| Title: | Hydroamination_R_initial_TS284_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490572 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_R_initial_TS284_0 | |||
| C | 0.466360 | 4.151350 | -1.032853 |
| C | 0.928930 | 3.095663 | -1.972494 |
| C | 2.132120 | 3.539687 | -2.798320 |
| C | 3.298273 | 3.856453 | -1.854489 |
| H | 0.054693 | 2.887755 | -2.618943 |
| H | 2.413293 | 2.737139 | -3.497757 |
| H | 3.924049 | 2.963762 | -1.696633 |
| C | 0.132627 | 5.490225 | -1.532088 |
| C | 0.312944 | 6.620518 | -0.716051 |
| C | -0.435104 | 5.646238 | -2.809097 |
| C | -0.034944 | 7.882498 | -1.181546 |
| H | 0.788269 | 6.513641 | 0.262255 |
| C | -0.813136 | 6.908911 | -3.253419 |
| H | -0.646153 | 4.771207 | -3.425851 |
| C | -0.603983 | 8.028263 | -2.447974 |
| H | 0.139898 | 8.758317 | -0.551432 |
| H | -1.278300 | 7.016898 | -4.236670 |
| H | -0.889051 | 9.020991 | -2.807784 |
| C | -0.061351 | 3.753456 | 0.279966 |
| H | -0.248916 | 4.597165 | 0.958410 |
| H | 0.524029 | 2.960679 | 0.763250 |
| H | -5.384879 | -0.238357 | 5.547482 |
| C | -4.687573 | -0.673911 | 4.834070 |
| C | -3.469588 | -1.243340 | 5.571874 |
| H | -5.209783 | -1.447052 | 4.278720 |
| H | -4.381467 | 0.101471 | 4.137076 |
| C | -2.493606 | -1.863303 | 4.582963 |
| C | -2.843671 | -0.115412 | 6.397306 |
| C | -3.928015 | -2.350032 | 6.534766 |
| C | -3.109271 | 3.713359 | 2.352224 |
| C | -1.145592 | -1.526764 | 4.537377 |
| C | -2.931095 | -2.860880 | 3.713860 |
| H | -2.013019 | -0.481790 | 6.995764 |
| H | -3.590619 | 0.291145 | 7.076842 |
| H | -2.497084 | 0.691766 | 5.756764 |
| H | -4.616551 | -1.944500 | 7.273368 |
| H | -3.072326 | -2.774059 | 7.056098 |
| H | -4.431581 | -3.150392 | 5.998837 |
| C | -3.135126 | 2.324087 | 2.442006 |
| C | -2.107393 | 4.448558 | 2.961159 |
| H | -3.874327 | 4.231149 | 1.793960 |
| C | -0.260112 | -2.180973 | 3.699525 |
| H | -0.751201 | -0.748944 | 5.170215 |
| C | -2.056268 | -3.520638 | 2.876386 |
| H | -3.972134 | -3.147458 | 3.693111 |
| C | -4.247251 | 1.550004 | 1.872014 |
| C | -2.099160 | 1.699632 | 3.136666 |
| C | -1.083871 | 3.830508 | 3.671160 |
| H | -2.144615 | 5.523178 | 2.875652 |
| C | -0.698272 | -3.208493 | 2.871118 |
| H | 0.780023 | -1.896158 | 3.713923 |
| H | -2.434129 | -4.284446 | 2.211987 |
| C | -4.036516 | 0.254551 | 1.341230 |
| C | -5.538997 | 2.026857 | 1.892303 |
| C | -1.095192 | 2.438809 | 3.724844 |
| H | -2.079986 | 0.627787 | 3.240846 |
| C | -0.004135 | 4.589629 | 4.421834 |
| C | 0.227409 | -3.991944 | 2.041801 |
| O | -2.737784 | -0.259269 | 1.313807 |
| C | -5.065438 | -0.537018 | 0.877606 |
| H | -5.746379 | 2.990740 | 2.332367 |
| C | -6.613764 | 1.291343 | 1.357320 |
| H | -0.308859 | 1.905297 | 4.234908 |
| C | -0.137710 | 6.108782 | 4.285155 |
| C | -0.125032 | 4.229079 | 5.911620 |
| C | 1.382844 | 4.182531 | 3.902772 |
| C | 1.250361 | -3.370330 | 1.294240 |
| C | 0.117296 | -5.359887 | 1.950518 |
| P | -2.056309 | -0.317044 | -0.146333 |
| C | -6.380293 | -0.001824 | 0.819182 |
| C | -4.762177 | -1.936476 | 0.502596 |
| C | -7.928367 | 1.807473 | 1.343978 |
| H | -0.044741 | 6.418602 | 3.246976 |
| H | 0.660026 | 6.591943 | 4.845207 |
| H | -1.088243 | 6.458011 | 4.682707 |
| H | 0.581852 | 4.812200 | 6.498323 |
| H | 0.081858 | 3.175838 | 6.075944 |
| H | -1.129527 | 4.441978 | 6.272602 |
| H | 2.142228 | 4.533656 | 4.600633 |
| H | 1.567679 | 4.639356 | 2.933035 |
| H | 1.478358 | 3.105121 | 3.794423 |
| O | 1.398067 | -1.982117 | 1.365497 |
| C | 2.103269 | -4.061915 | 0.466108 |
| H | -0.644045 | -5.871144 | 2.521962 |
| C | 0.965265 | -6.121814 | 1.123958 |
| O | -3.164451 | -1.085220 | -1.039124 |
| N | -0.781546 | -1.192854 | 0.081570 |
| N | -1.935330 | 1.141040 | -0.786400 |
| C | -7.453999 | -0.694791 | 0.220713 |
| C | -5.388798 | -3.032212 | 1.161123 |
| C | -3.774630 | -2.183138 | -0.424095 |
| H | -8.102048 | 2.784577 | 1.769709 |
| C | -8.954691 | 1.097051 | 0.788265 |
| P | 0.773567 | -1.150210 | 0.129170 |
| C | 3.061588 | -3.312140 | -0.377217 |
| C | 1.969964 | -5.475221 | 0.354951 |
| C | 0.813185 | -7.521164 | 1.016720 |
| S | -2.427186 | 1.580811 | -2.226363 |
| H | -1.041709 | 3.292521 | 0.013029 |
| C | -8.710885 | -0.156250 | 0.205425 |
| H | -7.266544 | -1.657587 | -0.230303 |
| C | -6.358506 | -2.870296 | 2.173405 |
| C | -4.982544 | -4.349900 | 0.819408 |
| C | -3.336417 | -3.484599 | -0.750473 |
| H | -9.954910 | 1.501846 | 0.776255 |
| O | 1.223685 | -2.008585 | -1.157946 |
| N | 1.529848 | 0.264050 | 0.184389 |
| C | 2.575070 | -2.349972 | -1.237176 |
| C | 4.454268 | -3.593356 | -0.365163 |
| C | 2.753834 | -6.257121 | -0.519620 |
| H | 0.052644 | -8.002727 | 1.614305 |
| C | 1.599649 | -8.251801 | 0.171851 |
| O | -2.058889 | 2.983042 | -2.436947 |
| O | -2.069373 | 0.656538 | -3.290942 |
| H | -9.523575 | -0.691599 | -0.261177 |
| H | -6.659264 | -1.875195 | 2.461396 |
| C | -6.916106 | -3.954278 | 2.794373 |
| C | -5.587690 | -5.446395 | 1.470859 |
| C | -3.962619 | -4.541368 | -0.131718 |
| C | -2.240180 | -3.712398 | -1.701836 |
| S | 2.337391 | 0.810368 | 1.419039 |
| C | 3.378918 | -1.739707 | -2.233588 |
| C | 5.280608 | -2.979152 | -1.342251 |
| C | 5.048303 | -4.434324 | 0.599359 |
| C | 2.572038 | -7.610140 | -0.608698 |
| H | 3.503758 | -5.776592 | -1.128254 |
| H | 1.473972 | -9.321371 | 0.093182 |
| H | -7.653867 | -3.810845 | 3.570041 |
| C | -6.535731 | -5.255579 | 2.435627 |
| H | -5.277430 | -6.443750 | 1.194148 |
| H | -3.662750 | -5.551188 | -0.372684 |
| C | -2.159156 | -3.035578 | -2.913668 |
| C | -1.270941 | -4.673508 | -1.421986 |
| O | 1.729949 | 0.604039 | 2.719742 |
| O | 2.723398 | 2.202622 | 1.129684 |
| C | 4.709652 | -2.095003 | -2.276987 |
| C | 2.801073 | -0.828363 | -3.233699 |
| C | 6.659271 | -3.284638 | -1.358941 |
| C | 6.391343 | -4.691389 | 0.568565 |
| H | 4.425910 | -4.866861 | 1.368083 |
| H | 3.178575 | -8.192183 | -1.286787 |
| H | -6.990838 | -6.099693 | 2.932006 |
| C | -1.172132 | -3.350153 | -3.830705 |
| H | -2.880506 | -2.273587 | -3.161598 |
| C | -0.289435 | -4.978145 | -2.341813 |
| H | -1.281832 | -5.185460 | -0.470469 |
| H | 5.346788 | -1.697930 | -3.052711 |
| C | 3.576080 | 0.162541 | -3.832630 |
| C | 1.480294 | -0.958032 | -3.665776 |
| H | 7.280336 | -2.825828 | -2.113986 |
| C | 7.201020 | -4.127299 | -0.429380 |
| H | 6.837628 | -5.328131 | 1.316818 |
| C | -0.229608 | -4.340736 | -3.579429 |
| H | -1.163967 | -2.808280 | -4.762016 |
| H | 0.430211 | -5.741946 | -2.086636 |
| C | 3.061507 | 0.967309 | -4.835132 |
| H | 4.595313 | 0.320201 | -3.512012 |
| C | 0.960745 | -0.122628 | -4.632001 |
| H | 0.842982 | -1.724865 | -3.261183 |
| H | 8.256898 | -4.348523 | -0.443925 |
| C | 0.794661 | -4.789420 | -4.610944 |
| C | 1.739548 | 0.848256 | -5.254961 |
| H | 3.719325 | 1.692342 | -5.289586 |
| H | -0.079227 | -0.240183 | -4.890539 |
| C | -6.449346 | 0.828031 | -2.714530 |
| C | 0.452297 | -6.232584 | -5.013207 |
| C | 0.786831 | -3.920721 | -5.872163 |
| C | 2.207271 | -4.748425 | -4.015473 |
| C | 1.121906 | 1.702577 | -6.348446 |
| C | -7.030354 | 1.885460 | -2.024258 |
| C | -5.060388 | 0.705209 | -2.772112 |
| H | 1.152935 | -6.590160 | -5.765095 |
| H | -0.552857 | -6.280060 | -5.426930 |
| H | 0.499491 | -6.898101 | -4.155103 |
| H | 1.548914 | -4.279292 | -6.561852 |
| H | 1.009574 | -2.883758 | -5.632492 |
| H | -0.173139 | -3.974157 | -6.379900 |
| H | 2.291832 | -5.399778 | -3.150885 |
| H | 2.459709 | -3.736994 | -3.709489 |
| H | 2.933676 | -5.074364 | -4.757774 |
| C | -0.037140 | 2.521502 | -5.760084 |
| C | 2.126042 | 2.668078 | -6.985309 |
| C | 0.586956 | 0.773751 | -7.448839 |
| C | -6.223312 | 2.795655 | -1.348209 |
| C | -4.236526 | 1.625541 | -2.120547 |
| H | -0.601379 | 2.992518 | -6.562644 |
| H | 0.351138 | 3.303334 | -5.111440 |
| H | -0.715063 | 1.902186 | -5.178128 |
| H | 1.628283 | 3.248422 | -7.759362 |
| H | 2.947671 | 2.126110 | -7.448129 |
| H | 2.526975 | 3.364196 | -6.251773 |
| H | -0.224440 | 0.156176 | -7.076734 |
| H | 1.378521 | 0.121479 | -7.812626 |
| H | 0.212328 | 1.360159 | -8.285186 |
| C | -4.839830 | 2.657072 | -1.395210 |
| C | 4.816863 | 0.187300 | 0.353577 |
| C | 3.923795 | -0.062369 | 1.398558 |
| C | 6.076235 | -0.397409 | 0.313891 |
| C | 4.318679 | -0.949912 | 2.401627 |
| C | 6.466997 | -1.260004 | 1.335735 |
| C | 5.579302 | -1.550370 | 2.365282 |
| H | 3.924060 | 4.661966 | -2.264671 |
| H | 1.878735 | 4.432366 | -3.392594 |
| H | 1.131846 | 2.160858 | -1.420807 |
| N | 2.744792 | 4.294186 | -0.567480 |
| H | 2.618171 | 3.478954 | 0.065945 |
| S | 3.605748 | 5.446984 | 0.312384 |
| O | 2.724665 | 5.876451 | 1.383978 |
| O | 4.179151 | 6.389520 | -0.627653 |
| C | 4.902976 | 4.448137 | 1.030995 |
| C | 5.985811 | 4.071397 | 0.235327 |
| C | 4.717610 | 3.936605 | 2.312599 |
| C | 6.881353 | 3.122309 | 0.716706 |
| H | 6.119686 | 4.506014 | -0.757960 |
| C | 5.618828 | 2.998194 | 2.803142 |
| H | 3.853388 | 4.240191 | 2.904126 |
| C | 6.670009 | 2.596308 | 1.988296 |
| H | 7.725712 | 2.776819 | 0.119782 |
| H | 5.495804 | 2.555773 | 3.791990 |
| N | 7.579440 | 1.542546 | 2.478410 |
| O | 7.337708 | 1.054452 | 3.559931 |
| O | 8.495002 | 1.215151 | 1.756599 |
| F | 3.540553 | -1.260411 | 3.413331 |
| F | 5.941170 | -2.379183 | 3.325879 |
| F | 7.667547 | -1.793140 | 1.328311 |
| F | 4.499018 | 1.002955 | -0.640361 |
| F | 6.909396 | -0.109853 | -0.671734 |
| F | -8.340803 | 2.027888 | -2.014183 |
| F | -6.770675 | 3.801559 | -0.686467 |
| F | -4.121902 | 3.542734 | -0.731293 |
| F | -4.582859 | -0.302970 | -3.467056 |
| F | -7.218566 | -0.045903 | -3.342403 |
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