| Title: | Hydroamination_R_initial_TS415_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490589 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_R_initial_TS415_0 | |||
| C | 0.997763 | 3.791138 | 1.435291 |
| C | 0.147576 | 2.962511 | 2.324438 |
| C | -0.604966 | 3.768946 | 3.387861 |
| C | -1.434836 | 4.838275 | 2.686490 |
| H | 0.827906 | 2.229733 | 2.804205 |
| H | -1.262154 | 3.092285 | 3.956623 |
| H | -2.194595 | 4.350526 | 2.056371 |
| C | 2.153402 | 4.525083 | 1.956582 |
| C | 2.693264 | 5.608903 | 1.232980 |
| C | 2.756738 | 4.146643 | 3.170844 |
| C | 3.797521 | 6.296257 | 1.715703 |
| H | 2.201539 | 5.957239 | 0.322653 |
| C | 3.881345 | 4.823737 | 3.632768 |
| H | 2.399891 | 3.271428 | 3.715586 |
| C | 4.400031 | 5.898116 | 2.912568 |
| H | 4.191016 | 7.150359 | 1.158521 |
| H | 4.358350 | 4.501282 | 4.561824 |
| H | 5.278979 | 6.432351 | 3.284854 |
| C | 0.898597 | 3.544006 | -0.011407 |
| H | 1.438435 | 4.267421 | -0.636853 |
| H | -0.140960 | 3.406463 | -0.338569 |
| H | 4.811258 | -0.358285 | -5.574622 |
| C | 4.001481 | -0.762850 | -4.969975 |
| C | 2.684313 | -0.718633 | -5.754581 |
| H | 4.257360 | -1.781558 | -4.695694 |
| H | 3.924899 | -0.172550 | -4.060351 |
| C | 1.550400 | -1.261608 | -4.897481 |
| C | 2.446998 | 0.722326 | -6.214824 |
| C | 2.804174 | -1.605042 | -7.004135 |
| C | 2.627264 | 1.964526 | -2.598235 |
| C | 0.392623 | -0.544028 | -4.622248 |
| C | 1.628498 | -2.560216 | -4.397887 |
| H | 1.538004 | 0.799024 | -6.806684 |
| H | 3.280423 | 1.043604 | -6.837380 |
| H | 2.383179 | 1.397540 | -5.365975 |
| H | 3.597583 | -1.236620 | -7.651424 |
| H | 1.870412 | -1.596019 | -7.562418 |
| H | 3.031240 | -2.633368 | -6.736266 |
| C | 3.755000 | 1.970491 | -1.779591 |
| C | 2.125278 | 3.140306 | -3.126709 |
| H | 2.149965 | 1.033004 | -2.856272 |
| C | -0.664144 | -1.105948 | -3.927344 |
| H | 0.281507 | 0.472887 | -4.961376 |
| C | 0.581353 | -3.128568 | -3.703830 |
| H | 2.515372 | -3.154216 | -4.561570 |
| C | 4.440722 | 0.723351 | -1.406939 |
| C | 4.304977 | 3.209315 | -1.447128 |
| C | 2.724147 | 4.369357 | -2.870743 |
| H | 1.258531 | 3.072070 | -3.762193 |
| C | -0.596431 | -2.419488 | -3.475944 |
| H | -1.552460 | -0.517695 | -3.763240 |
| H | 0.681739 | -4.136177 | -3.327697 |
| C | 3.749160 | -0.498386 | -1.200944 |
| C | 5.817911 | 0.694866 | -1.395644 |
| C | 3.805713 | 4.375675 | -1.989962 |
| H | 5.140939 | 3.263898 | -0.766086 |
| C | 2.303126 | 5.647986 | -3.577470 |
| C | -1.724934 | -3.083766 | -2.808709 |
| O | 2.352175 | -0.481450 | -1.193609 |
| C | 4.420652 | -1.700872 | -1.093044 |
| H | 6.372326 | 1.595906 | -1.610615 |
| C | 6.540570 | -0.480878 | -1.125378 |
| H | 4.292593 | 5.304589 | -1.734657 |
| C | 3.412271 | 5.988187 | -4.587133 |
| C | 0.986269 | 5.483660 | -4.342344 |
| C | 2.148576 | 6.816065 | -2.594860 |
| C | -2.484184 | -2.426229 | -1.817272 |
| C | -2.062027 | -4.383865 | -3.105469 |
| P | 1.593444 | -0.909521 | 0.171714 |
| C | 5.836493 | -1.700669 | -0.960289 |
| C | 3.671567 | -2.974658 | -1.160735 |
| C | 7.949062 | -0.483465 | -1.034100 |
| H | 4.356451 | 6.169585 | -4.079792 |
| H | 3.146860 | 6.879408 | -5.151378 |
| H | 3.553709 | 5.165818 | -5.285292 |
| H | 0.676771 | 6.446016 | -4.744395 |
| H | 0.196350 | 5.115989 | -3.691999 |
| H | 1.101946 | 4.795965 | -5.176616 |
| H | 1.888050 | 7.719492 | -3.142134 |
| H | 3.073261 | 7.014717 | -2.060252 |
| H | 1.360944 | 6.632797 | -1.867618 |
| O | -2.186199 | -1.098996 | -1.501279 |
| C | -3.500170 | -3.035775 | -1.118238 |
| H | -1.515448 | -4.913513 | -3.872516 |
| C | -3.099669 | -5.056430 | -2.432121 |
| O | 2.426450 | -2.193448 | 0.681035 |
| N | 0.157429 | -1.280828 | -0.317732 |
| N | 1.782972 | 0.184816 | 1.324526 |
| C | 6.563466 | -2.864901 | -0.633675 |
| C | 3.946740 | -3.952447 | -2.158006 |
| C | 2.641625 | -3.185347 | -0.277004 |
| H | 8.477487 | 0.447183 | -1.179697 |
| C | 8.627625 | -1.633378 | -0.742642 |
| P | -1.336691 | -0.860458 | -0.151032 |
| C | -4.148842 | -2.301786 | -0.007341 |
| C | -3.828403 | -4.389468 | -1.410864 |
| C | -3.409177 | -6.401423 | -2.728960 |
| S | 2.405811 | -0.108148 | 2.753403 |
| H | 1.401915 | 2.557426 | -0.134091 |
| C | 7.926079 | -2.828058 | -0.520627 |
| H | 6.026143 | -3.784461 | -0.459147 |
| C | 4.954280 | -3.802542 | -3.133681 |
| C | 3.138640 | -5.120690 | -2.191031 |
| C | 1.810952 | -4.326285 | -0.307925 |
| H | 9.703711 | -1.625902 | -0.662782 |
| O | -1.967973 | -1.924324 | 0.889874 |
| N | -1.684443 | 0.635550 | 0.279896 |
| C | -3.359454 | -1.820908 | 1.016514 |
| C | -5.556906 | -2.117787 | 0.055485 |
| C | -4.812529 | -5.113201 | -0.705133 |
| H | -2.855249 | -6.895174 | -3.514442 |
| C | -4.378693 | -7.069739 | -2.036528 |
| O | 2.294569 | 1.100412 | 3.576947 |
| O | 1.969899 | -1.343008 | 3.375305 |
| H | 8.470290 | -3.721500 | -0.255683 |
| H | 5.566963 | -2.914650 | -3.127724 |
| C | 5.162686 | -4.765286 | -4.083501 |
| C | 3.387522 | -6.097786 | -3.179210 |
| C | 2.092071 | -5.277692 | -1.262087 |
| C | 0.696150 | -4.493835 | 0.632515 |
| S | -2.329997 | 1.798860 | -0.548665 |
| C | -3.906267 | -1.285224 | 2.208759 |
| C | -6.120099 | -1.552721 | 1.229929 |
| C | -6.410470 | -2.442981 | -1.020231 |
| C | -5.079515 | -6.419710 | -1.010321 |
| H | -5.357532 | -4.624956 | 0.087269 |
| H | -4.606517 | -8.099644 | -2.267880 |
| H | 5.935952 | -4.632184 | -4.825774 |
| C | 4.377021 | -5.926577 | -4.105531 |
| H | 2.771366 | -6.985318 | -3.191412 |
| H | 1.496512 | -6.178141 | -1.305891 |
| C | 0.798182 | -4.133195 | 1.972561 |
| C | -0.496852 | -5.073434 | 0.202189 |
| O | -1.733738 | 2.001941 | -1.866140 |
| O | -2.384627 | 2.988363 | 0.307865 |
| C | -5.275610 | -1.179418 | 2.293498 |
| C | -3.042555 | -0.983765 | 3.363965 |
| C | -7.521334 | -1.396037 | 1.307006 |
| C | -7.762549 | -2.264181 | -0.918336 |
| H | -5.978594 | -2.832684 | -1.929705 |
| H | -5.834075 | -6.959641 | -0.457406 |
| H | 4.557311 | -6.677413 | -4.860408 |
| C | -0.238123 | -4.384788 | 2.852551 |
| H | 1.693656 | -3.669727 | 2.353380 |
| C | -1.518095 | -5.334941 | 1.091107 |
| H | -0.630901 | -5.318123 | -0.841953 |
| H | -5.723617 | -0.777678 | 3.190312 |
| C | -3.410067 | -1.433132 | 4.630362 |
| C | -1.826705 | -0.318556 | 3.238232 |
| H | -7.944110 | -0.977944 | 2.208505 |
| C | -8.325227 | -1.751154 | 0.260560 |
| H | -8.405391 | -2.510354 | -1.749518 |
| C | -1.404186 | -5.019306 | 2.443694 |
| H | -0.101637 | -4.079186 | 3.876119 |
| H | -2.414551 | -5.805835 | 0.714869 |
| C | -2.571051 | -1.264497 | 5.717505 |
| H | -4.346464 | -1.956820 | 4.762940 |
| C | -0.990054 | -0.164877 | 4.325093 |
| H | -1.523859 | 0.087584 | 2.289066 |
| H | -9.394713 | -1.623386 | 0.325781 |
| C | -2.498174 | -5.437154 | 3.413469 |
| C | -1.330627 | -0.648100 | 5.585329 |
| H | -2.894977 | -1.648521 | 6.671964 |
| H | -0.037427 | 0.309853 | 4.161545 |
| C | 6.303345 | -1.438735 | 2.521735 |
| C | -2.531910 | -6.973113 | 3.454919 |
| C | -2.250271 | -4.918826 | 4.832324 |
| C | -3.857972 | -4.910853 | 2.940100 |
| C | -0.327718 | -0.564002 | 6.722236 |
| C | 6.972587 | -0.298822 | 2.093073 |
| C | 4.918540 | -1.414398 | 2.704724 |
| H | -3.297019 | -7.313991 | 4.149713 |
| H | -1.569825 | -7.362335 | 3.781346 |
| H | -2.750569 | -7.385000 | 2.473007 |
| H | -3.079130 | -5.209597 | 5.475747 |
| H | -2.176480 | -3.834363 | 4.838747 |
| H | -1.339393 | -5.342102 | 5.249027 |
| H | -4.135802 | -5.343079 | 1.983494 |
| H | -3.824052 | -3.830500 | 2.832628 |
| H | -4.630690 | -5.165458 | 3.663500 |
| C | 0.688782 | -1.695180 | 6.506196 |
| C | 0.404727 | 0.785269 | 6.705113 |
| C | -0.989573 | -0.733026 | 8.094873 |
| C | 6.251435 | 0.852636 | 1.786612 |
| C | 4.188329 | -0.254575 | 2.441490 |
| H | 1.464061 | -1.654590 | 7.268918 |
| H | 1.153261 | -1.609138 | 5.526296 |
| H | 0.193843 | -2.662712 | 6.568542 |
| H | 1.024793 | 0.877087 | 7.594871 |
| H | -0.310084 | 1.606548 | 6.698405 |
| H | 1.052782 | 0.873569 | 5.837856 |
| H | -1.395778 | -1.733482 | 8.219503 |
| H | -1.788762 | -0.007165 | 8.230937 |
| H | -0.251117 | -0.579098 | 8.879036 |
| C | 4.873436 | 0.865547 | 1.965023 |
| C | -4.989428 | 1.563128 | 0.210866 |
| C | -4.065472 | 1.369850 | -0.822702 |
| C | -6.348768 | 1.355594 | 0.008394 |
| C | -4.536031 | 0.900164 | -2.053224 |
| C | -6.804597 | 0.918647 | -1.231297 |
| C | -5.896961 | 0.671666 | -2.253990 |
| H | -1.921607 | 5.519272 | 3.407021 |
| H | 0.093362 | 4.230628 | 4.109430 |
| H | -0.570075 | 2.395287 | 1.717793 |
| N | -0.515147 | 5.560417 | 1.800410 |
| H | 0.198058 | 6.060037 | 2.342718 |
| S | -1.125336 | 6.774785 | 0.759006 |
| O | 0.006562 | 7.125903 | -0.081600 |
| O | -1.784252 | 7.778039 | 1.576187 |
| C | -2.357145 | 5.950742 | -0.212697 |
| C | -3.661219 | 5.892723 | 0.277942 |
| C | -2.001746 | 5.424060 | -1.449264 |
| C | -4.630283 | 5.246873 | -0.476799 |
| H | -3.912761 | 6.349658 | 1.237025 |
| C | -2.974591 | 4.790731 | -2.216218 |
| H | -0.972412 | 5.499876 | -1.804243 |
| C | -4.264348 | 4.710027 | -1.707077 |
| H | -5.659808 | 5.158972 | -0.129536 |
| H | -2.738315 | 4.337558 | -3.178245 |
| N | -5.297295 | 4.016379 | -2.500978 |
| O | -4.978783 | 3.589510 | -3.586897 |
| O | -6.400921 | 3.910511 | -2.009522 |
| F | -3.741377 | 0.684817 | -3.075607 |
| F | -6.330502 | 0.248540 | -3.426916 |
| F | -8.093581 | 0.755195 | -1.438962 |
| F | -4.613955 | 1.973558 | 1.408718 |
| F | -7.211195 | 1.602260 | 0.980188 |
| F | 8.285640 | -0.306018 | 1.974702 |
| F | 6.882238 | 1.931878 | 1.352125 |
| F | 4.229488 | 1.980697 | 1.662151 |
| F | 4.356941 | -2.522810 | 3.131804 |
| F | 6.987506 | -2.537676 | 2.789780 |
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