| Title: | Hydroamination_R_second_TS138 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490603 |
| Program: | GRRM 25 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_R_second_TS138 | |||
| C | -0.462806 | 4.222647 | 0.153609 |
| C | 0.443463 | 4.076972 | 1.337123 |
| C | -0.302371 | 3.713788 | 2.636356 |
| C | -1.311247 | 2.624126 | 2.315768 |
| H | 1.019072 | 5.002730 | 1.489782 |
| H | 0.431747 | 3.353960 | 3.368396 |
| H | -0.824997 | 1.770845 | 1.818701 |
| C | -1.109906 | 5.477635 | -0.182673 |
| C | -2.060649 | 5.531132 | -1.224134 |
| C | -0.840658 | 6.654932 | 0.540678 |
| C | -2.704921 | 6.722158 | -1.531802 |
| H | -2.345026 | 4.619753 | -1.755034 |
| C | -1.478359 | 7.846422 | 0.223904 |
| H | -0.126599 | 6.643154 | 1.365268 |
| C | -2.411884 | 7.881745 | -0.811703 |
| H | -3.445422 | 6.746457 | -2.335876 |
| H | -1.256547 | 8.751023 | 0.795352 |
| H | -2.919289 | 8.819047 | -1.056453 |
| C | -0.331430 | 3.151590 | -0.849482 |
| H | -1.079243 | 3.141540 | -1.649687 |
| H | -0.265210 | 2.159747 | -0.378600 |
| H | 5.023993 | 1.658420 | -5.362754 |
| C | 4.504158 | 0.827815 | -4.888873 |
| C | 3.252956 | 0.453206 | -5.697792 |
| H | 5.196746 | -0.006675 | -4.826020 |
| H | 4.236194 | 1.121016 | -3.876493 |
| C | 2.383196 | -0.507295 | -4.901910 |
| C | 2.508419 | 1.738332 | -6.071245 |
| C | 3.681399 | -0.256279 | -6.991187 |
| C | 2.706770 | 3.332888 | -2.362341 |
| C | 1.004085 | -0.373293 | -4.796355 |
| C | 2.966603 | -1.610430 | -4.283747 |
| H | 1.691099 | 1.531625 | -6.757611 |
| H | 3.191320 | 2.428263 | -6.564248 |
| H | 2.109441 | 2.223708 | -5.184728 |
| H | 4.322185 | 0.393908 | -7.583574 |
| H | 2.808447 | -0.518210 | -7.585129 |
| H | 4.226952 | -1.169748 | -6.767324 |
| C | 3.366289 | 3.465463 | -1.141024 |
| C | 2.095067 | 4.422884 | -2.954588 |
| H | 2.716548 | 2.381695 | -2.870343 |
| C | 0.232315 | -1.299181 | -4.117057 |
| H | 0.492075 | 0.459878 | -5.248760 |
| C | 2.207454 | -2.529747 | -3.592981 |
| H | 4.033439 | -1.765533 | -4.338015 |
| C | 4.281275 | 2.411290 | -0.682230 |
| C | 3.283795 | 4.691489 | -0.487962 |
| C | 2.077763 | 5.674295 | -2.342990 |
| H | 1.648286 | 4.290984 | -3.927168 |
| C | 0.822256 | -2.397767 | -3.500816 |
| H | -0.835824 | -1.156317 | -4.086132 |
| H | 2.700790 | -3.356548 | -3.105017 |
| C | 3.990213 | 1.030715 | -0.803945 |
| C | 5.548234 | 2.780145 | -0.292055 |
| C | 2.640413 | 5.767617 | -1.073959 |
| H | 3.741358 | 4.807876 | 0.482992 |
| C | 1.547206 | 6.877610 | -3.103519 |
| C | 0.059632 | -3.412493 | -2.763044 |
| O | 2.693216 | 0.629384 | -1.143057 |
| C | 4.970206 | 0.075792 | -0.648104 |
| H | 5.800371 | 3.828437 | -0.231719 |
| C | 6.545498 | 1.833029 | 0.000546 |
| H | 2.620965 | 6.702145 | -0.537210 |
| C | 1.348416 | 8.099003 | -2.202246 |
| C | 2.584322 | 7.228540 | -4.182326 |
| C | 0.207675 | 6.550511 | -3.775516 |
| C | -1.043172 | -3.068374 | -1.951076 |
| C | 0.438044 | -4.736667 | -2.776758 |
| P | 1.873321 | -0.152089 | 0.019204 |
| C | 6.260156 | 0.455258 | -0.177667 |
| C | 4.709934 | -1.340543 | -0.973142 |
| C | 7.832467 | 2.222441 | 0.430340 |
| H | 0.673683 | 7.869160 | -1.381050 |
| H | 0.914509 | 8.911117 | -2.781500 |
| H | 2.295651 | 8.450964 | -1.801626 |
| H | 2.247155 | 8.084134 | -4.762987 |
| H | 2.738043 | 6.390822 | -4.857697 |
| H | 3.539539 | 7.475564 | -3.724033 |
| H | -0.215034 | 7.452117 | -4.213254 |
| H | -0.496789 | 6.157697 | -3.046803 |
| H | 0.325541 | 5.821858 | -4.571807 |
| O | -1.484951 | -1.737921 | -1.884801 |
| C | -1.694951 | -3.974077 | -1.148944 |
| H | 1.260666 | -5.047701 | -3.403359 |
| C | -0.203242 | -5.709830 | -1.989510 |
| O | 2.880284 | -1.306402 | 0.542562 |
| N | 0.616911 | -0.692132 | -0.745290 |
| N | 1.633456 | 0.796281 | 1.281584 |
| C | 7.256675 | -0.486826 | 0.155625 |
| C | 5.525962 | -2.022967 | -1.919602 |
| C | 3.702315 | -2.017886 | -0.328053 |
| H | 8.039632 | 3.275676 | 0.547969 |
| C | 8.788732 | 1.286508 | 0.706027 |
| P | -0.925197 | -0.918934 | -0.611967 |
| C | -2.740095 | -3.489891 | -0.219639 |
| C | -1.282741 | -5.335841 | -1.146806 |
| C | 0.227870 | -7.053714 | -1.994818 |
| S | 1.944519 | 0.399517 | 2.794363 |
| H | 0.665706 | 3.323053 | -1.316093 |
| C | 8.489059 | -0.078904 | 0.586650 |
| H | 7.033270 | -1.539490 | 0.079240 |
| C | 6.466327 | -1.358297 | -2.733713 |
| C | 5.357853 | -3.422884 | -2.077928 |
| C | 3.586546 | -3.427505 | -0.408298 |
| H | 9.769767 | 1.588678 | 1.038192 |
| O | -1.160613 | -1.911107 | 0.639145 |
| N | -1.895925 | 0.343118 | -0.460354 |
| C | -2.419503 | -2.525824 | 0.716590 |
| C | -4.050458 | -4.036428 | -0.246166 |
| C | -1.870353 | -6.319850 | -0.325995 |
| H | 1.048575 | -7.327997 | -2.641632 |
| C | -0.373776 | -7.987627 | -1.200667 |
| O | 1.446048 | 1.447507 | 3.675877 |
| O | 1.594716 | -0.968799 | 3.126485 |
| H | 9.238637 | -0.810714 | 0.845871 |
| H | 6.585037 | -0.290085 | -2.635928 |
| C | 7.207109 | -2.048514 | -3.654194 |
| C | 6.144854 | -4.105940 | -3.028679 |
| C | 4.423204 | -4.097569 | -1.268454 |
| C | 2.680063 | -4.163067 | 0.483718 |
| S | -2.832689 | 0.944306 | -1.575969 |
| C | -3.300329 | -2.185059 | 1.772518 |
| C | -4.945751 | -3.706056 | 0.802772 |
| C | -4.503347 | -4.862874 | -1.296346 |
| C | -1.431385 | -7.614415 | -0.358785 |
| H | -2.681488 | -6.045538 | 0.330170 |
| H | -0.038796 | -9.014201 | -1.211099 |
| H | 7.915942 | -1.525087 | -4.278850 |
| C | 7.050549 | -3.434371 | -3.801133 |
| H | 6.010213 | -5.172151 | -3.139705 |
| H | 4.349822 | -5.173092 | -1.344455 |
| C | 1.355001 | -3.794964 | 0.655480 |
| C | 3.166947 | -5.240932 | 1.219493 |
| O | -2.218128 | 1.097427 | -2.884732 |
| O | -3.461221 | 2.152759 | -1.013519 |
| C | -4.522963 | -2.821954 | 1.811535 |
| C | -2.943428 | -1.223166 | 2.825727 |
| C | -6.241688 | -4.267625 | 0.797072 |
| C | -5.776230 | -5.362347 | -1.289263 |
| H | -3.832102 | -5.084282 | -2.112520 |
| H | -1.903206 | -8.360130 | 0.264344 |
| H | 7.645608 | -3.962605 | -4.531133 |
| C | 0.551134 | -4.456238 | 1.563846 |
| H | 0.949725 | -2.980760 | 0.077887 |
| C | 2.358296 | -5.893501 | 2.126156 |
| H | 4.198909 | -5.542307 | 1.107365 |
| H | -5.195415 | -2.630557 | 2.633827 |
| C | -3.932911 | -0.415722 | 3.386591 |
| C | -1.655012 | -1.121132 | 3.346914 |
| H | -6.912715 | -4.023996 | 1.607105 |
| C | -6.647918 | -5.075835 | -0.226740 |
| H | -6.119640 | -5.980622 | -2.104633 |
| C | 1.037002 | -5.503579 | 2.334115 |
| H | -0.465053 | -4.120967 | 1.674584 |
| H | 2.779166 | -6.708976 | 2.695338 |
| C | -3.657692 | 0.431917 | 4.441993 |
| H | -4.937694 | -0.450864 | 2.992715 |
| C | -1.387976 | -0.273115 | 4.404342 |
| H | -0.844915 | -1.715280 | 2.955725 |
| H | -7.645153 | -5.488026 | -0.233567 |
| C | 0.205843 | -6.196531 | 3.400652 |
| C | -2.381115 | 0.509738 | 4.990986 |
| H | -4.459588 | 1.031462 | 4.840502 |
| H | -0.372216 | -0.236523 | 4.763828 |
| C | 5.969883 | -0.353344 | 3.302838 |
| C | 0.143954 | -7.700929 | 3.102330 |
| C | 0.872765 | -5.958144 | 4.763206 |
| C | -1.226127 | -5.658828 | 3.470804 |
| C | -2.062646 | 1.347015 | 6.218148 |
| C | 6.511014 | 0.926131 | 3.271320 |
| C | 4.595566 | -0.541298 | 3.138069 |
| H | -0.488495 | -8.202417 | 3.832136 |
| H | 1.130525 | -8.154184 | 3.141636 |
| H | -0.268624 | -7.866149 | 2.109568 |
| H | 0.281080 | -6.411521 | 5.556179 |
| H | 0.953326 | -4.890584 | 4.954363 |
| H | 1.871318 | -6.385480 | 4.794340 |
| H | -1.745077 | -5.807429 | 2.527026 |
| H | -1.234275 | -4.600258 | 3.718706 |
| H | -1.775467 | -6.189853 | 4.246325 |
| C | -1.578166 | 0.394524 | 7.322255 |
| C | -0.963191 | 2.369724 | 5.901399 |
| C | -3.282127 | 2.117647 | 6.733058 |
| C | 5.688055 | 2.018158 | 3.009825 |
| C | 3.752408 | 0.548406 | 2.913147 |
| H | -1.405823 | 0.945870 | 8.244457 |
| H | -0.650649 | -0.090849 | 7.033411 |
| H | -2.323970 | -0.374496 | 7.514880 |
| H | -0.585702 | 2.799894 | 6.827315 |
| H | -1.376820 | 3.173688 | 5.297117 |
| H | -0.132737 | 1.921957 | 5.362726 |
| H | -4.074054 | 1.440820 | 7.046924 |
| H | -3.660223 | 2.788998 | 5.964900 |
| H | -2.992134 | 2.716779 | 7.593993 |
| C | 4.322543 | 1.821978 | 2.836932 |
| C | -5.006571 | -0.437802 | -0.621674 |
| C | -4.201334 | -0.223124 | -1.740434 |
| C | -6.152635 | -1.217820 | -0.682373 |
| C | -4.529932 | -0.879359 | -2.926541 |
| C | -6.485103 | -1.847810 | -1.878516 |
| C | -5.662138 | -1.695475 | -2.989546 |
| H | -1.807483 | 2.239105 | 3.220508 |
| H | -0.819309 | 4.600206 | 3.045707 |
| H | 1.154967 | 3.260855 | 1.134580 |
| N | -2.275734 | 3.194405 | 1.372779 |
| H | -2.667739 | 2.560496 | 0.655659 |
| S | -3.506322 | 4.132187 | 2.101078 |
| O | -3.224552 | 5.539310 | 1.869631 |
| O | -3.688620 | 3.666401 | 3.466721 |
| C | -4.927935 | 3.674881 | 1.136798 |
| C | -5.666775 | 2.566270 | 1.533274 |
| C | -5.225678 | 4.395766 | -0.016762 |
| C | -6.695979 | 2.118416 | 0.711872 |
| H | -5.412405 | 2.039489 | 2.455239 |
| C | -6.253126 | 3.951708 | -0.839010 |
| H | -4.639008 | 5.280052 | -0.271469 |
| C | -6.945299 | 2.801964 | -0.471080 |
| H | -7.275026 | 1.228241 | 0.959242 |
| H | -6.509516 | 4.464729 | -1.766322 |
| N | -7.969209 | 2.268509 | -1.389420 |
| O | -8.349283 | 2.989595 | -2.283102 |
| O | -8.353691 | 1.135245 | -1.195041 |
| F | -3.808308 | -0.767848 | -4.019159 |
| F | -5.967683 | -2.312200 | -4.117801 |
| F | -7.568992 | -2.589488 | -1.956603 |
| F | -4.691897 | 0.103858 | 0.540872 |
| F | -6.927682 | -1.347280 | 0.381043 |
| F | 7.800558 | 1.105189 | 3.482506 |
| F | 6.202350 | 3.236517 | 2.955659 |
| F | 3.584834 | 2.891839 | 2.587012 |
| F | 4.155485 | -1.777437 | 3.208044 |
| F | 6.759076 | -1.391475 | 3.524751 |
| Charge: |