| Title: | Hydroamination_R_initial_TS383_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490583 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_R_initial_TS383_0 | |||
| C | 0.464297 | 4.150862 | -1.112456 |
| C | 0.924505 | 3.069014 | -2.025255 |
| C | 2.143440 | 3.483772 | -2.843679 |
| C | 3.300334 | 3.806021 | -1.890484 |
| H | 0.059017 | 2.855620 | -2.679972 |
| H | 2.424748 | 2.665788 | -3.524795 |
| H | 3.919190 | 2.912610 | -1.714618 |
| C | 0.148324 | 5.480095 | -1.648886 |
| C | 0.321312 | 6.630636 | -0.860021 |
| C | -0.398820 | 5.606907 | -2.938454 |
| C | -0.011469 | 7.881960 | -1.364385 |
| H | 0.777284 | 6.549157 | 0.129445 |
| C | -0.761627 | 6.859135 | -3.422275 |
| H | -0.605910 | 4.717981 | -3.536111 |
| C | -0.558354 | 7.998277 | -2.643281 |
| H | 0.157610 | 8.772499 | -0.753702 |
| H | -1.210640 | 6.943489 | -4.415304 |
| H | -0.831461 | 8.982804 | -3.033652 |
| C | -0.081660 | 3.791110 | 0.204258 |
| H | -0.242620 | 4.651953 | 0.868401 |
| H | 0.474264 | 2.986183 | 0.702112 |
| H | -5.320047 | -0.239510 | 5.567232 |
| C | -4.632543 | -0.681058 | 4.847994 |
| C | -3.409485 | -1.253961 | 5.574192 |
| H | -5.164625 | -1.453170 | 4.300781 |
| H | -4.328942 | 0.090278 | 4.145516 |
| C | -2.446419 | -1.879424 | 4.576299 |
| C | -2.770156 | -0.125255 | 6.388194 |
| C | -3.861599 | -2.356197 | 6.544951 |
| C | -1.997416 | 1.676527 | 3.110218 |
| C | -1.096939 | -1.550668 | 4.521090 |
| C | -2.896755 | -2.872510 | 3.708592 |
| H | -1.937145 | -0.493099 | 6.982459 |
| H | -3.509348 | 0.290421 | 7.070758 |
| H | -2.423206 | 0.674990 | 5.738915 |
| H | -4.541239 | -1.946391 | 7.289427 |
| H | -3.002029 | -2.781749 | 7.058606 |
| H | -4.373187 | -3.156235 | 6.016134 |
| C | -3.061748 | 2.303777 | 2.465377 |
| C | -0.969320 | 2.408842 | 3.670772 |
| H | -1.968858 | 0.603711 | 3.200933 |
| C | -0.222942 | -2.206543 | 3.673049 |
| H | -0.691921 | -0.777278 | 5.152428 |
| C | -2.033320 | -3.533018 | 2.859618 |
| H | -3.939249 | -3.154338 | 3.697144 |
| C | -4.189118 | 1.537032 | 1.915089 |
| C | -3.049183 | 3.696408 | 2.407933 |
| C | -0.964381 | 3.799566 | 3.640154 |
| H | -0.164409 | 1.862161 | 4.131259 |
| C | -0.674240 | -3.226583 | 2.842373 |
| H | 0.818548 | -1.927466 | 3.680775 |
| H | -2.421280 | -4.292109 | 2.195571 |
| C | -3.997623 | 0.245464 | 1.366735 |
| C | -5.478521 | 2.019016 | 1.967202 |
| C | -2.031172 | 4.422309 | 2.995948 |
| H | -3.839207 | 4.221926 | 1.893248 |
| C | 0.097080 | 4.597146 | 4.380361 |
| C | 0.243517 | -4.005394 | 2.000191 |
| O | -2.704097 | -0.278749 | 1.310449 |
| C | -5.040349 | -0.534708 | 0.913814 |
| H | -5.673421 | 2.977827 | 2.423545 |
| C | -6.567639 | 1.296639 | 1.443836 |
| H | -2.088024 | 5.499214 | 2.949522 |
| C | 0.475932 | 5.893504 | 3.655515 |
| C | -0.495242 | 4.949859 | 5.755605 |
| C | 1.381026 | 3.780985 | 4.577754 |
| C | 1.262901 | -3.377107 | 1.253208 |
| C | 0.134746 | -5.372639 | 1.898987 |
| P | -2.049204 | -0.326051 | -0.162049 |
| C | -6.352416 | 0.009347 | 0.884731 |
| C | -4.753998 | -1.933174 | 0.521597 |
| C | -7.879021 | 1.820941 | 1.461228 |
| H | 0.979712 | 5.681524 | 2.716312 |
| H | 1.163201 | 6.465840 | 4.275966 |
| H | -0.387380 | 6.524219 | 3.464290 |
| H | 0.237117 | 5.483230 | 6.357962 |
| H | -0.789159 | 4.046684 | 6.286046 |
| H | -1.374929 | 5.579478 | 5.641916 |
| H | 2.173325 | 4.435313 | 4.938167 |
| H | 1.694824 | 3.322064 | 3.641857 |
| H | 1.242446 | 2.994757 | 5.315259 |
| O | 1.404398 | -1.988589 | 1.327574 |
| C | 2.119544 | -4.061847 | 0.423797 |
| H | -0.624949 | -5.889035 | 2.468018 |
| C | 0.983478 | -6.127446 | 1.066433 |
| O | -3.176752 | -1.081474 | -1.040794 |
| N | -0.775666 | -1.213077 | 0.031220 |
| N | -1.931919 | 1.136941 | -0.789958 |
| C | -7.441015 | -0.668874 | 0.296322 |
| C | -5.378948 | -3.030023 | 1.180216 |
| C | -3.781739 | -2.179717 | -0.421256 |
| H | -8.038761 | 2.793391 | 1.902761 |
| C | -8.919604 | 1.124569 | 0.914429 |
| P | 0.778679 | -1.155771 | 0.092215 |
| C | 3.079732 | -3.304914 | -0.411069 |
| C | 1.989751 | -5.474727 | 0.304585 |
| C | 0.832771 | -7.526021 | 0.948205 |
| S | -2.440512 | 1.592317 | -2.218708 |
| H | -1.076504 | 3.363640 | -0.061722 |
| C | -8.694441 | -0.122364 | 0.310694 |
| H | -7.267758 | -1.626690 | -0.170751 |
| C | -6.334910 | -2.870353 | 2.205871 |
| C | -4.985692 | -4.347674 | 0.823261 |
| C | -3.351640 | -3.481074 | -0.758327 |
| H | -9.917252 | 1.535715 | 0.925656 |
| O | 1.243432 | -2.002156 | -1.197387 |
| N | 1.522028 | 0.265643 | 0.161862 |
| C | 2.595298 | -2.341733 | -1.271023 |
| C | 4.473576 | -3.579459 | -0.389090 |
| C | 2.778557 | -6.249675 | -0.571633 |
| H | 0.070646 | -8.012655 | 1.539629 |
| C | 1.622682 | -8.249878 | 0.100627 |
| O | -2.074478 | 2.996504 | -2.419924 |
| O | -2.095499 | 0.678978 | -3.297198 |
| H | -9.518783 | -0.646163 | -0.148531 |
| H | -6.625654 | -1.875889 | 2.505877 |
| C | -6.892517 | -3.955664 | 2.824503 |
| C | -5.590530 | -5.445495 | 1.472804 |
| C | -3.976647 | -4.538491 | -0.139470 |
| C | -2.260058 | -3.708352 | -1.715260 |
| S | 2.289417 | 0.812323 | 1.422638 |
| C | 3.401951 | -1.730970 | -2.265139 |
| C | 5.304562 | -2.957079 | -1.356967 |
| C | 5.064085 | -4.420615 | 0.577395 |
| C | 2.598115 | -7.602186 | -0.671074 |
| H | 3.530950 | -5.764028 | -1.173190 |
| H | 1.497738 | -9.318883 | 0.013462 |
| H | -7.619858 | -3.813603 | 3.610208 |
| C | -6.525727 | -5.256493 | 2.450337 |
| H | -5.290331 | -6.442536 | 1.184098 |
| H | -3.683740 | -5.548318 | -0.388805 |
| C | -2.178175 | -3.027372 | -2.924630 |
| C | -1.292664 | -4.672636 | -1.439539 |
| O | 1.658235 | 0.574389 | 2.705542 |
| O | 2.654339 | 2.216863 | 1.162250 |
| C | 4.735124 | -2.078230 | -2.297627 |
| C | 2.824433 | -0.830387 | -3.275308 |
| C | 6.685685 | -3.251493 | -1.360590 |
| C | 6.409208 | -4.667696 | 0.558778 |
| H | 4.437294 | -4.860758 | 1.338203 |
| H | 3.208030 | -8.179073 | -1.350533 |
| H | -6.980785 | -6.101643 | 2.945003 |
| C | -1.192761 | -3.341730 | -3.843682 |
| H | -2.897596 | -2.262381 | -3.169268 |
| C | -0.312894 | -4.976936 | -2.361144 |
| H | -1.303653 | -5.187319 | -0.489526 |
| H | 5.375931 | -1.679862 | -3.069583 |
| C | 3.599811 | 0.153144 | -3.885983 |
| C | 1.503784 | -0.964529 | -3.707052 |
| H | 7.310630 | -2.785474 | -2.107994 |
| C | 7.224644 | -4.092928 | -0.428331 |
| H | 6.852787 | -5.304451 | 1.308632 |
| C | -0.253080 | -4.336124 | -3.597024 |
| H | -1.183877 | -2.796736 | -4.773202 |
| H | 0.405295 | -5.743128 | -2.108959 |
| C | 3.086278 | 0.945981 | -4.898598 |
| H | 4.618664 | 0.315342 | -3.566333 |
| C | 0.985059 | -0.140074 | -4.683088 |
| H | 0.865128 | -1.725606 | -3.293922 |
| H | 8.282355 | -4.305695 | -0.432698 |
| C | 0.768039 | -4.786379 | -4.631053 |
| C | 1.764384 | 0.822801 | -5.317548 |
| H | 3.744043 | 1.666366 | -5.360252 |
| H | -0.054817 | -0.260318 | -4.941180 |
| C | -6.469980 | 0.848844 | -2.659234 |
| C | 0.423624 | -6.229709 | -5.031162 |
| C | 0.757223 | -3.919576 | -5.893530 |
| C | 2.182179 | -4.746206 | -4.039042 |
| C | 1.146565 | 1.667069 | -6.418556 |
| C | -7.039841 | 1.897412 | -1.946423 |
| C | -5.082122 | 0.726006 | -2.739115 |
| H | 1.121688 | -6.588144 | -5.785043 |
| H | -0.582848 | -6.276885 | -5.441704 |
| H | 0.473209 | -6.894820 | -4.172910 |
| H | 1.514880 | -4.281794 | -6.586205 |
| H | 0.984642 | -2.883020 | -5.656865 |
| H | -0.205363 | -3.970760 | -6.396550 |
| H | 2.267832 | -5.396951 | -3.174067 |
| H | 2.436707 | -3.734898 | -3.734333 |
| H | 2.906472 | -5.073538 | -4.782814 |
| C | 0.606779 | 0.729349 | -7.508883 |
| C | -0.008527 | 2.494835 | -5.834684 |
| C | 2.151764 | 2.624086 | -7.066325 |
| C | -6.222179 | 2.798763 | -1.271208 |
| C | -4.248189 | 1.637438 | -2.088113 |
| H | 0.231556 | 1.308914 | -8.349700 |
| H | -0.205237 | 0.116974 | -7.129571 |
| H | 1.395988 | 0.071947 | -7.868474 |
| H | -0.570991 | 2.963602 | -6.639791 |
| H | 0.384871 | 3.278624 | -5.191439 |
| H | -0.689197 | 1.882294 | -5.248658 |
| H | 2.971681 | 2.075818 | -7.524701 |
| H | 2.555002 | 3.326427 | -6.340023 |
| H | 1.654298 | 3.197836 | -7.845454 |
| C | -4.839701 | 2.659594 | -1.340087 |
| C | 4.789956 | 0.209474 | 0.390082 |
| C | 3.887181 | -0.041245 | 1.426054 |
| C | 6.049485 | -0.374406 | 0.360406 |
| C | 4.273277 | -0.930639 | 2.430851 |
| C | 6.429670 | -1.242764 | 1.381429 |
| C | 5.533649 | -1.532840 | 2.403592 |
| H | 3.935733 | 4.603015 | -2.302056 |
| H | 1.907718 | 4.367664 | -3.457976 |
| H | 1.110639 | 2.143792 | -1.451843 |
| N | 2.733190 | 4.263252 | -0.616091 |
| H | 2.592709 | 3.460342 | 0.030085 |
| S | 3.581265 | 5.434041 | 0.254781 |
| O | 2.672195 | 5.910851 | 1.281656 |
| O | 4.199756 | 6.336198 | -0.695976 |
| C | 4.834110 | 4.444798 | 1.056602 |
| C | 5.934426 | 4.010251 | 0.316678 |
| C | 4.593172 | 3.998240 | 2.352808 |
| C | 6.791660 | 3.067053 | 0.872612 |
| H | 6.110576 | 4.394486 | -0.690736 |
| C | 5.452662 | 3.061321 | 2.915836 |
| H | 3.717108 | 4.352597 | 2.897959 |
| C | 6.521606 | 2.601170 | 2.156693 |
| H | 7.648413 | 2.676334 | 0.323015 |
| H | 5.282789 | 2.664309 | 3.917011 |
| N | 7.386928 | 1.547515 | 2.721134 |
| O | 7.081665 | 1.092085 | 3.800415 |
| O | 8.333758 | 1.187616 | 2.056722 |
| F | 3.487282 | -1.244127 | 3.435152 |
| F | 5.885227 | -2.366238 | 3.363848 |
| F | 7.628360 | -1.780046 | 1.380646 |
| F | 4.479938 | 1.027992 | -0.604643 |
| F | 6.894300 | -0.080305 | -0.613737 |
| F | -8.349952 | 2.040344 | -1.914779 |
| F | -6.758899 | 3.797085 | -0.589564 |
| F | -4.111418 | 3.535667 | -0.674305 |
| F | -4.615141 | -0.273439 | -3.453723 |
| F | -7.249251 | -0.016682 | -3.286467 |
| Charge: |