| Title: | Hydroamination_S_second_TS34 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490663 |
| Program: | GRRM 26 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_second_TS34 | |||
| C | 0.367720 | 4.430190 | -1.123768 |
| C | -0.781433 | 5.246686 | -1.691937 |
| C | -0.670558 | 6.735652 | -1.358240 |
| C | -0.239520 | 6.814867 | 0.094741 |
| H | -1.712109 | 4.844014 | -1.269748 |
| H | 0.078087 | 7.242403 | -1.988812 |
| H | -0.005345 | 7.837703 | 0.432163 |
| C | 1.526851 | 4.162212 | -1.992182 |
| C | 2.310221 | 3.012182 | -1.800048 |
| C | 1.827830 | 5.012036 | -3.075055 |
| C | 3.352586 | 2.714986 | -2.675993 |
| H | 2.120769 | 2.337595 | -0.964456 |
| C | 2.883881 | 4.728327 | -3.928480 |
| H | 1.241008 | 5.913734 | -3.252716 |
| C | 3.644517 | 3.570626 | -3.733791 |
| H | 3.938420 | 1.807840 | -2.520404 |
| H | 3.108474 | 5.404982 | -4.756999 |
| H | 4.464577 | 3.334246 | -4.418063 |
| C | 0.012076 | 3.453043 | -0.064653 |
| H | 0.873821 | 3.100857 | 0.521792 |
| H | -0.783590 | 3.840491 | 0.593809 |
| H | -5.558528 | -0.241121 | 5.243910 |
| C | -4.815456 | -0.696679 | 4.591620 |
| C | -3.659789 | -1.262347 | 5.425981 |
| H | -5.302556 | -1.477306 | 4.015584 |
| H | -4.453091 | 0.061737 | 3.902700 |
| C | -2.620596 | -1.907465 | 4.520709 |
| C | -3.084587 | -0.125412 | 6.275851 |
| C | -4.198347 | -2.347089 | 6.372000 |
| C | -2.114609 | 1.666264 | 3.031499 |
| C | -1.271112 | -1.577288 | 4.563308 |
| C | -3.001509 | -2.921073 | 3.643427 |
| H | -2.301988 | -0.488282 | 6.937819 |
| H | -3.874632 | 0.298261 | 6.893544 |
| H | -2.685568 | 0.668176 | 5.648841 |
| H | -4.933927 | -1.922219 | 7.052180 |
| H | -3.386943 | -2.770155 | 6.960541 |
| H | -4.670755 | -3.151646 | 5.814550 |
| C | -3.074717 | 2.320090 | 2.259409 |
| C | -1.110919 | 2.369148 | 3.662113 |
| H | -2.151595 | 0.597729 | 3.159022 |
| C | -0.333286 | -2.251154 | 3.801792 |
| H | -0.916920 | -0.788955 | 5.206901 |
| C | -2.073787 | -3.599735 | 2.880826 |
| H | -4.040092 | -3.204649 | 3.556721 |
| C | -4.175604 | 1.574733 | 1.630232 |
| C | -2.986211 | 3.705456 | 2.154971 |
| C | -1.023384 | 3.755838 | 3.573009 |
| H | -0.383202 | 1.809718 | 4.225729 |
| C | -0.717648 | -3.291364 | 2.962617 |
| H | 0.704624 | -1.969893 | 3.883991 |
| H | -2.408201 | -4.374687 | 2.206279 |
| C | -3.971547 | 0.259265 | 1.142932 |
| C | -5.448537 | 2.093038 | 1.564454 |
| C | -1.982922 | 4.406597 | 2.804817 |
| H | -3.701908 | 4.247337 | 1.554229 |
| C | 0.066368 | 4.474280 | 4.350058 |
| C | 0.262327 | -4.082182 | 2.205289 |
| O | -2.686559 | -0.277541 | 1.200467 |
| C | -5.003926 | -0.522662 | 0.667384 |
| H | -5.651515 | 3.072693 | 1.970989 |
| C | -6.513194 | 1.376516 | 0.984536 |
| H | -1.975146 | 5.483215 | 2.714054 |
| C | 1.431878 | 3.865930 | 4.003867 |
| C | 0.111715 | 5.981727 | 4.075794 |
| C | -0.212997 | 4.276063 | 5.848318 |
| C | 1.320236 | -3.456355 | 1.512256 |
| C | 0.173124 | -5.451547 | 2.124792 |
| P | -1.925194 | -0.480839 | -0.210096 |
| C | -6.292817 | 0.056151 | 0.511063 |
| C | -4.739724 | -1.950786 | 0.378350 |
| C | -7.803713 | 1.937066 | 0.867980 |
| H | 2.216558 | 4.382815 | 4.553190 |
| H | 1.639253 | 3.933526 | 2.937068 |
| H | 1.479485 | 2.811703 | 4.257090 |
| H | 0.910356 | 6.433629 | 4.660847 |
| H | -0.819879 | 6.460554 | 4.368786 |
| H | 0.305253 | 6.201482 | 3.027005 |
| H | -0.202059 | 3.221428 | 6.106040 |
| H | -1.188370 | 4.682080 | 6.109131 |
| H | 0.542921 | 4.783321 | 6.443921 |
| O | 1.434917 | -2.065935 | 1.569232 |
| C | 2.231617 | -4.143707 | 0.745251 |
| H | -0.616479 | -5.966097 | 2.653557 |
| C | 1.082122 | -6.210917 | 1.362981 |
| O | -3.038784 | -1.231256 | -1.107009 |
| N | -0.712095 | -1.393016 | 0.165593 |
| N | -1.671666 | 0.904153 | -0.960747 |
| C | -7.351764 | -0.622012 | -0.128782 |
| C | -5.442636 | -2.994301 | 1.045770 |
| C | -3.713863 | -2.277611 | -0.477234 |
| H | -7.967950 | 2.935509 | 1.245691 |
| C | -8.818453 | 1.241645 | 0.272761 |
| P | 0.842245 | -1.273169 | 0.291246 |
| C | 3.214476 | -3.384314 | -0.060884 |
| C | 2.125106 | -5.560730 | 0.649267 |
| C | 0.955365 | -7.613479 | 1.266873 |
| S | -2.065377 | 1.258377 | -2.452776 |
| H | -0.429312 | 2.565063 | -0.564323 |
| C | -8.583814 | -0.040191 | -0.247597 |
| H | -7.171288 | -1.607078 | -0.531621 |
| C | -6.470943 | -2.756304 | 1.981855 |
| C | -5.055848 | -4.338447 | 0.792410 |
| C | -3.299542 | -3.604803 | -0.723224 |
| H | -9.799845 | 1.680732 | 0.180658 |
| O | 1.383614 | -2.143305 | -0.959415 |
| N | 1.516185 | 0.175043 | 0.384781 |
| C | 2.746820 | -2.441620 | -0.952379 |
| C | 4.611411 | -3.639409 | 0.006024 |
| C | 2.974289 | -6.344647 | -0.159834 |
| H | 0.164284 | -8.097200 | 1.821720 |
| C | 1.803917 | -8.345480 | 0.485594 |
| O | -1.503724 | 2.565977 | -2.786443 |
| O | -1.853886 | 0.188386 | -3.409565 |
| H | -9.383652 | -0.564662 | -0.747502 |
| H | -6.764264 | -1.740686 | 2.196799 |
| C | -7.097487 | -3.792389 | 2.619294 |
| C | -5.731415 | -5.383179 | 1.459356 |
| C | -3.990702 | -4.609845 | -0.088385 |
| C | -2.155644 | -3.880969 | -1.601801 |
| S | 2.268877 | 0.805258 | 1.621412 |
| C | 3.577821 | -1.846390 | -1.935143 |
| C | 5.464478 | -3.028536 | -0.950559 |
| C | 5.182489 | -4.451169 | 1.008460 |
| C | 2.816653 | -7.701411 | -0.239341 |
| H | 3.756117 | -5.862969 | -0.725286 |
| H | 1.697079 | -9.417774 | 0.415099 |
| H | -7.879569 | -3.590314 | 3.336268 |
| C | -6.730944 | -5.119164 | 2.352555 |
| H | -5.434423 | -6.401264 | 1.252518 |
| H | -3.712262 | -5.639465 | -0.261461 |
| C | -1.973156 | -3.202048 | -2.802322 |
| C | -1.224795 | -4.858358 | -1.255189 |
| O | 1.602066 | 0.627105 | 2.899024 |
| O | 2.658535 | 2.180857 | 1.280043 |
| C | 4.914528 | -2.171577 | -1.924764 |
| C | 2.984502 | -1.025386 | -3.004601 |
| C | 6.847404 | -3.309787 | -0.907905 |
| C | 6.529852 | -4.684786 | 1.034658 |
| H | 4.537601 | -4.880281 | 1.760542 |
| H | 3.474185 | -8.284639 | -0.867121 |
| H | -7.238865 | -5.924995 | 2.861243 |
| C | -0.912481 | -3.509389 | -3.633349 |
| H | -2.665782 | -2.436541 | -3.112358 |
| C | -0.177649 | -5.168181 | -2.098267 |
| H | -1.314007 | -5.376046 | -0.310595 |
| H | 5.575702 | -1.743294 | -2.663518 |
| C | 3.387755 | -1.210670 | -4.325474 |
| C | 1.967291 | -0.106623 | -2.760837 |
| H | 7.489079 | -2.852435 | -1.646256 |
| C | 7.367428 | -4.124656 | 0.058126 |
| H | 6.957670 | -5.299512 | 1.811802 |
| C | -0.004452 | -4.511463 | -3.315159 |
| H | -0.818752 | -2.943860 | -4.544884 |
| H | 0.508884 | -5.945204 | -1.795068 |
| C | 2.769028 | -0.531914 | -5.359902 |
| H | 4.166182 | -1.925007 | -4.553694 |
| C | 1.347019 | 0.558837 | -3.798968 |
| H | 1.649091 | 0.105291 | -1.754924 |
| H | 8.426885 | -4.327174 | 0.088204 |
| C | 1.097230 | -4.950469 | -4.266976 |
| C | 1.719631 | 0.351650 | -5.123559 |
| H | 3.105790 | -0.727678 | -6.365762 |
| H | 0.537927 | 1.225260 | -3.551745 |
| C | -6.157810 | 1.007176 | -2.954326 |
| C | 0.755047 | -6.363166 | -4.765652 |
| C | 1.227251 | -4.022126 | -5.477606 |
| C | 2.447372 | -4.978900 | -3.542066 |
| C | 0.930849 | 1.007382 | -6.242652 |
| C | -6.607176 | 2.141322 | -2.289191 |
| C | -4.793153 | 0.711785 | -3.002278 |
| H | 1.516756 | -6.712467 | -5.460018 |
| H | -0.204965 | -6.360088 | -5.277574 |
| H | 0.696957 | -7.063993 | -3.936604 |
| H | 2.062012 | -4.346934 | -6.096682 |
| H | 1.415274 | -2.999546 | -5.159623 |
| H | 0.328750 | -4.047538 | -6.089549 |
| H | 3.241232 | -5.243789 | -4.238435 |
| H | 2.448611 | -5.706983 | -2.736495 |
| H | 2.665009 | -4.000895 | -3.123000 |
| C | -0.353722 | 0.184856 | -6.423096 |
| C | 0.560319 | 2.451507 | -5.877986 |
| C | 1.707858 | 1.032482 | -7.564378 |
| C | -5.695115 | 2.956949 | -1.625210 |
| C | -3.862228 | 1.540133 | -2.372624 |
| H | -0.982007 | 0.631650 | -7.191291 |
| H | -0.911226 | 0.144887 | -5.489963 |
| H | -0.110491 | -0.832596 | -6.724246 |
| H | 0.080418 | 2.932097 | -6.728675 |
| H | 1.451925 | 3.019072 | -5.617263 |
| H | -0.131185 | 2.486200 | -5.040950 |
| H | 1.861234 | 0.029657 | -7.954589 |
| H | 2.675126 | 1.513943 | -7.434788 |
| H | 1.145190 | 1.591485 | -8.309202 |
| C | -4.341033 | 2.647200 | -1.670253 |
| C | 4.763349 | 0.082225 | 0.652222 |
| C | 3.854611 | -0.072790 | 1.700680 |
| C | 6.026649 | -0.494406 | 0.682493 |
| C | 4.235662 | -0.861955 | 2.786186 |
| C | 6.408035 | -1.237503 | 1.795460 |
| C | 5.503389 | -1.443946 | 2.829796 |
| H | -1.023088 | 6.410854 | 0.755369 |
| H | -1.635480 | 7.244454 | -1.511691 |
| H | -0.838536 | 5.069204 | -2.775129 |
| N | 0.939764 | 5.931227 | 0.229524 |
| H | 0.931401 | 5.409690 | 1.112188 |
| S | 2.437937 | 6.835172 | 0.195340 |
| O | 2.342919 | 7.808144 | 1.267446 |
| O | 2.622772 | 7.253249 | -1.177141 |
| C | 3.606238 | 5.592928 | 0.661829 |
| C | 3.767091 | 5.329192 | 2.023525 |
| C | 4.335244 | 4.932517 | -0.322696 |
| C | 4.642940 | 4.323888 | 2.408962 |
| H | 3.216362 | 5.906867 | 2.768758 |
| C | 5.237332 | 3.948512 | 0.069316 |
| H | 4.200093 | 5.183186 | -1.377369 |
| C | 5.357545 | 3.657918 | 1.421685 |
| H | 4.773999 | 4.048435 | 3.455354 |
| H | 5.823948 | 3.392648 | -0.661823 |
| N | 6.284146 | 2.588090 | 1.830623 |
| O | 7.106601 | 2.226842 | 1.018261 |
| O | 6.157878 | 2.134046 | 2.945312 |
| F | 3.439164 | -1.092461 | 3.807068 |
| F | 5.858340 | -2.176004 | 3.871866 |
| F | 7.619986 | -1.748247 | 1.866745 |
| F | 4.458671 | 0.817291 | -0.410300 |
| F | 6.873111 | -0.301625 | -0.311200 |
| F | -7.890197 | 2.445188 | -2.288522 |
| F | -6.116035 | 4.029176 | -0.972572 |
| F | -3.517598 | 3.450820 | -1.011459 |
| F | -4.447341 | -0.368196 | -3.665684 |
| F | -7.027058 | 0.221001 | -3.566243 |
| Charge: |