| Title: | Hydroamination_S_initial_TS186_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490635 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_initial_TS186_0 | |||
| C | 0.220309 | 4.517051 | -1.098143 |
| C | -0.943847 | 5.287207 | -1.650750 |
| C | -1.572509 | 6.168317 | -0.582003 |
| C | -0.428464 | 6.972135 | 0.025291 |
| H | -1.630954 | 4.505172 | -2.023075 |
| H | -2.326193 | 6.845653 | -1.013384 |
| H | -0.089853 | 7.745555 | -0.682745 |
| C | 1.383666 | 4.272771 | -1.971211 |
| C | 2.087643 | 3.059571 | -1.879692 |
| C | 1.791789 | 5.224274 | -2.924985 |
| C | 3.183095 | 2.821505 | -2.703629 |
| H | 1.796441 | 2.284905 | -1.169044 |
| C | 2.890823 | 4.985649 | -3.740261 |
| H | 1.283223 | 6.185702 | -3.005423 |
| C | 3.591573 | 3.781764 | -3.626343 |
| H | 3.717123 | 1.875669 | -2.610081 |
| H | 3.205336 | 5.744093 | -4.461806 |
| H | 4.463851 | 3.595735 | -4.259922 |
| C | -0.092215 | 3.506778 | -0.051028 |
| H | 0.793147 | 3.209818 | 0.532167 |
| H | -0.911343 | 3.819231 | 0.614004 |
| H | -5.698388 | -0.055594 | 5.173096 |
| C | -4.940937 | -0.517998 | 4.542601 |
| C | -3.780516 | -1.028529 | 5.406048 |
| H | -5.408565 | -1.327601 | 3.990665 |
| H | -4.588408 | 0.223297 | 3.830463 |
| C | -2.718157 | -1.683114 | 4.535113 |
| C | -3.238993 | 0.150910 | 6.219247 |
| C | -4.303725 | -2.091635 | 6.384711 |
| C | -2.218987 | 1.666978 | 2.931515 |
| C | -1.372605 | -1.337458 | 4.591959 |
| C | -3.073889 | -2.721283 | 3.676532 |
| H | -2.458583 | -0.170719 | 6.904661 |
| H | -4.045108 | 0.581781 | 6.810550 |
| H | -2.847219 | 0.927346 | 5.566595 |
| H | -5.057524 | -1.661292 | 7.041071 |
| H | -3.489335 | -2.473319 | 6.996948 |
| H | -4.749237 | -2.927048 | 5.850903 |
| C | -3.182557 | 2.298816 | 2.145756 |
| C | -1.251710 | 2.392941 | 3.591109 |
| H | -2.225095 | 0.597338 | 3.049031 |
| C | -0.413820 | -2.019067 | 3.863317 |
| H | -1.039973 | -0.530138 | 5.223500 |
| C | -2.125200 | -3.411856 | 2.952039 |
| H | -4.107942 | -3.016741 | 3.577099 |
| C | -4.240906 | 1.522708 | 1.482592 |
| C | -3.140199 | 3.688293 | 2.065735 |
| C | -1.208671 | 3.782514 | 3.523966 |
| H | -0.516974 | 1.849260 | 4.160875 |
| C | -0.773383 | -3.089377 | 3.052242 |
| H | 0.619849 | -1.722637 | 3.948744 |
| H | -2.439011 | -4.209232 | 2.293874 |
| C | -3.992149 | 0.205740 | 1.019757 |
| C | -5.523105 | 2.009862 | 1.366825 |
| C | -2.175880 | 4.413741 | 2.748792 |
| H | -3.862878 | 4.213384 | 1.457657 |
| C | -0.149985 | 4.519232 | 4.325545 |
| C | 0.223045 | -3.915525 | 2.357394 |
| O | -2.701747 | -0.311201 | 1.121249 |
| C | -4.992679 | -0.604919 | 0.526378 |
| H | -5.762875 | 2.989251 | 1.753281 |
| C | -6.553434 | 1.261196 | 0.766232 |
| H | -2.200361 | 5.491235 | 2.674234 |
| C | -0.153602 | 6.032868 | 4.086338 |
| C | -0.428953 | 4.276248 | 5.817207 |
| C | 1.235728 | 3.964127 | 3.969303 |
| C | 1.303633 | -3.340823 | 1.654794 |
| C | 0.119450 | -5.286692 | 2.356868 |
| P | -1.896699 | -0.515968 | -0.264822 |
| C | -6.289998 | -0.061800 | 0.323736 |
| C | -4.687182 | -2.032592 | 0.282605 |
| C | -7.852971 | 1.788750 | 0.604009 |
| H | 0.051484 | 6.282095 | 3.046440 |
| H | 0.619924 | 6.499224 | 4.693201 |
| H | -1.106304 | 6.472105 | 4.373860 |
| H | 0.303440 | 4.799199 | 6.428366 |
| H | -0.377834 | 3.217512 | 6.052229 |
| H | -1.420777 | 4.638171 | 6.081165 |
| H | 1.450316 | 4.088699 | 2.908763 |
| H | 1.312001 | 2.900717 | 4.172950 |
| H | 1.999626 | 4.477532 | 4.550081 |
| O | 1.444038 | -1.950060 | 1.636578 |
| C | 2.214762 | -4.086510 | 0.944129 |
| H | -0.686267 | -5.758810 | 2.900716 |
| C | 1.029707 | -6.101853 | 1.658040 |
| O | -2.957232 | -1.323981 | -1.180684 |
| N | -0.668007 | -1.386765 | 0.152105 |
| N | -1.672480 | 0.871641 | -1.018129 |
| C | -7.315773 | -0.779020 | -0.327295 |
| C | -5.382406 | -3.066224 | 0.972622 |
| C | -3.632528 | -2.363019 | -0.536625 |
| H | -8.050573 | 2.790230 | 0.956784 |
| C | -8.835051 | 1.057274 | -0.002603 |
| P | 0.883248 | -1.232361 | 0.299296 |
| C | 3.227322 | -3.405336 | 0.107068 |
| C | 2.089444 | -5.505591 | 0.923495 |
| C | 0.885743 | -7.505992 | 1.642129 |
| S | -2.008939 | 1.206923 | -2.526255 |
| H | -0.460665 | 2.597975 | -0.569281 |
| C | -8.557771 | -0.229618 | -0.488700 |
| H | -7.101881 | -1.768154 | -0.703045 |
| C | -6.428542 | -2.815443 | 1.885581 |
| C | -4.967518 | -4.410417 | 0.772564 |
| C | -3.190094 | -3.690124 | -0.725124 |
| H | -9.823664 | 1.470796 | -0.129259 |
| O | 1.452671 | -2.165690 | -0.886313 |
| N | 1.540164 | 0.223902 | 0.295186 |
| C | 2.799792 | -2.523469 | -0.864370 |
| C | 4.612116 | -3.700379 | 0.221248 |
| C | 2.935126 | -6.345081 | 0.167826 |
| H | 0.081951 | -7.946688 | 2.214307 |
| C | 1.733533 | -8.291888 | 0.914454 |
| O | -1.500084 | 2.541189 | -2.836179 |
| O | -1.696928 | 0.150962 | -3.472062 |
| H | -9.332633 | -0.783490 | -0.996163 |
| H | -6.738399 | -1.798116 | 2.066768 |
| C | -7.048911 | -3.841094 | 2.545164 |
| C | -5.637885 | -5.445282 | 1.459808 |
| C | -3.878042 | -4.687879 | -0.075203 |
| C | -2.025298 | -3.991900 | -1.567477 |
| S | 2.272140 | 0.919164 | 1.512503 |
| C | 3.658836 | -2.051328 | -1.892725 |
| C | 5.493656 | -3.213801 | -0.778147 |
| C | 5.143199 | -4.433358 | 1.303064 |
| C | 2.760684 | -7.702069 | 0.163933 |
| H | 3.727430 | -5.907327 | -0.418344 |
| H | 1.614501 | -9.365161 | 0.904622 |
| H | -7.844920 | -3.629476 | 3.243875 |
| C | -6.657995 | -5.169748 | 2.325661 |
| H | -5.319748 | -6.464051 | 1.291383 |
| H | -3.574858 | -5.716440 | -0.208629 |
| C | -1.087302 | -4.931624 | -1.145209 |
| C | -1.842582 | -3.398009 | -2.811734 |
| O | 1.589536 | 0.788394 | 2.788650 |
| O | 2.650862 | 2.282007 | 1.120639 |
| C | 4.980070 | -2.441692 | -1.836690 |
| C | 3.152604 | -1.236570 | -3.008670 |
| C | 6.866307 | -3.532981 | -0.690566 |
| C | 6.482069 | -4.703980 | 1.370710 |
| H | 4.475819 | -4.768452 | 2.082869 |
| H | 3.416103 | -8.327827 | -0.423880 |
| H | -7.162570 | -5.967313 | 2.850419 |
| C | -0.034126 | -5.294886 | -1.958597 |
| H | -1.177769 | -5.378152 | -0.165298 |
| C | -0.783180 | -3.769046 | -3.619888 |
| H | -2.537494 | -2.655015 | -3.169750 |
| H | 5.658898 | -2.157483 | -2.625961 |
| C | 3.997166 | -0.370578 | -3.701967 |
| C | 1.828222 | -1.316423 | -3.443111 |
| H | 7.530584 | -3.168932 | -1.460184 |
| C | 7.348559 | -4.265009 | 0.357697 |
| H | 6.881352 | -5.254291 | 2.208922 |
| C | 0.131926 | -4.738378 | -3.225294 |
| H | 0.659086 | -6.038581 | -1.594274 |
| H | -0.693550 | -3.286394 | -4.578909 |
| C | 3.534915 | 0.389328 | -4.762731 |
| H | 5.029878 | -0.266010 | -3.401295 |
| C | 1.362992 | -0.519453 | -4.467715 |
| H | 1.139335 | -2.006648 | -2.988590 |
| H | 8.400790 | -4.495009 | 0.423551 |
| C | 1.236417 | -5.248971 | -4.138006 |
| C | 2.200996 | 0.356420 | -5.151603 |
| H | 4.238651 | 1.029248 | -5.271224 |
| H | 0.314602 | -0.581455 | -4.710715 |
| C | -6.063550 | 0.760575 | -3.178182 |
| C | 0.901838 | -6.702867 | -4.506993 |
| C | 1.360756 | -4.435390 | -5.429514 |
| C | 2.589389 | -5.204716 | -3.418078 |
| C | 1.622762 | 1.224995 | -6.253651 |
| C | -6.587560 | 1.886973 | -2.555857 |
| C | -4.686356 | 0.526909 | -3.168265 |
| H | 1.663783 | -7.107946 | -5.169917 |
| H | -0.059480 | -6.751629 | -5.014281 |
| H | 0.850630 | -7.327464 | -3.618698 |
| H | 2.183166 | -4.827379 | -6.025406 |
| H | 1.568199 | -3.390261 | -5.212142 |
| H | 0.454996 | -4.504531 | -6.027020 |
| H | 2.591898 | -5.840654 | -2.537960 |
| H | 2.818428 | -4.188754 | -3.109447 |
| H | 3.377959 | -5.547800 | -4.085415 |
| C | 0.596266 | 2.178538 | -5.625030 |
| C | 2.687508 | 2.057781 | -6.973389 |
| C | 0.929636 | 0.331765 | -7.292463 |
| C | -5.738231 | 2.759703 | -1.880846 |
| C | -3.818066 | 1.411033 | -2.525941 |
| H | 0.119019 | 2.776453 | -6.399197 |
| H | 1.082500 | 2.849720 | -4.920245 |
| H | -0.172890 | 1.637197 | -5.081266 |
| H | 2.218950 | 2.639260 | -7.764928 |
| H | 3.443006 | 1.419411 | -7.426540 |
| H | 3.166592 | 2.752431 | -6.288020 |
| H | 0.085513 | -0.191155 | -6.854323 |
| H | 1.627811 | -0.404771 | -7.686149 |
| H | 0.562252 | 0.935645 | -8.119785 |
| C | -4.370966 | 2.510833 | -1.866284 |
| C | 4.756884 | 0.139299 | 0.574246 |
| C | 3.857965 | 0.049247 | 1.639175 |
| C | 6.011366 | -0.455277 | 0.623219 |
| C | 4.238762 | -0.687824 | 2.761057 |
| C | 6.392730 | -1.148019 | 1.767988 |
| C | 5.497513 | -1.286410 | 2.821828 |
| H | -0.696355 | 7.468345 | 0.971362 |
| H | -2.082910 | 5.564317 | 0.184125 |
| H | -0.647542 | 5.895134 | -2.517570 |
| N | 0.708385 | 6.044237 | 0.223482 |
| H | 0.607455 | 5.523260 | 1.101905 |
| S | 2.214184 | 6.937334 | 0.339726 |
| O | 2.052255 | 7.814025 | 1.483648 |
| O | 2.451374 | 7.467613 | -0.985523 |
| C | 3.394437 | 5.684468 | 0.744467 |
| C | 3.607452 | 5.397973 | 2.094126 |
| C | 4.109793 | 5.062409 | -0.275287 |
| C | 4.521514 | 4.407563 | 2.429414 |
| H | 3.072031 | 5.951634 | 2.867584 |
| C | 5.043253 | 4.090398 | 0.064912 |
| H | 3.946063 | 5.338040 | -1.318701 |
| C | 5.215369 | 3.775445 | 1.405771 |
| H | 4.696503 | 4.117966 | 3.465613 |
| H | 5.615955 | 3.563119 | -0.697458 |
| N | 6.172169 | 2.711691 | 1.756916 |
| O | 6.946842 | 2.355684 | 0.896193 |
| O | 6.116329 | 2.254570 | 2.876134 |
| F | 3.449776 | -0.851540 | 3.800724 |
| F | 5.853984 | -1.968498 | 3.897042 |
| F | 7.598181 | -1.672636 | 1.852901 |
| F | 4.451658 | 0.824208 | -0.519350 |
| F | 6.851506 | -0.326702 | -0.386612 |
| F | -7.881970 | 2.132082 | -2.609358 |
| F | -6.231298 | 3.827588 | -1.273376 |
| F | -3.609607 | 3.371029 | -1.202778 |
| F | -4.264808 | -0.549183 | -3.793764 |
| F | -6.873216 | -0.078294 | -3.801889 |
| Charge: |