| Title: | Hydroamination_S_second_TS105 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490669 |
| Program: | GRRM 26 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_second_TS105 | |||
| C | 0.464062 | 4.486594 | -1.154046 |
| C | -0.675480 | 5.291923 | -1.705503 |
| C | -1.245160 | 6.239534 | -0.658587 |
| C | -0.063194 | 7.035721 | -0.118336 |
| H | -1.406922 | 4.528742 | -2.031053 |
| H | -1.992229 | 6.916752 | -1.101493 |
| H | 0.294273 | 7.748884 | -0.878662 |
| C | 1.619261 | 4.190386 | -2.016924 |
| C | 2.338165 | 2.993632 | -1.847048 |
| C | 2.006876 | 5.070768 | -3.046352 |
| C | 3.393404 | 2.678301 | -2.699355 |
| H | 2.086254 | 2.296964 | -1.046575 |
| C | 3.072950 | 4.762959 | -3.879997 |
| H | 1.500989 | 6.027011 | -3.182333 |
| C | 3.761963 | 3.557877 | -3.713709 |
| H | 3.930431 | 1.738932 | -2.559266 |
| H | 3.366577 | 5.464549 | -4.664978 |
| H | 4.592397 | 3.306570 | -4.379927 |
| C | 0.117628 | 3.526560 | -0.070800 |
| H | 0.985450 | 3.216615 | 0.531536 |
| H | -0.696644 | 3.887585 | 0.575982 |
| H | -5.702213 | -0.373532 | 5.165109 |
| C | -4.939951 | -0.804687 | 4.518409 |
| C | -3.789588 | -1.364867 | 5.364010 |
| H | -5.403581 | -1.583112 | 3.920293 |
| H | -4.579084 | -0.028017 | 3.849339 |
| C | -2.722931 | -1.977731 | 4.468274 |
| C | -3.249501 | -0.233528 | 6.243750 |
| C | -4.326558 | -2.474822 | 6.281389 |
| C | -2.240783 | 1.570951 | 3.057602 |
| C | -1.379003 | -1.630478 | 4.544123 |
| C | -3.072601 | -2.979977 | 3.565367 |
| H | -2.473640 | -0.595124 | 6.914287 |
| H | -4.058057 | 0.166354 | 6.853346 |
| H | -2.851711 | 0.576907 | 5.637932 |
| H | -5.081854 | -2.074383 | 6.954756 |
| H | -3.518893 | -2.894002 | 6.877812 |
| H | -4.774465 | -3.277663 | 5.701670 |
| C | -3.178635 | 2.240697 | 2.275630 |
| C | -1.253678 | 2.256518 | 3.737698 |
| H | -2.278028 | 0.499466 | 3.155932 |
| C | -0.416392 | -2.279422 | 3.791431 |
| H | -1.049385 | -0.848602 | 5.208354 |
| C | -2.120000 | -3.635436 | 2.813635 |
| H | -4.105524 | -3.274050 | 3.450585 |
| C | -4.255005 | 1.506450 | 1.595073 |
| C | -3.094251 | 3.630011 | 2.207509 |
| C | -1.175888 | 3.641388 | 3.689490 |
| H | -0.538556 | 1.679805 | 4.296861 |
| C | -0.769596 | -3.313134 | 2.931142 |
| H | 0.616071 | -1.985966 | 3.897943 |
| H | -2.429768 | -4.403660 | 2.119917 |
| C | -4.021557 | 0.205916 | 1.082640 |
| C | -5.530543 | 2.013931 | 1.505666 |
| C | -2.116471 | 4.310730 | 2.907497 |
| H | -3.794694 | 4.184120 | 1.599538 |
| C | -0.135844 | 4.422582 | 4.474496 |
| C | 0.232932 | -4.091155 | 2.190418 |
| O | -2.730575 | -0.312506 | 1.161595 |
| C | -5.032408 | -0.578540 | 0.568068 |
| H | -5.755105 | 2.981385 | 1.929967 |
| C | -6.570911 | 1.298318 | 0.881912 |
| H | -2.103010 | 5.391007 | 2.848000 |
| C | 0.846617 | 3.507831 | 5.210754 |
| C | 0.676838 | 5.294060 | 3.507382 |
| C | -0.853285 | 5.311207 | 5.501021 |
| C | 1.301546 | -3.458915 | 1.520224 |
| C | 0.149496 | -5.460687 | 2.103540 |
| P | -1.928525 | -0.489294 | -0.229079 |
| C | -6.323491 | -0.010598 | 0.390150 |
| C | -4.743588 | -1.998094 | 0.263840 |
| C | -7.863792 | 1.847058 | 0.741178 |
| H | 1.609992 | 4.111605 | 5.698670 |
| H | 1.335089 | 2.823343 | 4.520055 |
| H | 0.337503 | 2.931148 | 5.978789 |
| H | 1.392046 | 5.895125 | 4.065861 |
| H | 0.033392 | 5.976120 | 2.955192 |
| H | 1.216763 | 4.641473 | 2.821288 |
| H | -1.454805 | 4.699271 | 6.169086 |
| H | -1.509708 | 6.028330 | 5.014669 |
| H | -0.127560 | 5.860499 | 6.097025 |
| O | 1.414469 | -2.067869 | 1.587366 |
| C | 2.223534 | -4.141779 | 0.761392 |
| H | -0.647800 | -5.978920 | 2.616907 |
| C | 1.071872 | -6.215122 | 1.353668 |
| O | -3.014629 | -1.233128 | -1.164257 |
| N | -0.720398 | -1.397130 | 0.170618 |
| N | -1.651771 | 0.904951 | -0.958311 |
| C | -7.357321 | -0.688027 | -0.289746 |
| C | -5.449572 | -3.059036 | 0.899326 |
| C | -3.690770 | -2.298367 | -0.568364 |
| H | -8.049774 | 2.836122 | 1.133529 |
| C | -8.854347 | 1.152656 | 0.104902 |
| P | 0.833080 | -1.273246 | 0.305075 |
| C | 3.211523 | -3.379412 | -0.035116 |
| C | 2.121587 | -5.558590 | 0.656232 |
| C | 0.950505 | -7.617724 | 1.250906 |
| S | -2.045053 | 1.278109 | -2.444142 |
| H | -0.278206 | 2.612977 | -0.561760 |
| C | -8.591755 | -0.116382 | -0.432479 |
| H | -7.155123 | -1.663463 | -0.705353 |
| C | -6.502197 | -2.846727 | 1.814262 |
| C | -5.039941 | -4.394370 | 0.636373 |
| C | -3.253195 | -3.616621 | -0.821865 |
| H | -9.837392 | 1.583766 | -0.005695 |
| O | 1.382463 | -2.145302 | -0.941497 |
| N | 1.503836 | 0.176528 | 0.397161 |
| C | 2.746393 | -2.438741 | -0.930095 |
| C | 4.607801 | -3.634255 | 0.038912 |
| C | 2.981637 | -6.336679 | -0.147116 |
| H | 0.154245 | -8.105790 | 1.794422 |
| C | 1.810521 | -8.344008 | 0.476988 |
| O | -1.435935 | 2.564749 | -2.783697 |
| O | -1.882510 | 0.210897 | -3.412878 |
| H | -9.371670 | -0.639668 | -0.964030 |
| H | -6.811683 | -1.837790 | 2.037975 |
| C | -7.131199 | -3.899504 | 2.421166 |
| C | -5.718949 | -5.456892 | 1.270967 |
| C | -3.949432 | -4.639106 | -0.220652 |
| C | -2.085371 | -3.871965 | -1.674805 |
| S | 2.246269 | 0.815182 | 1.636642 |
| C | 3.581111 | -1.842140 | -1.908981 |
| C | 5.464624 | -3.023092 | -0.913922 |
| C | 5.174332 | -4.446461 | 1.043630 |
| C | 2.829043 | -7.693536 | -0.234046 |
| H | 3.768006 | -5.850806 | -0.702455 |
| H | 1.708177 | -9.416376 | 0.401135 |
| H | -7.932100 | -3.717418 | 3.122565 |
| C | -6.742870 | -5.217827 | 2.143317 |
| H | -5.404709 | -6.468239 | 1.056661 |
| H | -3.654751 | -5.662726 | -0.402162 |
| C | -1.872843 | -3.172020 | -2.858316 |
| C | -1.164257 | -4.857232 | -1.323612 |
| O | 1.560677 | 0.657401 | 2.907036 |
| O | 2.652174 | 2.184748 | 1.291468 |
| C | 4.918783 | -2.165270 | -1.889436 |
| C | 2.996256 | -1.020227 | -2.982226 |
| C | 6.847311 | -3.305330 | -0.866141 |
| C | 6.521357 | -4.681003 | 1.074755 |
| H | 4.526007 | -4.875482 | 1.792825 |
| H | 3.495260 | -8.271999 | -0.857098 |
| H | -7.253328 | -6.037019 | 2.627555 |
| C | -0.797737 | -3.473360 | -3.673226 |
| H | -2.553094 | -2.395223 | -3.168249 |
| C | -0.102629 | -5.160276 | -2.150631 |
| H | -1.273738 | -5.388104 | -0.388507 |
| H | 5.584910 | -1.734779 | -2.622357 |
| C | 3.437067 | -1.176105 | -4.295200 |
| C | 1.954421 | -0.124896 | -2.752718 |
| H | 7.492165 | -2.848049 | -1.601726 |
| C | 7.362949 | -4.120993 | 0.101452 |
| H | 6.945983 | -5.296189 | 1.853275 |
| C | 0.095383 | -4.489016 | -3.355753 |
| H | -0.681788 | -2.893656 | -4.573356 |
| H | 0.574506 | -5.944739 | -1.845393 |
| C | 2.836629 | -0.489119 | -5.335384 |
| H | 4.233378 | -1.873028 | -4.515118 |
| C | 1.350634 | 0.545771 | -3.796674 |
| H | 1.605603 | 0.068094 | -1.753360 |
| H | 8.422103 | -4.324457 | 0.135410 |
| C | 1.205312 | -4.929151 | -4.297448 |
| C | 1.765658 | 0.371332 | -5.113478 |
| H | 3.206460 | -0.660022 | -6.334125 |
| H | 0.522761 | 1.193478 | -3.561998 |
| C | -6.148661 | 1.206413 | -2.901555 |
| C | 0.858649 | -6.336213 | -4.809120 |
| C | 1.354844 | -3.995285 | -5.501463 |
| C | 2.546979 | -4.972677 | -3.557666 |
| C | 1.000092 | 1.048492 | -6.235553 |
| C | -6.539417 | 2.359591 | -2.232214 |
| C | -4.799052 | 0.849432 | -2.961942 |
| H | 1.625028 | -6.685912 | -5.498133 |
| H | -0.096025 | -6.323056 | -5.330776 |
| H | 0.787324 | -7.042440 | -3.985761 |
| H | 2.192002 | -4.324421 | -6.114972 |
| H | 1.549300 | -2.976148 | -5.176659 |
| H | 0.461454 | -4.009195 | -6.121224 |
| H | 2.532447 | -5.704673 | -2.755770 |
| H | 2.768955 | -3.998897 | -3.131066 |
| H | 3.346136 | -5.241380 | -4.246466 |
| C | -0.313362 | 0.273290 | -6.416914 |
| C | 0.685331 | 2.505971 | -5.870115 |
| C | 1.775404 | 1.043458 | -7.557936 |
| C | -5.584634 | 3.134797 | -1.579119 |
| C | -3.825705 | 1.638360 | -2.346112 |
| H | -0.925454 | 0.744680 | -7.183466 |
| H | -0.873690 | 0.247446 | -5.485122 |
| H | -0.106163 | -0.750812 | -6.722503 |
| H | 0.215178 | 3.002865 | -6.716751 |
| H | 1.599607 | 3.040949 | -5.618915 |
| H | 0.004963 | 2.567388 | -5.025667 |
| H | 1.909146 | 0.032784 | -7.935278 |
| H | 2.751395 | 1.509087 | -7.436285 |
| H | 1.221562 | 1.603983 | -8.308229 |
| C | -4.246036 | 2.767992 | -1.641303 |
| C | 4.741975 | 0.065067 | 0.697563 |
| C | 3.822906 | -0.075491 | 1.739041 |
| C | 6.001890 | -0.517578 | 0.746227 |
| C | 4.186970 | -0.859268 | 2.833879 |
| C | 6.367156 | -1.254863 | 1.868422 |
| C | 5.450517 | -1.448677 | 2.894716 |
| H | -0.300179 | 7.602408 | 0.796161 |
| H | -1.753171 | 5.687806 | 0.148731 |
| H | -0.378759 | 5.856350 | -2.600416 |
| N | 1.033435 | 6.077103 | 0.127300 |
| H | 0.908934 | 5.600751 | 1.027359 |
| S | 2.577346 | 6.885342 | 0.190414 |
| O | 2.480459 | 7.845920 | 1.273194 |
| O | 2.852547 | 7.309760 | -1.165905 |
| C | 3.670217 | 5.582460 | 0.682995 |
| C | 3.812455 | 5.328834 | 2.048636 |
| C | 4.389771 | 4.887517 | -0.285366 |
| C | 4.653701 | 4.302738 | 2.455306 |
| H | 3.281643 | 5.937350 | 2.782142 |
| C | 5.261668 | 3.884962 | 0.126952 |
| H | 4.278999 | 5.133227 | -1.343837 |
| C | 5.362731 | 3.608371 | 1.483776 |
| H | 4.769296 | 4.040520 | 3.507170 |
| H | 5.844342 | 3.309259 | -0.591828 |
| N | 6.270609 | 2.532727 | 1.916542 |
| O | 7.111508 | 2.165996 | 1.125712 |
| O | 6.114059 | 2.081339 | 3.028605 |
| F | 3.377651 | -1.076867 | 3.847331 |
| F | 5.790231 | -2.175462 | 3.945466 |
| F | 7.575730 | -1.770941 | 1.956713 |
| F | 4.452442 | 0.793221 | -0.374030 |
| F | 6.861297 | -0.332592 | -0.237933 |
| F | -7.806641 | 2.722994 | -2.220153 |
| F | -5.952049 | 4.222296 | -0.919397 |
| F | -3.376616 | 3.544296 | -1.007338 |
| F | -4.507260 | -0.245120 | -3.627252 |
| F | -7.057874 | 0.461555 | -3.506365 |
| Charge: |