| Title: | Hydroamination_S_initial_TS40_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490612 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_initial_TS40_0 | |||
| C | 0.720317 | 4.433780 | -0.898897 |
| C | -0.360955 | 5.276239 | -1.499037 |
| C | -1.071372 | 6.121604 | -0.450372 |
| C | 0.008416 | 6.917667 | 0.276052 |
| H | -1.040850 | 4.536309 | -1.965128 |
| H | -1.792500 | 6.806210 | -0.924083 |
| H | 0.383280 | 7.724301 | -0.372432 |
| C | 1.960339 | 4.186470 | -1.646460 |
| C | 2.707218 | 3.016685 | -1.404693 |
| C | 2.399169 | 5.070455 | -2.652974 |
| C | 3.822063 | 2.718617 | -2.182335 |
| H | 2.422904 | 2.321785 | -0.612363 |
| C | 3.518996 | 4.773854 | -3.417944 |
| H | 1.879156 | 6.011974 | -2.833874 |
| C | 4.222065 | 3.587247 | -3.194757 |
| H | 4.379050 | 1.799929 | -1.990510 |
| H | 3.841763 | 5.469275 | -4.197441 |
| H | 5.093967 | 3.343693 | -3.808708 |
| C | 0.289075 | 3.434293 | 0.111483 |
| H | 1.097567 | 3.081907 | 0.770257 |
| H | -0.572403 | 3.769747 | 0.707029 |
| H | -5.753009 | -0.262944 | 4.988516 |
| C | -5.009363 | -0.734878 | 4.348552 |
| C | -3.958580 | -1.453713 | 5.202938 |
| H | -5.519506 | -1.430273 | 3.689519 |
| H | -4.542948 | 0.034914 | 3.739417 |
| C | -2.925859 | -2.124841 | 4.309391 |
| C | -3.340178 | -0.429158 | 6.158708 |
| C | -4.642484 | -2.544842 | 6.041285 |
| C | -2.095737 | 1.613517 | 3.061580 |
| C | -1.560493 | -1.898536 | 4.433398 |
| C | -3.334176 | -3.054436 | 3.354613 |
| H | -2.629091 | -0.901172 | 6.832445 |
| H | -4.126091 | 0.020772 | 6.763059 |
| H | -2.841370 | 0.365663 | 5.609513 |
| H | -5.375697 | -2.100457 | 6.711516 |
| H | -3.905786 | -3.077507 | 6.639008 |
| H | -5.151167 | -3.264796 | 5.405596 |
| C | -2.983992 | 2.349541 | 2.277636 |
| C | -1.095642 | 2.237158 | 3.777965 |
| H | -2.188922 | 0.542983 | 3.134534 |
| C | -0.638023 | -2.590637 | 3.670532 |
| H | -1.180724 | -1.178847 | 5.139381 |
| C | -2.421417 | -3.747329 | 2.586076 |
| H | -4.384758 | -3.257964 | 3.207789 |
| C | -4.106449 | 1.704260 | 1.578828 |
| C | -2.813018 | 3.731008 | 2.232772 |
| C | -0.936164 | 3.620416 | 3.758279 |
| H | -0.427043 | 1.618292 | 4.351935 |
| C | -1.052950 | -3.539621 | 2.742267 |
| H | 0.410857 | -2.393194 | 3.820286 |
| H | -2.777078 | -4.451780 | 1.848033 |
| C | -3.979442 | 0.399313 | 1.040090 |
| C | -5.336819 | 2.315481 | 1.495763 |
| C | -1.810423 | 4.351394 | 2.960345 |
| H | -3.470172 | 4.333253 | 1.621633 |
| C | 0.114919 | 4.257504 | 4.651855 |
| C | -0.087996 | -4.326964 | 1.962188 |
| O | -2.736133 | -0.228682 | 1.113558 |
| C | -5.048210 | -0.283844 | 0.495516 |
| H | -5.484688 | 3.288177 | 1.940935 |
| C | -6.428247 | 1.705405 | 0.848774 |
| H | -1.734822 | 5.427579 | 2.905879 |
| C | 0.364155 | 5.735178 | 4.331352 |
| C | -0.399364 | 4.170669 | 6.098416 |
| C | 1.441291 | 3.488974 | 4.537907 |
| C | 1.031594 | -3.704472 | 1.370143 |
| C | -0.240606 | -5.678035 | 1.761729 |
| P | -1.945918 | -0.424888 | -0.281661 |
| C | -6.285438 | 0.394741 | 0.322188 |
| C | -4.879883 | -1.710961 | 0.136597 |
| C | -7.669597 | 2.364415 | 0.714648 |
| H | 0.722163 | 5.876567 | 3.312989 |
| H | 1.124462 | 6.131136 | 5.001334 |
| H | -0.536029 | 6.328421 | 4.474460 |
| H | 0.338849 | 4.578582 | 6.785442 |
| H | -0.595694 | 3.137987 | 6.373522 |
| H | -1.323934 | 4.734130 | 6.208502 |
| H | 2.254398 | 4.082477 | 4.953245 |
| H | 1.668782 | 3.232890 | 3.505022 |
| H | 1.400341 | 2.553955 | 5.088532 |
| O | 1.205426 | -2.330407 | 1.542153 |
| C | 1.952021 | -4.373369 | 0.598369 |
| H | -1.079479 | -6.192373 | 2.208523 |
| C | 0.668523 | -6.418586 | 0.980816 |
| O | -3.083845 | -1.033226 | -1.250329 |
| N | -0.822231 | -1.454465 | 0.071273 |
| N | -1.555575 | 0.971683 | -0.954186 |
| C | -7.365165 | -0.173353 | -0.386697 |
| C | -5.681356 | -2.738058 | 0.712449 |
| C | -3.852705 | -2.062996 | -0.706290 |
| H | -7.775529 | 3.354314 | 1.133524 |
| C | -8.708631 | 1.773022 | 0.052709 |
| P | 0.724512 | -1.410089 | 0.304445 |
| C | 3.023343 | -3.599773 | -0.070862 |
| C | 1.781220 | -5.770013 | 0.379077 |
| C | 0.477715 | -7.799314 | 0.758120 |
| S | -1.867554 | 1.393814 | -2.446419 |
| H | -0.074869 | 2.546179 | -0.449090 |
| C | -8.546705 | 0.502474 | -0.520341 |
| H | -7.241114 | -1.149159 | -0.831134 |
| C | -6.730790 | -2.480989 | 1.619579 |
| C | -5.378563 | -4.090005 | 0.392825 |
| C | -3.525495 | -3.399414 | -1.022577 |
| H | -9.651799 | 2.286701 | -0.051970 |
| O | 1.323575 | -2.185677 | -0.979684 |
| N | 1.437167 | -0.002115 | 0.573947 |
| C | 2.668669 | -2.552842 | -0.895809 |
| C | 4.398820 | -3.932800 | 0.069270 |
| C | 2.635520 | -6.529478 | -0.447676 |
| H | -0.366409 | -8.283780 | 1.227559 |
| C | 1.331337 | -8.509338 | -0.037960 |
| O | -1.192172 | 2.661990 | -2.727182 |
| O | -1.703704 | 0.344019 | -3.433365 |
| H | -9.362175 | 0.061521 | -1.072835 |
| H | -6.965950 | -1.460649 | 1.879058 |
| C | -7.452272 | -3.504409 | 2.171532 |
| C | -6.149669 | -5.119969 | 0.973431 |
| C | -4.303700 | -4.387553 | -0.468282 |
| C | -2.372481 | -3.690616 | -1.884175 |
| S | 2.090387 | 0.478989 | 1.927070 |
| C | 3.600494 | -1.905822 | -1.746101 |
| C | 5.351122 | -3.270144 | -0.749663 |
| C | 4.854208 | -4.875448 | 1.015008 |
| C | 2.414969 | -7.864433 | -0.650958 |
| H | 3.471456 | -6.045293 | -0.927305 |
| H | 1.174806 | -9.564619 | -0.205504 |
| H | -8.249176 | -3.287925 | 2.867619 |
| C | -7.164294 | -4.836705 | 1.843541 |
| H | -5.914803 | -6.143333 | 0.718457 |
| H | -4.090605 | -5.422907 | -0.692599 |
| C | -2.124833 | -2.953967 | -3.037936 |
| C | -1.493118 | -4.722678 | -1.564976 |
| O | 1.318722 | 0.193664 | 3.122470 |
| O | 2.533931 | 1.870476 | 1.761383 |
| C | 4.917855 | -2.291888 | -1.666706 |
| C | 3.124939 | -0.967248 | -2.777264 |
| C | 6.712794 | -3.625283 | -0.637053 |
| C | 6.183270 | -5.184217 | 1.110029 |
| H | 4.135788 | -5.346134 | 1.669063 |
| H | 3.077161 | -8.429121 | -1.290622 |
| H | -7.745397 | -5.632127 | 2.285931 |
| C | -1.038253 | -3.242365 | -3.840905 |
| H | -2.783652 | -2.152886 | -3.330572 |
| C | -0.419568 | -5.013715 | -2.381936 |
| H | -1.640769 | -5.295535 | -0.660441 |
| H | 5.652267 | -1.824221 | -2.305841 |
| C | 2.149652 | -0.007964 | -2.521231 |
| C | 3.594301 | -1.085123 | -4.083550 |
| H | 7.429596 | -3.124334 | -1.270554 |
| C | 7.118774 | -4.568127 | 0.265139 |
| H | 6.520750 | -5.901608 | 1.842340 |
| C | -0.167828 | -4.282836 | -3.541443 |
| H | -0.890938 | -2.626802 | -4.711853 |
| H | 0.227310 | -5.832123 | -2.101617 |
| C | 1.628216 | 0.762616 | -3.541317 |
| H | 1.783749 | 0.145775 | -1.520440 |
| C | 3.075762 | -0.301136 | -5.097934 |
| H | 4.342919 | -1.828438 | -4.318555 |
| H | 8.162344 | -4.829509 | 0.348415 |
| C | 0.977021 | -4.677439 | -4.461348 |
| C | 2.064960 | 0.624696 | -4.855370 |
| H | 0.842109 | 1.455547 | -3.293420 |
| H | 3.457834 | -0.447527 | -6.095841 |
| C | -5.951072 | 1.504917 | -3.058366 |
| C | 0.619384 | -6.023467 | -5.110313 |
| C | 1.218587 | -3.645145 | -5.566490 |
| C | 2.276234 | -4.825391 | -3.661855 |
| C | 1.379395 | 1.394990 | -5.969665 |
| C | -6.321663 | 2.650189 | -2.364167 |
| C | -4.614298 | 1.099863 | -3.088262 |
| H | 1.413464 | -6.340585 | -5.783528 |
| H | -0.303089 | -5.934336 | -5.680209 |
| H | 0.480133 | -6.792365 | -4.354312 |
| H | 2.088125 | -3.937309 | -6.153135 |
| H | 1.408676 | -2.663378 | -5.139164 |
| H | 0.367687 | -3.583851 | -6.240661 |
| H | 2.205817 | -5.629399 | -2.935508 |
| H | 2.494081 | -3.901289 | -3.134530 |
| H | 3.105379 | -5.047379 | -4.331602 |
| C | 0.086413 | 0.636244 | -6.304415 |
| C | 1.028636 | 2.819643 | -5.519753 |
| C | 2.251371 | 1.493272 | -7.227487 |
| C | -5.361276 | 3.368372 | -1.656704 |
| C | -3.634144 | 1.828895 | -2.412913 |
| H | -0.471843 | 1.165555 | -7.074252 |
| H | -0.537535 | 0.541007 | -5.418390 |
| H | 0.319369 | -0.362006 | -6.670671 |
| H | 0.630308 | 3.381468 | -6.362680 |
| H | 1.916087 | 3.331207 | -5.151211 |
| H | 0.276811 | 2.816765 | -4.735963 |
| H | 2.394770 | 0.520225 | -7.689871 |
| H | 3.224220 | 1.919078 | -6.989827 |
| H | 1.766648 | 2.135433 | -7.959926 |
| C | -4.036168 | 2.951464 | -1.686969 |
| C | 4.661500 | -0.208312 | 1.125862 |
| C | 3.642277 | -0.459420 | 2.046075 |
| C | 5.879385 | -0.875051 | 1.173529 |
| C | 3.873302 | -1.424736 | 3.028313 |
| C | 6.106762 | -1.803556 | 2.184642 |
| C | 5.095668 | -2.095667 | 3.092641 |
| H | -0.349413 | 7.369873 | 1.215379 |
| H | -1.643512 | 5.494804 | 0.250006 |
| H | 0.020541 | 5.919861 | -2.303482 |
| N | 1.143957 | 6.008965 | 0.532064 |
| H | 1.000803 | 5.467402 | 1.390751 |
| S | 2.641855 | 6.866634 | 0.695145 |
| O | 2.617003 | 7.495594 | 2.000275 |
| O | 2.773777 | 7.645251 | -0.521155 |
| C | 3.843316 | 5.567150 | 0.703426 |
| C | 3.840692 | 4.641051 | 1.743428 |
| C | 4.806462 | 5.558616 | -0.303940 |
| C | 4.808807 | 3.643801 | 1.756384 |
| H | 3.094148 | 4.671836 | 2.539862 |
| C | 5.779646 | 4.567568 | -0.284516 |
| H | 4.778771 | 6.307318 | -1.097105 |
| C | 5.755077 | 3.628520 | 0.741327 |
| H | 4.814266 | 2.878367 | 2.529952 |
| H | 6.544064 | 4.505897 | -1.059143 |
| N | 6.775526 | 2.563550 | 0.746763 |
| O | 7.463502 | 2.445585 | -0.240047 |
| O | 6.858499 | 1.882709 | 1.745745 |
| F | 2.971624 | -1.748614 | 3.929107 |
| F | 5.305338 | -2.997438 | 4.037013 |
| F | 7.274444 | -2.405710 | 2.281473 |
| F | 4.506512 | 0.692637 | 0.162663 |
| F | 6.822484 | -0.608012 | 0.291634 |
| F | -7.574905 | 3.058740 | -2.379874 |
| F | -5.707919 | 4.451105 | -0.978485 |
| F | -3.160495 | 3.672212 | -0.998498 |
| F | -4.340480 | 0.017441 | -3.780430 |
| F | -6.866909 | 0.813176 | -3.714182 |
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