| Title: | Hydroamination_S_second_TS38 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490664 |
| Program: | GRRM 26 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_second_TS38 | |||
| C | 0.224893 | 4.515598 | -1.100320 |
| C | -0.938495 | 5.285714 | -1.654266 |
| C | -1.569501 | 6.165723 | -0.585996 |
| C | -0.427157 | 6.970109 | 0.023834 |
| H | -1.624594 | 4.503491 | -2.028335 |
| H | -2.322984 | 6.842706 | -1.018288 |
| H | -0.088008 | 7.744327 | -0.683062 |
| C | 1.390044 | 4.272709 | -1.971298 |
| C | 2.094712 | 3.059882 | -1.879698 |
| C | 1.799227 | 5.225349 | -2.923526 |
| C | 3.191652 | 2.823315 | -2.702115 |
| H | 1.803131 | 2.284327 | -1.170177 |
| C | 2.899572 | 4.988099 | -3.737398 |
| H | 1.290431 | 6.186696 | -3.003499 |
| C | 3.600862 | 3.784535 | -3.623495 |
| H | 3.726381 | 1.877898 | -2.608255 |
| H | 3.214748 | 5.747463 | -4.457679 |
| H | 4.474256 | 3.599667 | -4.255877 |
| C | -0.088966 | 3.505083 | -0.053949 |
| H | 0.795133 | 3.209042 | 0.531590 |
| H | -0.910273 | 3.816564 | 0.608863 |
| H | -5.698500 | -0.054345 | 5.172808 |
| C | -4.941305 | -0.516841 | 4.542070 |
| C | -3.781137 | -1.028395 | 5.405261 |
| H | -5.409375 | -1.325938 | 3.989770 |
| H | -4.588431 | 0.224616 | 3.830269 |
| C | -2.719102 | -1.683149 | 4.534051 |
| C | -3.239008 | 0.150360 | 6.219044 |
| C | -4.304912 | -2.091702 | 6.383407 |
| C | -2.219299 | 1.667065 | 2.931335 |
| C | -1.373338 | -1.338368 | 4.591185 |
| C | -3.075399 | -2.720669 | 3.674920 |
| H | -2.458764 | -0.172013 | 6.904298 |
| H | -4.044899 | 0.581357 | 6.810564 |
| H | -2.846840 | 0.926920 | 5.566776 |
| H | -5.058501 | -1.661290 | 7.039962 |
| H | -3.490727 | -2.474099 | 6.995471 |
| H | -4.750839 | -2.926631 | 5.849189 |
| C | -3.181698 | 2.299448 | 2.144592 |
| C | -1.252039 | 2.392476 | 3.591533 |
| H | -2.226422 | 0.597467 | 3.049214 |
| C | -0.414906 | -2.020236 | 3.862318 |
| H | -1.040241 | -0.531559 | 5.223133 |
| C | -2.127082 | -3.411468 | 2.950163 |
| H | -4.109625 | -3.015442 | 3.575255 |
| C | -4.240380 | 1.523845 | 1.481365 |
| C | -3.137931 | 3.688822 | 2.063793 |
| C | -1.207717 | 3.781980 | 3.523806 |
| H | -0.518368 | 1.848409 | 4.162281 |
| C | -0.775062 | -3.089916 | 3.050674 |
| H | 0.618929 | -1.724497 | 3.948017 |
| H | -2.441335 | -4.208301 | 2.291553 |
| C | -3.991984 | 0.206793 | 1.018612 |
| C | -5.522421 | 2.011375 | 1.365705 |
| C | -2.173455 | 4.413708 | 2.747227 |
| H | -3.859739 | 4.214234 | 1.454940 |
| C | -0.149606 | 4.518090 | 4.326698 |
| C | 0.220858 | -3.916396 | 2.355494 |
| O | -2.701638 | -0.310197 | 1.120187 |
| C | -4.992687 | -0.603726 | 0.525377 |
| H | -5.761829 | 2.990897 | 1.752066 |
| C | -6.553023 | 1.262791 | 0.765456 |
| H | -2.196739 | 5.491172 | 2.671916 |
| C | 1.236045 | 3.960708 | 3.973872 |
| C | -0.150729 | 6.031488 | 4.086057 |
| C | -0.431970 | 4.276949 | 5.818021 |
| C | 1.302025 | -3.342137 | 1.653423 |
| C | 0.116132 | -5.287482 | 2.354050 |
| P | -1.896389 | -0.515375 | -0.265660 |
| C | -6.289950 | -0.060311 | 0.323023 |
| C | -4.687471 | -2.031408 | 0.281265 |
| C | -7.852512 | 1.790563 | 0.603587 |
| H | 1.999654 | 4.474927 | 4.554332 |
| H | 1.452132 | 4.082013 | 2.913285 |
| H | 1.310954 | 2.897824 | 4.180637 |
| H | 0.622043 | 6.497427 | 4.694197 |
| H | -1.103453 | 6.472235 | 4.371130 |
| H | 0.056950 | 6.279541 | 3.046411 |
| H | -0.383394 | 3.218323 | 6.054049 |
| H | -1.423593 | 4.641010 | 6.079722 |
| H | 0.300236 | 4.799011 | 6.430161 |
| O | 1.443559 | -1.951470 | 1.635947 |
| C | 2.212585 | -4.088149 | 0.942350 |
| H | -0.690048 | -5.759282 | 2.897488 |
| C | 1.025718 | -6.102952 | 1.654718 |
| O | -2.957131 | -1.322874 | -1.181652 |
| N | -0.668122 | -1.386395 | 0.151964 |
| N | -1.671120 | 0.871688 | -1.019639 |
| C | -7.316048 | -0.777352 | -0.327693 |
| C | -5.382985 | -3.065175 | 0.970794 |
| C | -3.632917 | -2.361859 | -0.538078 |
| H | -8.049825 | 2.792110 | 0.956339 |
| C | -8.834941 | 1.059190 | -0.002599 |
| P | 0.883246 | -1.232842 | 0.298900 |
| C | 3.225859 | -3.407231 | 0.105915 |
| C | 2.086020 | -5.507093 | 0.920671 |
| C | 0.880487 | -7.506948 | 1.637710 |
| S | -2.009318 | 1.207307 | -2.527286 |
| H | -0.455103 | 2.595824 | -0.573010 |
| C | -8.558016 | -0.227762 | -0.488726 |
| H | -7.102461 | -1.766521 | -0.703515 |
| C | -6.428929 | -2.814503 | 1.883997 |
| C | -4.968596 | -4.409416 | 0.769995 |
| C | -3.191020 | -3.689028 | -0.727420 |
| H | -9.823530 | 1.472869 | -0.128936 |
| O | 1.452172 | -2.166030 | -0.887050 |
| N | 1.541303 | 0.222946 | 0.295105 |
| C | 2.799145 | -2.524384 | -0.864987 |
| C | 4.610405 | -3.703370 | 0.220188 |
| C | 2.930968 | -6.346750 | 0.164364 |
| H | 0.076270 | -7.947362 | 2.209509 |
| C | 1.727573 | -8.293039 | 0.909430 |
| O | -1.500175 | 2.541433 | -2.837478 |
| O | -1.698575 | 0.151633 | -3.473838 |
| H | -9.333118 | -0.781536 | -0.995927 |
| H | -6.738365 | -1.797155 | 2.065784 |
| C | -7.049621 | -3.840273 | 2.543089 |
| C | -5.639297 | -5.444397 | 1.456734 |
| C | -3.879306 | -4.686880 | -0.078029 |
| C | -2.026423 | -3.990551 | -1.570147 |
| S | 2.271629 | 0.917858 | 1.513700 |
| C | 3.658798 | -2.051674 | -1.892552 |
| C | 5.492550 | -3.216353 | -0.778461 |
| C | 5.140672 | -4.437946 | 1.301331 |
| C | 2.755282 | -7.703572 | 0.159394 |
| H | 3.723662 | -5.909228 | -0.421455 |
| H | 1.607553 | -9.366193 | 0.898731 |
| H | -7.845472 | -3.628736 | 3.242003 |
| C | -6.659233 | -5.168954 | 2.322820 |
| H | -5.321553 | -6.463193 | 1.287735 |
| H | -3.576578 | -5.715493 | -0.212074 |
| C | -1.088623 | -4.930871 | -1.148781 |
| C | -1.843622 | -3.395597 | -2.813893 |
| O | 1.587211 | 0.786472 | 2.788780 |
| O | 2.651045 | 2.280821 | 1.122947 |
| C | 4.979808 | -2.442798 | -1.836344 |
| C | 3.153442 | -1.235491 | -3.007864 |
| C | 6.864949 | -3.536600 | -0.690855 |
| C | 6.479311 | -4.709707 | 1.368961 |
| H | 4.472857 | -4.773391 | 2.080611 |
| H | 3.410129 | -8.329464 | -0.428912 |
| H | -7.164064 | -5.966615 | 2.847182 |
| C | -0.035502 | -5.293551 | -1.962512 |
| H | -1.179186 | -5.378327 | -0.169303 |
| C | -0.784216 | -3.765969 | -3.622337 |
| H | -2.538432 | -2.652230 | -3.171309 |
| H | 5.659133 | -2.158178 | -2.625037 |
| C | 3.998919 | -0.369663 | -3.700232 |
| C | 1.829063 | -1.313685 | -3.442650 |
| H | 7.529700 | -3.172157 | -1.459879 |
| C | 7.346385 | -4.270215 | 0.356669 |
| H | 6.877962 | -5.261298 | 2.206631 |
| C | 0.130755 | -4.735782 | -3.228628 |
| H | 0.657534 | -6.037755 | -1.598902 |
| H | -0.694482 | -3.282359 | -4.580864 |
| C | 3.537614 | 0.391587 | -4.760430 |
| H | 5.031680 | -0.266339 | -3.399299 |
| C | 1.364764 | -0.515323 | -4.466604 |
| H | 1.139414 | -2.003692 | -2.988962 |
| H | 8.398423 | -4.501092 | 0.422534 |
| C | 1.235240 | -5.245574 | -4.141796 |
| C | 2.203748 | 0.360303 | -5.149600 |
| H | 4.242063 | 1.031251 | -5.268245 |
| H | 0.316352 | -0.576136 | -4.709850 |
| C | -6.064805 | 0.763042 | -3.174985 |
| C | 0.900195 | -6.698862 | -4.512740 |
| C | 1.360103 | -4.430345 | -5.432218 |
| C | 2.588111 | -5.202744 | -3.421590 |
| C | 1.626670 | 1.230332 | -6.251104 |
| C | -6.587353 | 1.890800 | -2.553848 |
| C | -4.687786 | 0.528204 | -3.165776 |
| H | 1.662146 | -7.103379 | -5.176001 |
| H | -0.061018 | -6.746600 | -5.020321 |
| H | 0.848528 | -7.324575 | -3.625255 |
| H | 2.182564 | -4.821760 | -6.028418 |
| H | 1.567749 | -3.385552 | -5.213436 |
| H | 0.454482 | -4.498478 | -6.030046 |
| H | 2.590334 | -5.839996 | -2.542422 |
| H | 2.817361 | -4.187302 | -3.111414 |
| H | 3.376695 | -5.545035 | -4.089315 |
| C | 0.932758 | 0.338641 | -7.290704 |
| C | 0.601133 | 2.184585 | -5.622009 |
| C | 2.692500 | 2.062476 | -6.969984 |
| C | -5.736852 | 2.763522 | -1.880316 |
| C | -3.818318 | 1.412441 | -2.525183 |
| H | 0.566247 | 0.943527 | -8.117673 |
| H | 0.087946 | -0.183628 | -6.853119 |
| H | 1.630184 | -0.398405 | -7.684755 |
| H | 0.124802 | 2.783656 | -6.395837 |
| H | 1.088021 | 2.854656 | -4.916623 |
| H | -0.168833 | 1.643759 | -5.078882 |
| H | 3.447371 | 1.423604 | -7.423464 |
| H | 3.172228 | 2.756056 | -6.283973 |
| H | 2.224759 | 2.645082 | -7.761175 |
| C | -4.369813 | 2.513449 | -1.866353 |
| C | 4.757623 | 0.137706 | 0.578581 |
| C | 3.856935 | 0.047217 | 1.641986 |
| C | 6.010971 | -0.459224 | 0.628359 |
| C | 4.234900 | -0.692209 | 2.763290 |
| C | 6.389423 | -1.154594 | 1.772525 |
| C | 5.492559 | -1.293003 | 2.824946 |
| H | -0.697269 | 7.465409 | 0.969747 |
| H | -2.080830 | 5.560906 | 0.178845 |
| H | -0.640994 | 5.894458 | -2.520088 |
| N | 0.710158 | 6.043155 | 0.223478 |
| H | 0.608027 | 5.521273 | 1.101202 |
| S | 2.215054 | 6.936904 | 0.343050 |
| O | 2.051255 | 7.811484 | 1.488296 |
| O | 2.453745 | 7.469616 | -0.980983 |
| C | 3.395506 | 5.683919 | 0.747032 |
| C | 3.606227 | 5.394391 | 2.096379 |
| C | 4.113179 | 5.064780 | -0.272873 |
| C | 4.520209 | 4.403690 | 2.430990 |
| H | 3.068987 | 5.945855 | 2.870130 |
| C | 5.046462 | 4.092389 | 0.066723 |
| H | 3.951483 | 5.343159 | -1.315869 |
| C | 5.216178 | 3.774274 | 1.407127 |
| H | 4.693413 | 4.111539 | 3.466759 |
| H | 5.621154 | 3.567442 | -0.695753 |
| N | 6.172692 | 2.710053 | 1.757696 |
| O | 6.947929 | 2.354885 | 0.897149 |
| O | 6.115978 | 2.251667 | 2.876368 |
| F | 3.444108 | -0.856144 | 3.801553 |
| F | 5.846416 | -1.977265 | 3.899669 |
| F | 7.593748 | -1.681669 | 1.858232 |
| F | 4.455145 | 0.824929 | -0.514344 |
| F | 6.852666 | -0.330899 | -0.380190 |
| F | -7.881548 | 2.137206 | -2.607028 |
| F | -6.228553 | 3.832620 | -1.273862 |
| F | -3.607235 | 3.373814 | -1.204457 |
| F | -4.267491 | -0.549068 | -3.790042 |
| F | -6.875706 | -0.075896 | -3.796937 |
| Charge: |