C | 3.208085 | -6.281884 | -0.069667 |
| H | 0.428187 | -8.027214 | 1.960278 |
| C | 2.075272 | -8.285223 | 0.634442 |
| O | -1.609714 | 2.533321 | -2.758488 |
| O | -1.729636 | 0.151798 | -3.445555 |
| H | -9.270067 | -1.038975 | -0.807185 |
| H | -6.584216 | -2.063581 | 2.157144 |
| C | -6.839540 | -4.125926 | 2.581691 |
| C | -5.418175 | -5.666006 | 1.419761 |
| C | -3.708284 | -4.825081 | -0.128271 |
| C | -1.901569 | -4.047742 | -1.635078 |
| S | 2.860032 | 0.971027 | 0.297167 |
| C | 3.742206 | -1.943084 | -2.058184 |
| C | 5.636248 | -3.066465 | -1.008989 |
| C | 5.376601 | -4.310237 | 1.072142 |
| C | 3.075618 | -7.643095 | -0.109225 |
| H | 3.980191 | -5.803726 | -0.650957 |
| H | 1.988978 | -9.361000 | 0.595733 |
| H | -7.624805 | -3.952412 | 3.302707 |
| C | -6.424966 | -5.438613 | 2.314686 |
| H | -5.081992 | -6.672095 | 1.214351 |
| H | -3.385513 | -5.842351 | -0.297614 |
| C | -1.755783 | -3.421282 | -2.868105 |
| C | -0.934901 | -4.975324 | -1.252136 |
| O | 2.726206 | 2.281189 | 0.946877 |
| O | 3.466770 | 0.967758 | -1.028494 |
| C | 5.071971 | -2.301912 | -2.047673 |
| C | 3.180942 | -1.112317 | -3.132799 |
| C | 7.021016 | -3.331588 | -0.948879 |
| C | 6.726319 | -4.527757 | 1.112579 |
| H | 4.737488 | -4.676393 | 1.862465 |
| H | 3.743747 | -8.231603 | -0.720679 |
| H | -6.900921 | -6.262145 | 2.825878 |
| C | -0.705005 | -3.751466 | -3.704945 |
| H | -2.473154 | -2.685305 | -3.194991 |
| C | 0.110689 | -5.295706 | -2.092649 |
| H | -0.996559 | -5.445755 | -0.281141 |
| H | 5.718914 | -1.980633 | -2.848862 |
| C | 3.968628 | -0.162726 | -3.778974 |
| C | 1.859232 | -1.246340 | -3.558187 |
| H | 7.654977 | -2.936970 | -1.728639 |
| C | 7.553779 | -4.046884 | 0.086639 |
| H | 7.163484 | -5.066797 | 1.939588 |
| C | 0.238773 | -4.708636 | -3.349986 |
| H | -0.644827 | -3.246282 | -4.654619 |
| H | 0.828340 | -6.030097 | -1.757759 |
| C | 3.453189 | 0.622048 | -4.795151 |
| H | 4.987732 | -0.008137 | -3.459311 |
| C | 1.340236 | -0.430140 | -4.541774 |
| H | 1.213939 | -1.993155 | -3.127392 |
| H | 8.615905 | -4.232984 | 0.131821 |
| C | 1.337084 | -5.174313 | -4.293570 |
| C | 2.121900 | 0.524031 | -5.185379 |
| H | 4.111838 | 1.330081 | -5.274358 |
| H | 0.294935 | -0.538678 | -4.783237 |
| C | -6.106368 | 0.590017 | -3.047995 |
| C | 1.039647 | -6.633952 | -4.672214 |
| C | 1.406424 | -4.343831 | -5.578344 |
| C | 2.703843 | -5.095236 | -3.603134 |
| C | 1.489697 | 1.400097 | -6.252791 |
| C | -6.658755 | 1.686687 | -2.397692 |
| C | -4.721804 | 0.405190 | -3.066044 |
| H | 1.797226 | -7.006282 | -5.358907 |
| H | 0.067957 | -6.707690 | -5.156319 |
| H | 1.030933 | -7.270868 | -3.791280 |
| H | 2.223073 | -4.707729 | -6.199430 |
| H | 1.592827 | -3.296144 | -5.354891 |
| H | 0.487361 | -4.430621 | -6.153006 |
| H | 2.742639 | -5.733350 | -2.725316 |
| H | 2.912824 | -4.074420 | -3.296145 |
| H | 3.486446 | -5.414938 | -4.288850 |
| C | 0.864330 | 0.506370 | -7.333737 |
| C | 0.397539 | 2.256482 | -5.596167 |
| C | 2.498541 | 2.332089 | -6.930267 |
| C | -5.828544 | 2.577546 | -1.722924 |
| C | -3.873382 | 1.308622 | -2.423772 |
| H | 0.458580 | 1.117842 | -8.137435 |
| H | 0.057572 | -0.092917 | -6.923900 |
| H | 1.613864 | -0.162253 | -7.753262 |
| H | -0.117607 | 2.848931 | -6.350359 |
| H | 0.833239 | 2.932705 | -4.863647 |
| H | -0.333941 | 1.643460 | -5.077306 |
| H | 3.294395 | 1.765102 | -7.408517 |
| H | 2.930491 | 3.023786 | -6.211534 |
| H | 1.993846 | 2.917433 | -7.696660 |
| C | -4.453547 | 2.375896 | -1.735306 |
| C | 5.266348 | -0.332437 | 0.971080 |
| C | 3.987647 | 0.061672 | 1.373689 |
| C | 6.126149 | -0.966753 | 1.868179 |
| C | 3.615498 | -0.142049 | 2.705596 |
| C | 5.722934 | -1.194675 | 3.177368 |
| C | 4.455640 | -0.796249 | 3.595571 |
| H | -1.071372 | 7.488015 | 1.070175 |
| H | -2.294903 | 5.460472 | 0.308689 |
| H | -1.052938 | 5.997842 | -2.455582 |
| N | 0.412562 | 6.191261 | 0.251611 |
| H | 0.355373 | 5.616148 | 1.099188 |
| S | 1.852182 | 7.178551 | 0.423543 |
| O | 1.627019 | 7.984788 | 1.608033 |
| O | 2.068643 | 7.790891 | -0.868728 |
| C | 3.084490 | 5.963266 | 0.780927 |
| C | 3.288347 | 5.625433 | 2.120227 |
| C | 3.811877 | 5.384041 | -0.256932 |
| C | 4.203494 | 4.626581 | 2.423791 |
| H | 2.735409 | 6.138281 | 2.909518 |
| C | 4.731473 | 4.387713 | 0.051847 |
| H | 3.654301 | 5.697895 | -1.290772 |
| C | 4.889075 | 4.018869 | 1.381046 |
| H | 4.369437 | 4.294572 | 3.448348 |
| H | 5.286414 | 3.866101 | -0.727844 |
| N | 5.780662 | 2.888446 | 1.699392 |
| O | 6.480219 | 2.462349 | 0.809375 |
| O | 5.744469 | 2.448531 | 2.827493 |
| F | 2.444738 | 0.268020 | 3.152627 |
| F | 4.075386 | -1.005978 | 4.846346 |
| F | 6.538120 | -1.789764 | 4.025884 |
| F | 5.728160 | -0.127194 | -0.241994 |
| F | 7.343884 | -1.310223 | 1.488088 |
| F | -7.961858 | 1.886587 | -2.424612 |
| F | -6.347009 | 3.618447 | -1.089702 |
| F | -3.711964 | 3.251956 | -1.069290 |
| F | -4.274509 | -0.644595 | -3.717424 |
| F | -6.897131 | -0.266824 | -3.671531 |
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