| Title: | Hydroamination_R_initial_TS401_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490586 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_R_initial_TS401_0 | |||
| C | 0.396755 | 4.176014 | -1.294825 |
| C | 0.849888 | 3.060752 | -2.159970 |
| C | 2.055340 | 3.397917 | -3.034838 |
| C | 3.272977 | 3.704819 | -2.148038 |
| H | -0.036981 | 2.829896 | -2.781565 |
| H | 2.269534 | 2.542303 | -3.695100 |
| H | 3.874185 | 2.796199 | -1.991613 |
| C | 0.122013 | 5.490170 | -1.867316 |
| C | 0.327397 | 6.654905 | -1.105285 |
| C | -0.400460 | 5.599515 | -3.170283 |
| C | 0.046773 | 7.902229 | -1.649417 |
| H | 0.777135 | 6.582669 | -0.111946 |
| C | -0.716906 | 6.848567 | -3.690189 |
| H | -0.619507 | 4.701394 | -3.750367 |
| C | -0.483319 | 8.000332 | -2.936969 |
| H | 0.242474 | 8.803848 | -1.063640 |
| H | -1.150495 | 6.923351 | -4.690689 |
| H | -0.718439 | 8.982568 | -3.356709 |
| C | -0.105935 | 3.870633 | 0.048766 |
| H | -0.324529 | 4.757432 | 0.658994 |
| H | 0.511862 | 3.138131 | 0.587503 |
| H | -5.205371 | -0.315841 | 5.616034 |
| C | -4.517685 | -0.754026 | 4.894892 |
| C | -3.296580 | -1.334706 | 5.617524 |
| H | -5.048854 | -1.522586 | 4.342230 |
| H | -4.211933 | 0.021250 | 4.197506 |
| C | -2.338760 | -1.957437 | 4.612928 |
| C | -2.651219 | -0.212233 | 6.435421 |
| C | -3.751687 | -2.438555 | 6.584829 |
| C | -1.888940 | 1.684091 | 3.139647 |
| C | -0.994617 | -1.611612 | 4.539998 |
| C | -2.787016 | -2.960843 | 3.755804 |
| H | -1.814601 | -0.584905 | 7.021607 |
| H | -3.385968 | 0.198973 | 7.125451 |
| H | -2.307909 | 0.592873 | 5.790191 |
| H | -4.425385 | -2.027669 | 7.334089 |
| H | -2.892694 | -2.871918 | 7.092887 |
| H | -4.271172 | -3.232808 | 6.055115 |
| C | -2.957958 | 2.318509 | 2.510836 |
| C | -0.834360 | 2.408761 | 3.660045 |
| H | -1.875923 | 0.612087 | 3.246282 |
| C | -0.124277 | -2.260136 | 3.683491 |
| H | -0.591183 | -0.830478 | 5.162598 |
| C | -1.926170 | -3.614552 | 2.898057 |
| H | -3.825964 | -3.255891 | 3.759450 |
| C | -4.107950 | 1.559577 | 1.998250 |
| C | -2.929097 | 3.709965 | 2.434195 |
| C | -0.803240 | 3.797460 | 3.594523 |
| H | -0.028558 | 1.856322 | 4.110654 |
| C | -0.572680 | -3.288252 | 2.860913 |
| H | 0.913722 | -1.969102 | 3.677337 |
| H | -2.312110 | -4.382661 | 2.243239 |
| C | -3.941302 | 0.268242 | 1.440454 |
| C | -5.390621 | 2.050393 | 2.100081 |
| C | -1.880556 | 4.427926 | 2.975522 |
| H | -3.729065 | 4.239775 | 1.939535 |
| C | 0.302931 | 4.599863 | 4.260053 |
| C | 0.355176 | -4.044384 | 2.008631 |
| O | -2.648762 | -0.254128 | 1.334948 |
| C | -5.007161 | -0.507756 | 1.033094 |
| H | -5.560824 | 3.009094 | 2.566588 |
| C | -6.502691 | 1.336301 | 1.615803 |
| H | -1.920412 | 5.505154 | 2.914512 |
| C | 0.724633 | 5.810455 | 3.419169 |
| C | -0.247948 | 5.093914 | 5.608282 |
| C | 1.551527 | 3.745093 | 4.509381 |
| C | 1.340988 | -3.377707 | 1.250013 |
| C | 0.300756 | -5.414672 | 1.913461 |
| P | -2.054491 | -0.334154 | -0.162322 |
| C | -6.315035 | 0.047793 | 1.050001 |
| C | -4.750837 | -1.911966 | 0.640714 |
| C | -7.809104 | 1.868953 | 1.681072 |
| H | 1.174484 | 5.497473 | 2.480710 |
| H | 1.466261 | 6.391422 | 3.964333 |
| H | -0.110831 | 6.471804 | 3.208020 |
| H | 0.517804 | 5.643704 | 6.151430 |
| H | -0.569271 | 4.252487 | 6.218438 |
| H | -1.102191 | 5.749611 | 5.455938 |
| H | 2.372683 | 4.386110 | 4.826852 |
| H | 1.841928 | 3.213934 | 3.604705 |
| H | 1.379898 | 3.015352 | 5.296561 |
| O | 1.403364 | -1.983446 | 1.301446 |
| C | 2.236131 | -4.030056 | 0.435338 |
| H | -0.436578 | -5.959240 | 2.485699 |
| C | 1.181351 | -6.136657 | 1.084199 |
| O | -3.234193 | -1.073246 | -0.979295 |
| N | -0.790557 | -1.245244 | -0.017263 |
| N | -1.932396 | 1.116814 | -0.823657 |
| C | -7.428100 | -0.621524 | 0.497916 |
| C | -5.365657 | -3.002416 | 1.319771 |
| C | -3.808010 | -2.169641 | -0.327837 |
| H | -7.946647 | 2.841816 | 2.129259 |
| C | -8.873216 | 1.179040 | 1.172538 |
| P | 0.764287 | -1.195495 | 0.044057 |
| C | 3.159774 | -3.229985 | -0.401762 |
| C | 2.167506 | -5.447500 | 0.327570 |
| C | 1.087847 | -7.540319 | 0.968871 |
| S | -2.540100 | 1.560335 | -2.217441 |
| H | -1.068829 | 3.351025 | -0.173940 |
| C | -8.676818 | -0.067197 | 0.557476 |
| H | -7.277580 | -1.578720 | 0.021912 |
| C | -6.304570 | -2.836199 | 2.359848 |
| C | -4.981489 | -4.322886 | 0.962005 |
| C | -3.374482 | -3.471872 | -0.656810 |
| H | -9.867386 | 1.595814 | 1.221025 |
| O | 1.237133 | -2.086490 | -1.218752 |
| N | 1.498324 | 0.234948 | 0.084237 |
| C | 2.615207 | -2.313231 | -1.274251 |
| C | 4.569491 | -3.404426 | -0.369710 |
| C | 2.997221 | -6.192531 | -0.536375 |
| H | 0.340576 | -8.055723 | 1.554834 |
| C | 1.914258 | -8.234520 | 0.131077 |
| O | -2.136017 | 2.944529 | -2.483943 |
| O | -2.315900 | 0.615194 | -3.299747 |
| H | -9.519754 | -0.584756 | 0.125825 |
| H | -6.593257 | -1.840366 | 2.656786 |
| C | -6.852622 | -3.917370 | 2.994435 |
| C | -5.575980 | -5.416036 | 1.628942 |
| C | -3.988437 | -4.522833 | -0.015356 |
| C | -2.281755 | -3.698347 | -1.611568 |
| S | 2.218408 | 0.845969 | 1.343077 |
| C | 3.383268 | -1.652874 | -2.266801 |
| C | 5.363909 | -2.707263 | -1.318455 |
| C | 5.208750 | -4.215301 | 0.591344 |
| C | 2.871821 | -7.551513 | -0.632484 |
| H | 3.735779 | -5.677755 | -1.130921 |
| H | 1.832410 | -9.307900 | 0.046266 |
| H | -7.567261 | -3.769588 | 3.790647 |
| C | -6.492954 | -5.220643 | 2.622374 |
| H | -5.282625 | -6.415113 | 1.340291 |
| H | -3.699114 | -5.535367 | -0.257357 |
| C | -2.169842 | -2.989422 | -2.802746 |
| C | -1.326177 | -4.676696 | -1.340736 |
| O | 1.575716 | 0.610893 | 2.620361 |
| O | 2.526309 | 2.259137 | 1.053433 |
| C | 4.742070 | -1.870813 | -2.266786 |
| C | 2.708641 | -0.913741 | -3.347803 |
| C | 6.763002 | -2.897743 | -1.305485 |
| C | 6.568328 | -4.365846 | 0.584811 |
| H | 4.606214 | -4.713659 | 1.335667 |
| H | 3.511655 | -8.106351 | -1.302668 |
| H | -6.939623 | -6.062468 | 3.130190 |
| C | -1.166746 | -3.286144 | -3.707560 |
| H | -2.878380 | -2.214505 | -3.048189 |
| C | -0.336500 | -4.972372 | -2.253956 |
| H | -1.353241 | -5.209294 | -0.400727 |
| H | 5.363294 | -1.382090 | -3.002889 |
| C | 1.557555 | -0.158732 | -3.134220 |
| C | 3.147876 | -1.061839 | -4.662921 |
| H | 7.361608 | -2.376276 | -2.037766 |
| C | 7.350943 | -3.715782 | -0.381679 |
| H | 7.048277 | -4.983823 | 1.327946 |
| C | -0.248405 | -4.301649 | -3.472074 |
| H | -1.128721 | -2.706461 | -4.614431 |
| H | 0.369597 | -5.752260 | -2.007981 |
| C | 0.838603 | 0.349830 | -4.196195 |
| H | 1.202419 | 0.031230 | -2.136329 |
| C | 2.445407 | -0.510881 | -5.720697 |
| H | 4.028216 | -1.652705 | -4.870634 |
| H | 8.421197 | -3.852064 | -0.377126 |
| C | 0.775650 | -4.745557 | -4.504815 |
| C | 1.255726 | 0.179658 | -5.513563 |
| H | -0.093004 | 0.846260 | -3.978886 |
| H | 2.826680 | -0.664174 | -6.717593 |
| C | -6.612315 | 0.976858 | -2.382857 |
| C | 0.414191 | -6.172332 | -4.946894 |
| C | 0.789735 | -3.843665 | -5.741590 |
| C | 2.181608 | -4.741487 | -3.894474 |
| C | 0.383739 | 0.720192 | -6.632699 |
| C | -7.092291 | 2.063583 | -1.661175 |
| C | -5.238202 | 0.789621 | -2.541073 |
| H | 1.115598 | -6.521310 | -5.702243 |
| H | -0.588162 | -6.193336 | -5.369407 |
| H | 0.444060 | -6.860408 | -4.106055 |
| H | 1.562560 | -4.182309 | -6.429740 |
| H | 1.007008 | -2.815048 | -5.465613 |
| H | -0.163434 | -3.882916 | -6.263785 |
| H | 2.252817 | -5.432748 | -3.059885 |
| H | 2.428999 | -3.745970 | -3.538135 |
| H | 2.915764 | -5.035540 | -4.642664 |
| C | 1.020846 | 0.539727 | -8.013339 |
| C | -0.955910 | -0.030028 | -6.601557 |
| C | 0.131962 | 2.218396 | -6.403931 |
| C | -6.197822 | 2.935577 | -1.047412 |
| C | -4.328755 | 1.675936 | -1.959151 |
| H | 0.362812 | 0.952674 | -8.775016 |
| H | 1.172031 | -0.513027 | -8.239491 |
| H | 1.975430 | 1.058231 | -8.074295 |
| H | -1.618230 | 0.358128 | -7.372802 |
| H | -1.446110 | 0.079867 | -5.637188 |
| H | -0.795134 | -1.089664 | -6.790009 |
| H | 1.074935 | 2.755010 | -6.311790 |
| H | -0.455141 | 2.379450 | -5.504299 |
| H | -0.419324 | 2.632635 | -7.245516 |
| C | -4.829595 | 2.735982 | -1.198450 |
| C | 4.776252 | 0.340614 | 0.396492 |
| C | 3.850644 | 0.060989 | 1.403296 |
| C | 6.062322 | -0.183851 | 0.417496 |
| C | 4.243615 | -0.794986 | 2.434839 |
| C | 6.447714 | -1.016971 | 1.465197 |
| C | 5.530725 | -1.336592 | 2.459847 |
| H | 3.910420 | 4.469692 | -2.613954 |
| H | 1.828886 | 4.261765 | -3.679295 |
| H | 1.030553 | 2.166461 | -1.541180 |
| N | 2.800233 | 4.211964 | -0.858559 |
| H | 2.621916 | 3.444564 | -0.183345 |
| S | 3.677567 | 5.394389 | -0.061200 |
| O | 2.783120 | 5.960292 | 0.933861 |
| O | 4.325853 | 6.221384 | -1.060603 |
| C | 4.906856 | 4.437158 | 0.813524 |
| C | 6.056943 | 4.025391 | 0.140594 |
| C | 4.620300 | 4.019608 | 2.111080 |
| C | 6.930120 | 3.145873 | 0.772006 |
| H | 6.263297 | 4.385698 | -0.870034 |
| C | 5.491132 | 3.141202 | 2.746244 |
| H | 3.709619 | 4.359553 | 2.606024 |
| C | 6.620241 | 2.712652 | 2.058251 |
| H | 7.832822 | 2.782404 | 0.280858 |
| H | 5.292925 | 2.772200 | 3.753030 |
| N | 7.513564 | 1.733838 | 2.707642 |
| O | 7.186884 | 1.315408 | 3.796040 |
| O | 8.504298 | 1.394626 | 2.099885 |
| F | 3.439769 | -1.131975 | 3.417210 |
| F | 5.887972 | -2.138641 | 3.444302 |
| F | 7.670013 | -1.495790 | 1.515480 |
| F | 4.462049 | 1.132982 | -0.617750 |
| F | 6.926407 | 0.137426 | -0.530838 |
| F | -8.390422 | 2.267670 | -1.558813 |
| F | -6.649533 | 3.963371 | -0.348322 |
| F | -4.023416 | 3.591464 | -0.597806 |
| F | -4.859181 | -0.242849 | -3.259724 |
| F | -7.464654 | 0.138158 | -2.947528 |
| Charge: |