| Title: | Hydroamination_R_second_TS172 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490607 |
| Program: | GRRM 25 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_R_second_TS172 | |||
| C | 0.409232 | 4.177966 | -1.282127 |
| C | 0.851278 | 3.063367 | -2.153429 |
| C | 2.056412 | 3.395070 | -3.030788 |
| C | 3.279747 | 3.689831 | -2.147214 |
| H | -0.039499 | 2.842401 | -2.773219 |
| H | 2.261995 | 2.540437 | -3.694999 |
| H | 3.879254 | 2.778065 | -2.003380 |
| C | 0.146646 | 5.497636 | -1.847651 |
| C | 0.367764 | 6.656592 | -1.081279 |
| C | -0.380068 | 5.618178 | -3.147903 |
| C | 0.098641 | 7.909269 | -1.618881 |
| H | 0.819949 | 6.574833 | -0.089757 |
| C | -0.685094 | 6.872917 | -3.660971 |
| H | -0.611437 | 4.724817 | -3.730671 |
| C | -0.435633 | 8.018746 | -2.903778 |
| H | 0.306517 | 8.806126 | -1.030000 |
| H | -1.122131 | 6.956882 | -4.659242 |
| H | -0.661726 | 9.005318 | -3.318270 |
| C | -0.094618 | 3.871290 | 0.060483 |
| H | -0.304823 | 4.757485 | 0.674499 |
| H | 0.517801 | 3.131786 | 0.595634 |
| H | -5.218632 | -0.302569 | 5.609822 |
| C | -4.531579 | -0.743079 | 4.889493 |
| C | -3.313719 | -1.328681 | 5.613601 |
| H | -5.064860 | -1.509373 | 4.335726 |
| H | -4.221805 | 0.031304 | 4.192898 |
| C | -2.356950 | -1.954699 | 4.610052 |
| C | -2.665168 | -0.208869 | 6.432621 |
| C | -3.774342 | -2.431044 | 6.579979 |
| C | -1.889585 | 1.689878 | 3.137126 |
| C | -1.011463 | -1.613765 | 4.539014 |
| C | -2.807753 | -2.956151 | 3.751975 |
| H | -1.830820 | -0.584861 | 7.019921 |
| H | -3.399289 | 0.205078 | 7.121679 |
| H | -2.317833 | 0.595004 | 5.787999 |
| H | -4.447440 | -2.017779 | 7.328469 |
| H | -2.917698 | -2.867863 | 7.089046 |
| H | -4.296186 | -3.223135 | 6.049346 |
| C | -2.957950 | 2.326646 | 2.509481 |
| C | -0.833276 | 2.412364 | 3.657069 |
| H | -1.878493 | 0.617800 | 3.243381 |
| C | -0.142439 | -2.265023 | 3.683276 |
| H | -0.605934 | -0.834353 | 5.162404 |
| C | -1.948266 | -3.612461 | 2.894821 |
| H | -3.847751 | -3.247494 | 3.754274 |
| C | -4.110009 | 1.570867 | 1.996830 |
| C | -2.926335 | 3.718105 | 2.433732 |
| C | -0.799500 | 3.801155 | 3.592631 |
| H | -0.028188 | 1.858164 | 4.106872 |
| C | -0.593609 | -3.290901 | 2.859368 |
| H | 0.896608 | -1.977659 | 3.678568 |
| H | -2.336205 | -4.378808 | 2.239115 |
| C | -3.947413 | 0.279236 | 1.438544 |
| C | -5.391247 | 2.065642 | 2.098259 |
| C | -1.876222 | 4.433867 | 2.974975 |
| H | -3.725521 | 4.249824 | 1.939883 |
| C | 0.308311 | 4.599831 | 4.259986 |
| C | 0.332812 | -4.049029 | 2.007296 |
| O | -2.656742 | -0.248045 | 1.333950 |
| C | -5.015498 | -0.492588 | 1.029045 |
| H | -5.558704 | 3.024547 | 2.565320 |
| C | -6.505331 | 1.355650 | 1.612648 |
| H | -1.914629 | 5.511170 | 2.914779 |
| C | 0.726271 | 5.818773 | 3.429399 |
| C | -0.238576 | 5.080450 | 5.614736 |
| C | 1.559391 | 3.744857 | 4.496044 |
| C | 1.321755 | -3.384108 | 1.251200 |
| C | 0.274701 | -5.419001 | 1.910040 |
| P | -2.061372 | -0.326641 | -0.162959 |
| C | -6.321523 | 0.067244 | 1.045372 |
| C | -4.763363 | -1.897075 | 0.634934 |
| C | -7.810048 | 1.892527 | 1.677601 |
| H | 1.184259 | 5.514232 | 2.492123 |
| H | 1.461553 | 6.400045 | 3.982772 |
| H | -0.111875 | 6.476656 | 3.218098 |
| H | 0.528671 | 5.625092 | 6.160948 |
| H | -0.557946 | 4.233044 | 6.217603 |
| H | -1.093404 | 5.737412 | 5.471160 |
| H | 2.381755 | 4.385071 | 4.811910 |
| H | 1.844290 | 3.220379 | 3.585743 |
| H | 1.394154 | 3.009510 | 5.279341 |
| O | 1.387861 | -1.990236 | 1.304704 |
| C | 2.217117 | -4.037716 | 0.437853 |
| H | -0.465185 | -5.962369 | 2.480122 |
| C | 1.155057 | -6.142225 | 1.081545 |
| O | -3.242136 | -1.061175 | -0.982466 |
| N | -0.800277 | -1.241977 | -0.019149 |
| N | -1.935209 | 1.125718 | -0.820395 |
| C | -7.436354 | -0.597670 | 0.491511 |
| C | -5.382598 | -2.986409 | 1.311772 |
| C | -3.820283 | -2.156523 | -0.332935 |
| H | -7.944722 | 2.865266 | 2.126919 |
| C | -8.876017 | 1.206822 | 1.167304 |
| P | 0.754402 | -1.197791 | 0.047443 |
| C | 3.145153 | -3.238751 | -0.395416 |
| C | 2.144978 | -5.454832 | 0.328201 |
| C | 1.057947 | -7.545457 | 0.964055 |
| S | -2.539138 | 1.574810 | -2.214001 |
| H | -1.062018 | 3.360594 | -0.163165 |
| C | -8.683274 | -0.039301 | 0.550831 |
| H | -7.288635 | -1.554765 | 0.014422 |
| C | -6.322156 | -2.818502 | 2.351003 |
| C | -5.002501 | -4.307668 | 0.952599 |
| C | -3.390517 | -3.459750 | -0.662881 |
| H | -9.868847 | 1.626811 | 1.215534 |
| O | 1.228266 | -2.087644 | -1.215852 |
| N | 1.492274 | 0.230672 | 0.093521 |
| C | 2.605706 | -2.318869 | -1.267771 |
| C | 4.554366 | -3.416674 | -0.359328 |
| C | 2.974941 | -6.201008 | -0.534494 |
| H | 0.307778 | -8.059584 | 1.547431 |
| C | 1.884559 | -8.240834 | 0.127423 |
| O | -2.133772 | 2.959816 | -2.474512 |
| O | -2.312143 | 0.633359 | -3.299042 |
| H | -9.527594 | -0.553501 | 0.117869 |
| H | -6.607804 | -1.822131 | 2.649060 |
| C | -6.874663 | -3.898708 | 2.983360 |
| C | -5.601539 | -5.399753 | 1.617212 |
| C | -4.008809 | -4.509549 | -0.023693 |
| C | -2.296850 | -3.688698 | -1.615970 |
| S | 2.212603 | 0.834409 | 1.355726 |
| C | 3.378457 | -1.659386 | -2.257277 |
| C | 5.353467 | -2.720213 | -1.304660 |
| C | 5.188647 | -4.230063 | 0.602871 |
| C | 2.846039 | -7.559518 | -0.632710 |
| H | 3.716510 | -5.687462 | -1.126364 |
| H | 1.799918 | -9.313865 | 0.040957 |
| H | -7.589735 | -3.749627 | 3.778942 |
| C | -6.519041 | -5.202667 | 2.609817 |
| H | -5.311250 | -6.399404 | 1.327450 |
| H | -3.722437 | -5.522693 | -0.266643 |
| C | -1.344808 | -4.670221 | -1.344180 |
| C | -2.180488 | -2.979058 | -2.806277 |
| O | 1.571056 | 0.591977 | 2.632081 |
| O | 2.520229 | 2.249337 | 1.074059 |
| C | 4.736607 | -1.881073 | -2.253900 |
| C | 2.708400 | -0.917559 | -3.339255 |
| C | 6.752052 | -2.913922 | -1.287396 |
| C | 6.547943 | -4.383428 | 0.600814 |
| H | 4.582552 | -4.727932 | 1.344621 |
| H | 3.486108 | -8.115268 | -1.301909 |
| H | -6.969219 | -6.043692 | 3.115858 |
| C | -0.354252 | -4.968081 | -2.255720 |
| H | -1.375357 | -5.203585 | -0.404715 |
| C | -1.176551 | -3.278042 | -3.709422 |
| H | -2.886256 | -2.201823 | -3.052365 |
| H | 5.361165 | -1.393330 | -2.987847 |
| C | 3.149435 | -1.067083 | -4.653581 |
| C | 1.559328 | -0.158987 | -3.127531 |
| H | 7.354257 | -2.393091 | -2.017185 |
| C | 7.335161 | -3.734179 | -0.362449 |
| H | 7.024056 | -5.003176 | 1.344942 |
| C | -0.261743 | -4.296523 | -3.473046 |
| H | 0.348994 | -5.750333 | -2.009084 |
| H | -1.135006 | -2.697716 | -4.615725 |
| C | 2.450205 | -0.514330 | -5.712552 |
| H | 4.028427 | -1.660516 | -4.859685 |
| C | 0.843497 | 0.351509 | -4.190721 |
| H | 1.203357 | 0.032076 | -2.130103 |
| H | 8.405101 | -3.872746 | -0.354535 |
| C | 0.763161 | -4.742525 | -4.504035 |
| C | 1.262120 | 0.179549 | -5.507426 |
| H | 2.832609 | -0.668911 | -6.708808 |
| H | -0.086841 | 0.850988 | -3.974949 |
| C | -6.610858 | 0.992537 | -2.392651 |
| C | 0.398960 | -6.168123 | -4.947639 |
| C | 0.782042 | -3.840000 | -5.740278 |
| C | 2.167878 | -4.742331 | -3.890832 |
| C | 0.393572 | 0.722306 | -6.628174 |
| C | -7.092922 | 2.078125 | -1.670626 |
| C | -5.236297 | 0.805496 | -2.546919 |
| H | 1.100950 | -6.518433 | -5.701828 |
| H | -0.602619 | -6.186344 | -5.372116 |
| H | 0.425459 | -6.856775 | -4.107162 |
| H | 1.555192 | -4.180421 | -6.427184 |
| H | 1.001702 | -2.812152 | -5.463321 |
| H | -0.170270 | -3.876313 | -6.264251 |
| H | 2.235598 | -5.434091 | -3.056364 |
| H | 2.417072 | -3.747585 | -3.533594 |
| H | 2.902812 | -5.037963 | -4.637635 |
| C | -0.949556 | -0.021674 | -6.597387 |
| C | 0.148520 | 2.221972 | -6.401805 |
| C | 1.031091 | 0.536911 | -8.007977 |
| C | -6.200173 | 2.949181 | -1.053025 |
| C | -4.328513 | 1.690676 | -1.960730 |
| H | -1.609204 | 0.368466 | -7.369916 |
| H | -1.440402 | 0.091769 | -5.633767 |
| H | -0.793457 | -1.082285 | -6.784261 |
| H | -0.401299 | 2.637228 | -7.243838 |
| H | 1.093888 | 2.754588 | -6.311033 |
| H | -0.437356 | 2.387134 | -5.502129 |
| H | 1.178334 | -0.516836 | -8.232128 |
| H | 1.987727 | 1.051593 | -8.069152 |
| H | 0.375268 | 0.951098 | -8.770884 |
| C | -4.831488 | 2.749597 | -1.199945 |
| C | 4.769193 | 0.335041 | 0.403287 |
| C | 3.845281 | 0.049604 | 1.409840 |
| C | 6.055439 | -0.189253 | 0.419130 |
| C | 4.240850 | -0.810011 | 2.437439 |
| C | 6.444117 | -1.023828 | 1.464380 |
| C | 5.528847 | -1.349490 | 2.458695 |
| H | 3.916817 | 4.457169 | -2.609523 |
| H | 1.833937 | 4.262819 | -3.671320 |
| H | 1.026321 | 2.164930 | -1.539027 |
| N | 2.816019 | 4.186453 | -0.850664 |
| H | 2.633736 | 3.416102 | -0.179762 |
| S | 3.698677 | 5.359511 | -0.046961 |
| O | 2.811864 | 5.911147 | 0.962766 |
| O | 4.335802 | 6.200092 | -1.042337 |
| C | 4.940715 | 4.398107 | 0.805203 |
| C | 6.091195 | 4.009553 | 0.119460 |
| C | 4.669217 | 3.961833 | 2.100074 |
| C | 6.981227 | 3.135274 | 0.734559 |
| H | 6.285597 | 4.384978 | -0.888016 |
| C | 5.557752 | 3.089734 | 2.719382 |
| H | 3.757798 | 4.283730 | 2.605510 |
| C | 6.688007 | 2.684961 | 2.018664 |
| H | 7.885526 | 2.790470 | 0.233106 |
| H | 5.373533 | 2.708043 | 3.724118 |
| N | 7.601840 | 1.714374 | 2.652204 |
| O | 7.293812 | 1.287005 | 3.742704 |
| O | 8.589169 | 1.391013 | 2.030889 |
| F | 3.438651 | -1.152253 | 3.419388 |
| F | 5.889328 | -2.153725 | 3.440203 |
| F | 7.668139 | -1.498697 | 1.512407 |
| F | 4.452982 | 1.133056 | -0.605961 |
| F | 6.916977 | 0.134672 | -0.530617 |
| F | -8.391309 | 2.282301 | -1.571805 |
| F | -6.653791 | 3.976279 | -0.354172 |
| F | -4.027137 | 3.604088 | -0.595698 |
| F | -4.855296 | -0.225551 | -3.266533 |
| F | -7.461422 | 0.154745 | -2.961347 |
| Charge: |