| Title: | Hydroamination_R_initial_TS294_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490573 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_R_initial_TS294_0 | |||
| C | 1.641681 | 4.128193 | -2.330973 |
| C | 2.523550 | 4.377026 | -3.513765 |
| C | 3.782233 | 3.511497 | -3.519625 |
| C | 4.579378 | 3.793740 | -2.247403 |
| H | 2.779863 | 5.442516 | -3.611211 |
| H | 3.517590 | 2.445243 | -3.578988 |
| H | 5.319782 | 2.995539 | -2.066620 |
| C | 0.938464 | 5.221850 | -1.687751 |
| C | 1.491169 | 6.520120 | -1.633605 |
| C | -0.336117 | 4.996866 | -1.124786 |
| C | 0.789277 | 7.558983 | -1.046033 |
| H | 2.507357 | 6.703409 | -1.991217 |
| C | -1.049683 | 6.053044 | -0.571554 |
| H | -0.807348 | 4.013419 | -1.176778 |
| C | -0.488758 | 7.328249 | -0.526527 |
| H | 1.239533 | 8.552393 | -0.981508 |
| H | -2.049233 | 5.866215 | -0.174308 |
| H | -1.047042 | 8.155234 | -0.077812 |
| C | 1.167795 | 2.747791 | -2.123058 |
| H | 0.949759 | 2.522423 | -1.070494 |
| H | 1.838540 | 1.976165 | -2.523330 |
| H | -4.658555 | -1.077534 | 7.336097 |
| C | -3.989459 | -1.587999 | 6.646255 |
| C | -3.518474 | -0.620494 | 5.548953 |
| H | -3.137030 | -1.965673 | 7.207129 |
| H | -4.518499 | -2.435547 | 6.218183 |
| C | -2.572378 | -1.382233 | 4.633081 |
| C | -4.731832 | -0.114190 | 4.760276 |
| C | -2.853031 | 0.584738 | 6.219718 |
| C | -2.068961 | 2.083040 | 2.805337 |
| C | -1.215180 | -1.095927 | 4.543283 |
| C | -3.047552 | -2.460123 | 3.888504 |
| H | -4.412951 | 0.555999 | 3.966994 |
| H | -5.405221 | 0.429898 | 5.420221 |
| H | -5.284600 | -0.935488 | 4.314434 |
| H | -3.581608 | 1.096524 | 6.846155 |
| H | -2.490184 | 1.292244 | 5.478029 |
| H | -2.026951 | 0.274144 | 6.854985 |
| C | -3.160528 | 2.653513 | 2.154025 |
| C | -1.034275 | 2.862276 | 3.287721 |
| H | -2.018067 | 1.018574 | 2.960611 |
| C | -0.357632 | -1.871209 | 3.783895 |
| H | -0.792008 | -0.261458 | 5.077625 |
| C | -2.200990 | -3.238413 | 3.126883 |
| H | -4.097071 | -2.714439 | 3.906338 |
| C | -4.287550 | 1.846506 | 1.664289 |
| C | -3.175925 | 4.042772 | 2.024797 |
| C | -1.054656 | 4.247124 | 3.176361 |
| H | -0.206647 | 2.352265 | 3.750744 |
| C | -0.834387 | -2.971220 | 3.078679 |
| H | 0.691424 | -1.621402 | 3.762593 |
| H | -2.608441 | -4.059591 | 2.554789 |
| C | -4.113880 | 0.506671 | 1.233054 |
| C | -5.571027 | 2.349404 | 1.661261 |
| C | -2.156512 | 4.815804 | 2.541390 |
| H | -3.991687 | 4.527788 | 1.509357 |
| C | 0.023015 | 5.127802 | 3.784617 |
| C | 0.060914 | -3.859646 | 2.325986 |
| O | -2.835875 | -0.054831 | 1.251546 |
| C | -5.171904 | -0.291845 | 0.851097 |
| H | -5.757941 | 3.343122 | 2.039253 |
| C | -6.667155 | 1.609282 | 1.181087 |
| H | -2.230655 | 5.889193 | 2.448653 |
| C | 0.492064 | 6.194125 | 2.787725 |
| C | -0.578200 | 5.811411 | 5.023513 |
| C | 1.249890 | 4.314135 | 4.206355 |
| C | 1.088639 | -3.335535 | 1.513311 |
| C | -0.083404 | -5.227078 | 2.360826 |
| P | -2.147625 | -0.316506 | -0.183498 |
| C | -6.470874 | 0.273112 | 0.745077 |
| C | -4.921089 | -1.730942 | 0.613789 |
| C | -7.965185 | 2.162134 | 1.122233 |
| H | 0.981827 | 5.728851 | 1.936492 |
| H | 1.211760 | 6.853400 | 3.269369 |
| H | -0.330524 | 6.805483 | 2.428512 |
| H | 0.172249 | 6.426226 | 5.516024 |
| H | -0.935007 | 5.066552 | 5.731968 |
| H | -1.416337 | 6.446292 | 4.746600 |
| H | 2.052022 | 4.989946 | 4.497837 |
| H | 1.591273 | 3.700725 | 3.375466 |
| H | 1.026496 | 3.669283 | 5.053254 |
| O | 1.265934 | -1.951095 | 1.444264 |
| C | 1.911794 | -4.120525 | 0.740704 |
| H | -0.851500 | -5.665282 | 2.981768 |
| C | 0.737885 | -6.082059 | 1.600350 |
| O | -3.308957 | -1.086763 | -1.006125 |
| N | -0.951145 | -1.269512 | 0.163260 |
| N | -1.885525 | 1.041809 | -0.973154 |
| C | -7.562716 | -0.433168 | 0.198168 |
| C | -5.578049 | -2.734609 | 1.380608 |
| C | -3.951999 | -2.100833 | -0.289703 |
| H | -8.110809 | 3.174104 | 1.470353 |
| C | -9.010217 | 1.442061 | 0.615618 |
| P | 0.607465 | -1.245231 | 0.147942 |
| C | 2.864417 | -3.464552 | -0.183701 |
| C | 1.748593 | -5.533856 | 0.765215 |
| C | 0.553706 | -7.481426 | 1.623142 |
| S | -2.357029 | 1.390471 | -2.439679 |
| H | 0.191324 | 2.669833 | -2.656224 |
| C | -8.802107 | 0.141228 | 0.131917 |
| H | -7.402321 | -1.433094 | -0.175848 |
| C | -6.537220 | -2.441926 | 2.373147 |
| C | -5.213404 | -4.091851 | 1.172226 |
| C | -3.555951 | -3.441069 | -0.486209 |
| H | -9.997339 | 1.875246 | 0.565401 |
| O | 1.014523 | -2.245377 | -1.050614 |
| N | 1.379449 | 0.148393 | 0.010953 |
| C | 2.367462 | -2.581769 | -1.119977 |
| C | 4.257130 | -3.739380 | -0.152840 |
| C | 2.508038 | -6.410096 | -0.038229 |
| H | -0.210977 | -7.888908 | 2.268632 |
| C | 1.315287 | -8.304494 | 0.842686 |
| O | -1.825738 | 2.703876 | -2.814830 |
| O | -2.168461 | 0.323244 | -3.408950 |
| H | -9.628693 | -0.403726 | -0.297791 |
| H | -6.808031 | -1.414356 | 2.558313 |
| C | -7.122676 | -3.440232 | 3.102782 |
| C | -5.846168 | -5.097765 | 1.934105 |
| C | -4.207219 | -4.410148 | 0.240372 |
| C | -2.475563 | -3.791200 | -1.417686 |
| S | 2.209450 | 0.877113 | 1.119479 |
| C | 3.166006 | -2.044325 | -2.162620 |
| C | 5.076153 | -3.204769 | -1.181095 |
| C | 4.858832 | -4.490052 | 0.878690 |
| C | 2.295275 | -7.760978 | -0.000474 |
| H | 3.263964 | -6.003483 | -0.692076 |
| H | 1.164549 | -9.373552 | 0.863765 |
| H | -7.852015 | -3.197004 | 3.861407 |
| C | -6.782071 | -4.781828 | 2.877726 |
| H | -5.567379 | -6.127021 | 1.759208 |
| H | -3.939493 | -5.447939 | 0.102059 |
| C | -2.386178 | -3.230884 | -2.687165 |
| C | -1.530292 | -4.748492 | -1.055316 |
| O | 1.705953 | 0.797773 | 2.477657 |
| O | 2.510836 | 2.237995 | 0.647486 |
| C | 4.497664 | -2.401546 | -2.181405 |
| C | 2.591865 | -1.192077 | -3.215966 |
| C | 6.457395 | -3.497965 | -1.173781 |
| C | 6.204849 | -4.733368 | 0.869889 |
| H | 4.240456 | -4.861082 | 1.681798 |
| H | 2.882873 | -8.417591 | -0.625049 |
| H | -7.258344 | -5.557326 | 3.459067 |
| C | -1.413294 | -3.652974 | -3.575442 |
| H | -3.088569 | -2.474685 | -3.000201 |
| C | -0.563387 | -5.161887 | -1.947931 |
| H | -1.547239 | -5.170022 | -0.060478 |
| H | 5.133330 | -2.068690 | -2.988086 |
| C | 3.387166 | -0.281894 | -3.911295 |
| C | 1.253136 | -1.290216 | -3.599804 |
| H | 7.073872 | -3.103145 | -1.968255 |
| C | 7.008440 | -4.249352 | -0.173742 |
| H | 6.657918 | -5.298025 | 1.670021 |
| C | -0.494375 | -4.640239 | -3.238107 |
| H | -1.396728 | -3.197449 | -4.551837 |
| H | 0.137747 | -5.918356 | -1.627190 |
| C | 2.871855 | 0.479228 | -4.946968 |
| H | 4.426887 | -0.155131 | -3.645967 |
| C | 0.733280 | -0.488816 | -4.594696 |
| H | 0.598658 | -2.005354 | -3.134002 |
| H | 8.066842 | -4.459285 | -0.170165 |
| C | 0.511591 | -5.205323 | -4.229758 |
| C | 1.528585 | 0.409862 | -5.299885 |
| H | 3.546149 | 1.127436 | -5.485044 |
| H | -0.319978 | -0.574175 | -4.805872 |
| C | -6.461647 | 1.101634 | -2.721903 |
| C | 0.118664 | -6.663487 | -4.514185 |
| C | 0.530186 | -4.439897 | -5.556220 |
| C | 1.926898 | -5.165190 | -3.641051 |
| C | 0.907210 | 1.240010 | -6.408829 |
| C | -6.881918 | 2.263740 | -2.086281 |
| C | -5.099981 | 0.812631 | -2.830083 |
| H | 0.804045 | -7.104943 | -5.235015 |
| H | -0.888975 | -6.709552 | -4.921949 |
| H | 0.145807 | -7.258050 | -3.604614 |
| H | 1.283970 | -4.872194 | -6.212036 |
| H | 0.779558 | -3.393220 | -5.398050 |
| H | -0.429589 | -4.507510 | -6.062512 |
| H | 1.992458 | -5.743475 | -2.724385 |
| H | 2.215412 | -4.140956 | -3.422127 |
| H | 2.638531 | -5.578269 | -4.353855 |
| C | -0.195132 | 2.127257 | -5.813770 |
| C | 1.925612 | 2.131684 | -7.126384 |
| C | 0.290369 | 0.290276 | -7.446344 |
| C | -5.942103 | 3.116244 | -1.513706 |
| C | -4.143908 | 1.674400 | -2.288706 |
| H | -0.727923 | 2.644031 | -6.609459 |
| H | 0.228652 | 2.875740 | -5.146294 |
| H | -0.911283 | 1.547883 | -5.238073 |
| H | 1.420889 | 2.706504 | -7.900065 |
| H | 2.698691 | 1.533613 | -7.603676 |
| H | 2.394547 | 2.833770 | -6.439957 |
| H | -0.522698 | -0.282381 | -7.011726 |
| H | 1.041257 | -0.403419 | -7.819898 |
| H | -0.103724 | 0.857737 | -8.286770 |
| C | -4.588011 | 2.817622 | -1.618855 |
| C | 4.683271 | 0.262990 | 0.018509 |
| C | 3.831991 | 0.054255 | 1.104270 |
| C | 5.967786 | -0.260211 | -0.016955 |
| C | 4.282563 | -0.768798 | 2.137968 |
| C | 6.410875 | -1.066480 | 1.028890 |
| C | 5.561437 | -1.331809 | 2.097601 |
| H | 5.113470 | 4.750634 | -2.344011 |
| H | 4.396410 | 3.740115 | -4.405824 |
| H | 1.890930 | 4.122245 | -4.389245 |
| N | 3.653797 | 3.926113 | -1.128072 |
| H | 3.303238 | 3.051056 | -0.698411 |
| S | 4.098783 | 4.961047 | 0.135674 |
| O | 2.906441 | 5.269109 | 0.890424 |
| O | 4.910808 | 6.010062 | -0.460533 |
| C | 5.147644 | 3.911802 | 1.133769 |
| C | 6.437721 | 3.617161 | 0.689190 |
| C | 4.616158 | 3.340857 | 2.287020 |
| C | 7.200763 | 2.691745 | 1.393123 |
| H | 6.842999 | 4.107282 | -0.199155 |
| C | 5.381603 | 2.422961 | 3.000494 |
| H | 3.602314 | 3.589898 | 2.601936 |
| C | 6.650991 | 2.106740 | 2.530720 |
| H | 8.207011 | 2.417403 | 1.075239 |
| H | 4.993939 | 1.938755 | 3.897802 |
| N | 7.450158 | 1.105872 | 3.266320 |
| O | 6.956197 | 0.618918 | 4.258001 |
| O | 8.543171 | 0.832486 | 2.823424 |
| F | 3.551362 | -1.032905 | 3.196331 |
| F | 5.973972 | -2.104576 | 3.082212 |
| F | 7.630131 | -1.559561 | 1.010628 |
| F | 4.304288 | 1.000389 | -1.021391 |
| F | 6.768723 | 0.008209 | -1.036421 |
| F | -8.165469 | 2.559542 | -2.028387 |
| F | -6.338311 | 4.215457 | -0.892329 |
| F | -3.737532 | 3.659502 | -1.058683 |
| F | -4.778446 | -0.293231 | -3.463752 |
| F | -7.356761 | 0.283523 | -3.250176 |
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