| Title: | Hydroamination_R_initial_TS106_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490560 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_R_initial_TS106_0 | |||
| C | 0.126171 | 4.143799 | -1.168140 |
| C | 0.676776 | 3.200233 | -2.179505 |
| C | 1.786220 | 3.821316 | -3.021202 |
| C | 2.913256 | 4.283866 | -2.089654 |
| H | -0.191366 | 2.901677 | -2.798181 |
| H | 2.166976 | 3.069010 | -3.730009 |
| H | 3.636824 | 3.465468 | -1.944279 |
| C | -0.466217 | 5.417715 | -1.599610 |
| C | -0.506068 | 6.519968 | -0.728048 |
| C | -1.071182 | 5.524302 | -2.864714 |
| C | -1.107843 | 7.707966 | -1.123928 |
| H | -0.002528 | 6.464114 | 0.239289 |
| C | -1.698852 | 6.706743 | -3.242500 |
| H | -1.112230 | 4.661571 | -3.530639 |
| C | -1.710443 | 7.802104 | -2.379682 |
| H | -1.105169 | 8.567216 | -0.448132 |
| H | -2.187025 | 6.768779 | -4.218521 |
| H | -2.194028 | 8.734189 | -2.685780 |
| C | -0.259788 | 3.608514 | 0.147899 |
| H | -0.534415 | 4.379378 | 0.881666 |
| H | 0.462944 | 2.886330 | 0.555735 |
| H | -5.083604 | -0.334880 | 5.643679 |
| C | -4.378589 | -0.764304 | 4.934235 |
| C | -3.101397 | -1.199820 | 5.663330 |
| H | -4.860532 | -1.605686 | 4.445986 |
| H | -4.151943 | -0.015096 | 4.180555 |
| C | -2.102539 | -1.790173 | 4.679215 |
| C | -2.548148 | 0.011664 | 6.419393 |
| C | -3.447403 | -2.291684 | 6.688167 |
| C | -2.225867 | 1.864239 | 3.060707 |
| C | -2.486125 | -2.849357 | 3.859367 |
| C | -0.779713 | -1.371689 | 4.597944 |
| H | -1.678738 | -0.259557 | 7.013599 |
| H | -3.309641 | 0.391535 | 7.098029 |
| H | -2.281494 | 0.811646 | 5.733460 |
| H | -3.893459 | -3.155564 | 6.202267 |
| H | -4.152332 | -1.907967 | 7.422867 |
| H | -2.549538 | -2.618788 | 7.208448 |
| C | -3.316398 | 2.281410 | 2.298580 |
| C | -1.371719 | 2.785758 | 3.630091 |
| H | -2.054417 | 0.814180 | 3.233062 |
| C | -1.585092 | -3.482650 | 3.029567 |
| H | -3.504920 | -3.206272 | 3.873162 |
| C | 0.131736 | -2.005259 | 3.772139 |
| H | -0.427329 | -0.548044 | 5.197499 |
| C | -4.313450 | 1.325874 | 1.793191 |
| C | -3.480088 | 3.649502 | 2.096825 |
| C | -1.555581 | 4.157358 | 3.470498 |
| H | -0.552463 | 2.415877 | 4.227566 |
| C | -0.250750 | -3.085289 | 2.986071 |
| H | -1.922203 | -4.295654 | 2.403402 |
| H | 1.157078 | -1.672174 | 3.768261 |
| C | -3.948829 | 0.028157 | 1.359232 |
| C | -5.653126 | 1.644477 | 1.801577 |
| C | -2.616236 | 4.565500 | 2.669307 |
| H | -4.289232 | 4.010308 | 1.481108 |
| C | -0.647574 | 5.125921 | 4.209648 |
| C | 0.705159 | -3.837967 | 2.161465 |
| O | -2.597965 | -0.327315 | 1.355361 |
| C | -4.882060 | -0.913217 | 0.978419 |
| H | -5.970995 | 2.606279 | 2.175367 |
| C | -6.636334 | 0.750138 | 1.339078 |
| H | -2.796369 | 5.612912 | 2.487943 |
| C | -0.978172 | 6.591844 | 3.916954 |
| C | -0.831540 | 4.883200 | 5.716678 |
| C | 0.818170 | 4.884829 | 3.821947 |
| C | 1.654835 | -3.185326 | 1.346099 |
| C | 0.685773 | -5.212616 | 2.138830 |
| P | -1.916210 | -0.456966 | -0.102896 |
| C | -6.251843 | -0.542405 | 0.895977 |
| C | -4.434599 | -2.295904 | 0.698976 |
| C | -8.002579 | 1.105881 | 1.306048 |
| H | -0.860423 | 6.815717 | 2.859377 |
| H | -0.293552 | 7.232151 | 4.469058 |
| H | -1.991600 | 6.836693 | 4.226871 |
| H | -0.244966 | 5.599935 | 6.287525 |
| H | -0.513593 | 3.882617 | 5.995301 |
| H | -1.877934 | 4.997681 | 5.992502 |
| H | 1.464856 | 5.445918 | 4.495150 |
| H | 1.000331 | 5.228152 | 2.806162 |
| H | 1.083797 | 3.833228 | 3.882656 |
| O | 1.719607 | -1.787592 | 1.366775 |
| C | 2.512738 | -3.856397 | 0.506436 |
| H | -0.015572 | -5.744422 | 2.765646 |
| C | 1.549414 | -5.955156 | 1.311121 |
| O | -2.951589 | -1.392238 | -0.919929 |
| N | -0.568221 | -1.189689 | 0.196196 |
| N | -1.930644 | 0.941588 | -0.873342 |
| C | -7.238326 | -1.398951 | 0.362404 |
| C | -4.946273 | -3.404527 | 1.431013 |
| C | -3.446032 | -2.504553 | -0.235043 |
| H | -8.288462 | 2.084984 | 1.660813 |
| C | -8.939745 | 0.239683 | 0.817941 |
| P | 0.980122 | -1.040034 | 0.139318 |
| C | 3.376495 | -3.092496 | -0.421096 |
| C | 2.467658 | -5.280007 | 0.462913 |
| C | 1.491324 | -7.365268 | 1.278632 |
| S | -2.501768 | 1.218135 | -2.325969 |
| H | -1.171630 | 3.010450 | -0.092080 |
| C | -8.550185 | -1.014667 | 0.323462 |
| H | -6.940976 | -2.362671 | -0.022250 |
| C | -5.905606 | -3.273074 | 2.457477 |
| C | -4.431486 | -4.697986 | 1.148147 |
| C | -2.910927 | -3.780438 | -0.516630 |
| H | -9.981005 | 0.521321 | 0.789431 |
| O | 1.432151 | -1.909512 | -1.141400 |
| N | 1.536375 | 0.447558 | 0.215556 |
| C | 2.790581 | -2.197214 | -1.292109 |
| C | 4.779506 | -3.309990 | -0.491282 |
| C | 3.256658 | -6.050362 | -0.417372 |
| H | 0.796626 | -7.866102 | 1.937503 |
| C | 2.284727 | -8.082502 | 0.428997 |
| O | -2.253865 | 2.621258 | -2.662994 |
| O | -2.113385 | 0.234314 | -3.322309 |
| H | -9.294784 | -1.674901 | -0.094137 |
| H | -6.288348 | -2.293662 | 2.698787 |
| C | -6.349941 | -4.365937 | 3.150145 |
| C | -4.920967 | -5.805629 | 1.873672 |
| C | -3.426995 | -4.852439 | 0.173662 |
| C | -1.844196 | -3.964852 | -1.509701 |
| S | 2.924709 | 1.146195 | 0.093352 |
| C | 3.494276 | -1.612828 | -2.376366 |
| C | 5.506229 | -2.720907 | -1.558508 |
| C | 5.478127 | -4.059453 | 0.478828 |
| C | 3.166931 | -7.415409 | -0.433004 |
| H | 3.936536 | -5.551722 | -1.089788 |
| H | 2.231887 | -9.160804 | 0.407975 |
| H | -7.081213 | -4.245806 | 3.935856 |
| C | -5.860980 | -5.646084 | 2.851963 |
| H | -4.528616 | -6.785501 | 1.642531 |
| H | -3.053037 | -5.845481 | -0.030595 |
| C | -1.873878 | -3.330571 | -2.747060 |
| C | -0.794168 | -4.842726 | -1.248901 |
| O | 2.830204 | 2.444778 | 0.793214 |
| O | 3.430445 | 1.217611 | -1.271904 |
| C | 4.830937 | -1.920190 | -2.499015 |
| C | 2.811652 | -0.768222 | -3.367616 |
| C | 6.893860 | -2.962996 | -1.651276 |
| C | 6.827211 | -4.256416 | 0.370479 |
| H | 4.930362 | -4.470003 | 1.314394 |
| H | 3.776800 | -7.987679 | -1.116430 |
| H | -6.227188 | -6.498292 | 3.404805 |
| C | -0.910331 | -3.602713 | -3.701420 |
| H | -2.661889 | -2.634888 | -2.985260 |
| C | 0.162571 | -5.106588 | -2.206993 |
| H | -0.721480 | -5.320603 | -0.282417 |
| H | 5.392070 | -1.536488 | -3.336826 |
| C | 3.494416 | 0.257311 | -4.016797 |
| C | 1.478886 | -0.979339 | -3.719517 |
| H | 7.439000 | -2.522261 | -2.472343 |
| C | 7.538651 | -3.718647 | -0.712859 |
| H | 7.353635 | -4.822674 | 1.123711 |
| C | 0.117189 | -4.508766 | -3.464814 |
| H | -0.988026 | -3.094394 | -4.648114 |
| H | 0.948413 | -5.806367 | -1.964214 |
| C | 2.875935 | 1.022859 | -4.989164 |
| H | 4.512885 | 0.478718 | -3.739671 |
| C | 0.860027 | -0.193146 | -4.669444 |
| H | 0.909393 | -1.773294 | -3.266515 |
| H | 8.601269 | -3.890746 | -0.786639 |
| C | 1.126505 | -4.908744 | -4.530153 |
| C | 1.545251 | 0.815425 | -5.340650 |
| H | 3.459693 | 1.788307 | -5.477668 |
| H | -0.183216 | -0.377084 | -4.870585 |
| C | -6.468673 | 0.131344 | -2.609423 |
| C | 1.006788 | -4.068102 | -5.804625 |
| C | 2.556053 | -4.757324 | -3.996169 |
| C | 0.868431 | -6.380272 | -4.890311 |
| C | 0.827813 | 1.600580 | -6.426778 |
| C | -7.108669 | 1.196194 | -1.986404 |
| C | -5.076356 | 0.106345 | -2.703455 |
| H | 1.767235 | -4.382744 | -6.517160 |
| H | 1.160181 | -3.013114 | -5.590322 |
| H | 0.035374 | -4.201969 | -6.274386 |
| H | 3.272602 | -5.032928 | -4.767777 |
| H | 2.727202 | -5.394739 | -3.133959 |
| H | 2.743659 | -3.727367 | -3.705733 |
| H | -0.145671 | -6.504609 | -5.264431 |
| H | 0.992006 | -7.021454 | -4.021197 |
| H | 1.563801 | -6.706737 | -5.660981 |
| C | 1.737136 | 2.616555 | -7.125074 |
| C | 0.321343 | 0.608013 | -7.484636 |
| C | -0.365874 | 2.352354 | -5.819932 |
| C | -6.353992 | 2.212742 | -1.408603 |
| C | -4.306272 | 1.134088 | -2.154669 |
| H | 1.170628 | 3.142281 | -7.891183 |
| H | 2.575874 | 2.120546 | -7.608167 |
| H | 2.117441 | 3.356326 | -6.424043 |
| H | -0.124987 | 1.143953 | -8.319946 |
| H | -0.428750 | -0.055692 | -7.066186 |
| H | 1.144197 | 0.004308 | -7.862503 |
| H | -0.013439 | 3.180583 | -5.209787 |
| H | -0.975046 | 1.704646 | -5.194878 |
| H | -0.991988 | 2.755745 | -6.613758 |
| C | -4.966091 | 2.174937 | -1.495384 |
| C | 5.392277 | -0.123984 | 0.551427 |
| C | 4.136149 | 0.226432 | 1.055459 |
| C | 6.289858 | -0.855320 | 1.329326 |
| C | 3.844060 | -0.082762 | 2.387556 |
| C | 5.957343 | -1.202076 | 2.633861 |
| C | 4.722737 | -0.829313 | 3.160946 |
| H | 3.426305 | 5.166857 | -2.496097 |
| H | 1.397708 | 4.675921 | -3.599383 |
| H | 1.022285 | 2.276907 | -1.690135 |
| N | 2.322100 | 4.635228 | -0.786482 |
| H | 2.367868 | 3.809132 | -0.153794 |
| S | 3.037571 | 5.900726 | 0.089441 |
| O | 2.081079 | 6.286961 | 1.111850 |
| O | 3.570526 | 6.860341 | -0.855517 |
| C | 4.362146 | 5.014127 | 0.899091 |
| C | 5.426582 | 4.543727 | 0.128871 |
| C | 4.184692 | 4.629238 | 2.224086 |
| C | 6.294677 | 3.608226 | 0.678384 |
| H | 5.558186 | 4.879914 | -0.902085 |
| C | 5.062760 | 3.708090 | 2.784296 |
| H | 3.335242 | 5.008508 | 2.793818 |
| C | 6.080220 | 3.194763 | 1.990709 |
| H | 7.115658 | 3.181638 | 0.101645 |
| H | 4.940740 | 3.355575 | 3.808682 |
| N | 6.949447 | 2.143236 | 2.550219 |
| O | 6.690852 | 1.735835 | 3.661866 |
| O | 7.854047 | 1.735493 | 1.855991 |
| F | 2.717563 | 0.317192 | 2.941030 |
| F | 4.417327 | -1.138198 | 4.408386 |
| F | 6.809683 | -1.877990 | 3.372098 |
| F | 5.800843 | 0.230385 | -0.649672 |
| F | 7.480196 | -1.160323 | 0.852552 |
| F | -8.425501 | 1.243477 | -1.943939 |
| F | -6.957615 | 3.222114 | -0.802750 |
| F | -4.298442 | 3.163784 | -0.932634 |
| F | -4.544591 | -0.917917 | -3.332273 |
| F | -7.186500 | -0.843818 | -3.141902 |
| Charge: |