| Title: | Hydroamination_R_initial_TS60_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490548 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_R_initial_TS60_0 | |||
| C | 1.012285 | 3.755316 | -1.176127 |
| C | 1.418327 | 2.643549 | -2.087058 |
| C | 2.726083 | 2.935579 | -2.820032 |
| C | 3.829491 | 3.106010 | -1.774390 |
| H | 0.578061 | 2.516573 | -2.793509 |
| H | 2.964802 | 2.102932 | -3.500938 |
| H | 4.239919 | 2.129798 | -1.474860 |
| C | 0.783576 | 5.103522 | -1.705260 |
| C | 0.839832 | 6.226190 | -0.859030 |
| C | 0.435798 | 5.291521 | -3.056134 |
| C | 0.590523 | 7.499072 | -1.355852 |
| H | 1.140510 | 6.110023 | 0.183351 |
| C | 0.159221 | 6.563276 | -3.541651 |
| H | 0.314306 | 4.433000 | -3.716300 |
| C | 0.246204 | 7.670112 | -2.696704 |
| H | 0.667734 | 8.363458 | -0.691557 |
| H | -0.133739 | 6.689615 | -4.587041 |
| H | 0.039948 | 8.671613 | -3.085019 |
| C | 0.427644 | 3.411046 | 0.128269 |
| H | 0.315758 | 4.260765 | 0.814925 |
| H | 0.923495 | 2.562326 | 0.615429 |
| H | -5.290128 | 0.828357 | 5.600776 |
| C | -4.692885 | 0.251464 | 4.896979 |
| C | -3.593922 | -0.512776 | 5.645843 |
| H | -5.355062 | -0.426845 | 4.367621 |
| H | -4.256265 | 0.937167 | 4.175849 |
| C | -2.757680 | -1.328942 | 4.671494 |
| C | -2.763438 | 0.502432 | 6.436374 |
| C | -4.240079 | -1.489578 | 6.641034 |
| C | -1.739246 | 1.973948 | 3.100351 |
| C | -1.370685 | -1.252088 | 4.614985 |
| C | -3.379826 | -2.247229 | 3.828028 |
| H | -2.010530 | 0.005654 | 7.043610 |
| H | -3.416765 | 1.059547 | 7.105487 |
| H | -2.278339 | 1.212640 | 5.771351 |
| H | -4.836329 | -0.944363 | 7.369908 |
| H | -3.472742 | -2.049452 | 7.171656 |
| H | -4.886453 | -2.197936 | 6.129288 |
| C | -2.622019 | 2.780186 | 2.381333 |
| C | -0.604492 | 2.503133 | 3.675519 |
| H | -1.942900 | 0.924618 | 3.231682 |
| C | -0.629071 | -2.078716 | 3.789903 |
| H | -0.834151 | -0.547965 | 5.229202 |
| C | -2.649461 | -3.078514 | 3.004882 |
| H | -4.456088 | -2.335006 | 3.817386 |
| C | -3.864276 | 2.225038 | 1.823697 |
| C | -2.312545 | 4.132233 | 2.261754 |
| C | -0.302709 | 3.859806 | 3.585474 |
| H | 0.055316 | 1.831480 | 4.200774 |
| C | -1.257213 | -3.025446 | 2.988223 |
| H | 0.445900 | -1.993765 | 3.794161 |
| H | -3.167643 | -3.774536 | 2.361018 |
| C | -3.903577 | 0.899256 | 1.326923 |
| C | -5.042946 | 2.935925 | 1.835023 |
| C | -1.178937 | 4.659077 | 2.858386 |
| H | -2.954684 | 4.781799 | 1.685751 |
| C | 0.923982 | 4.387567 | 4.308226 |
| C | -0.500384 | -3.993738 | 2.183081 |
| O | -2.717236 | 0.163053 | 1.295773 |
| C | -5.068790 | 0.292809 | 0.908977 |
| H | -5.061706 | 3.934389 | 2.245518 |
| C | -6.242222 | 2.395783 | 1.331671 |
| H | -0.991319 | 5.715783 | 2.747690 |
| C | 1.116985 | 5.896305 | 4.135048 |
| C | 0.755456 | 4.090304 | 5.807070 |
| C | 2.180355 | 3.683650 | 3.774018 |
| C | 0.615392 | -3.602768 | 1.412247 |
| C | -0.865613 | -5.319112 | 2.145656 |
| P | -2.094770 | -0.090568 | -0.169431 |
| C | -6.262246 | 1.062064 | 0.844042 |
| C | -5.040839 | -1.154104 | 0.594689 |
| C | -7.437711 | 3.147270 | 1.308724 |
| H | 1.302249 | 6.146179 | 3.093232 |
| H | 1.986552 | 6.214538 | 4.706219 |
| H | 0.254307 | 6.450551 | 4.498687 |
| H | 1.585139 | 4.513856 | 6.369258 |
| H | 0.728965 | 3.020788 | 5.992948 |
| H | -0.170041 | 4.526780 | 6.178319 |
| H | 3.021571 | 3.886774 | 4.435034 |
| H | 2.420399 | 4.070537 | 2.786944 |
| H | 2.046475 | 2.607947 | 3.697485 |
| O | 1.018657 | -2.263843 | 1.430668 |
| C | 1.319470 | -4.475007 | 0.614345 |
| H | -1.704576 | -5.655695 | 2.737651 |
| C | -0.182647 | -6.257756 | 1.349162 |
| O | -3.340150 | -0.695325 | -1.001306 |
| N | -0.978060 | -1.151477 | 0.095201 |
| N | -1.736008 | 1.278940 | -0.905554 |
| C | -7.456236 | 0.559468 | 0.284698 |
| C | -5.853346 | -2.082994 | 1.305596 |
| C | -4.134025 | -1.626017 | -0.326743 |
| H | -7.419299 | 4.155264 | 1.695714 |
| C | -8.587855 | 2.619924 | 0.792840 |
| P | 0.559580 | -1.379215 | 0.157625 |
| C | 2.401536 | -3.956546 | -0.252696 |
| C | 0.920537 | -5.841116 | 0.556845 |
| C | -0.596822 | -7.606276 | 1.296128 |
| S | -2.178218 | 1.706665 | -2.367396 |
| H | -0.589334 | 3.043420 | -0.145340 |
| C | -8.591339 | 1.321781 | 0.259578 |
| H | -7.458897 | -0.437757 | -0.128929 |
| C | -6.758225 | -1.698114 | 2.317625 |
| C | -5.710761 | -3.467175 | 1.018014 |
| C | -3.955894 | -2.999390 | -0.600819 |
| H | -9.495315 | 3.203516 | 0.773903 |
| O | 0.848570 | -2.353839 | -1.092065 |
| N | 1.563530 | -0.125438 | 0.167208 |
| C | 2.109016 | -2.948156 | -1.146749 |
| C | 3.711357 | -4.507290 | -0.232555 |
| C | 1.535856 | -6.789733 | -0.287295 |
| H | -1.430461 | -7.912306 | 1.911631 |
| C | 0.031495 | -8.503727 | 0.480199 |
| O | -1.548052 | 2.988032 | -2.686956 |
| O | -2.048400 | 0.656199 | -3.363684 |
| H | -9.497136 | 0.929667 | -0.176950 |
| H | -6.859174 | -0.653051 | 2.565072 |
| C | -7.502330 | -2.629254 | 2.989166 |
| C | -6.503439 | -4.400091 | 1.721003 |
| C | -4.761415 | -3.890728 | 0.068262 |
| C | -2.932238 | -3.461784 | -1.548295 |
| S | 2.469570 | 0.306492 | 1.380154 |
| C | 3.013667 | -2.535394 | -2.157101 |
| C | 4.635776 | -4.101298 | -1.230443 |
| C | 4.133619 | -5.420560 | 0.756714 |
| C | 1.101479 | -8.086511 | -0.324474 |
| H | 2.357907 | -6.483555 | -0.914956 |
| H | -0.294161 | -9.532555 | 0.442554 |
| H | -8.186712 | -2.315831 | 3.763703 |
| C | -7.382621 | -3.992678 | 2.683869 |
| H | -6.393218 | -5.448825 | 1.485296 |
| H | -4.664127 | -4.948484 | -0.130152 |
| C | -2.732314 | -2.847989 | -2.780087 |
| C | -2.154801 | -4.575807 | -1.238230 |
| O | 1.815642 | 0.321421 | 2.675088 |
| O | 3.173633 | 1.551732 | 1.018818 |
| C | 4.247930 | -3.146687 | -2.189680 |
| C | 2.621811 | -1.553210 | -3.179843 |
| C | 5.924271 | -4.679494 | -1.241753 |
| C | 5.396045 | -5.945788 | 0.728754 |
| H | 3.444543 | -5.695207 | 1.541083 |
| H | 1.582190 | -8.797283 | -0.980387 |
| H | -7.982295 | -4.713454 | 3.219502 |
| C | -1.817983 | -3.361149 | -3.682559 |
| H | -3.303548 | -1.976217 | -3.055798 |
| C | -1.246562 | -5.080408 | -2.145376 |
| H | -2.257310 | -5.050029 | -0.272684 |
| H | 4.947458 | -2.902492 | -2.974782 |
| C | 3.572112 | -0.729161 | -3.778410 |
| C | 1.305243 | -1.449912 | -3.631282 |
| H | 6.617642 | -4.377738 | -2.012746 |
| C | 6.293378 | -5.586820 | -0.289024 |
| H | 5.711488 | -6.637642 | 1.494566 |
| C | -1.070642 | -4.498398 | -3.399228 |
| H | -1.711592 | -2.854053 | -4.627253 |
| H | -0.678444 | -5.955441 | -1.866118 |
| C | 3.227953 | 0.131102 | -4.807056 |
| H | 4.596400 | -0.749495 | -3.436842 |
| C | 0.962010 | -0.559520 | -4.626940 |
| H | 0.532475 | -2.076451 | -3.220130 |
| H | 7.282021 | -6.018926 | -0.301099 |
| C | -0.143309 | -5.152848 | -4.412308 |
| C | 1.915378 | 0.234989 | -5.257776 |
| H | 4.012828 | 0.717160 | -5.260208 |
| H | -0.077786 | -0.494266 | -4.905282 |
| C | -6.284439 | 1.768165 | -2.712241 |
| C | -0.735622 | -6.524366 | -4.772660 |
| C | 0.001355 | -4.335773 | -5.699474 |
| C | 1.254504 | -5.343817 | -3.811273 |
| C | 1.486762 | 1.142130 | -6.398480 |
| C | -6.612756 | 2.948885 | -2.056391 |
| C | -4.952360 | 1.360702 | -2.800161 |
| H | -0.109471 | -7.022881 | -5.509908 |
| H | -1.733403 | -6.405868 | -5.189939 |
| H | -0.806731 | -7.161501 | -3.894900 |
| H | 0.684897 | -4.846162 | -6.375760 |
| H | 0.407243 | -3.348761 | -5.491516 |
| H | -0.954137 | -4.231655 | -6.207784 |
| H | 1.222489 | -5.976517 | -2.929517 |
| H | 1.680148 | -4.384437 | -3.530436 |
| H | 1.913134 | -5.811647 | -4.540856 |
| C | 0.808577 | 0.282992 | -7.476287 |
| C | 0.491444 | 2.186658 | -5.872751 |
| C | 2.664450 | 1.877097 | -7.045961 |
| C | -5.614613 | 3.698326 | -1.440083 |
| C | -3.936711 | 2.118360 | -2.214269 |
| H | 0.565136 | 0.893073 | -8.343628 |
| H | -0.110342 | -0.157739 | -7.102686 |
| H | 1.471657 | -0.519126 | -7.794450 |
| H | 0.045453 | 2.726087 | -6.706094 |
| H | 1.009905 | 2.903449 | -5.240295 |
| H | -0.305592 | 1.729967 | -5.291292 |
| H | 3.381786 | 1.173039 | -7.461513 |
| H | 3.171241 | 2.521664 | -6.331033 |
| H | 2.298225 | 2.502175 | -7.857712 |
| C | -4.290974 | 3.278205 | -1.518793 |
| C | 4.762389 | -0.917459 | 0.420794 |
| C | 3.815590 | -0.902673 | 1.448985 |
| C | 5.863365 | -1.765315 | 0.459697 |
| C | 3.973442 | -1.801637 | 2.506191 |
| C | 6.025229 | -2.632389 | 1.537239 |
| C | 5.068284 | -2.667245 | 2.544844 |
| H | 4.649390 | 3.729607 | -2.163129 |
| H | 2.639090 | 3.855222 | -3.421313 |
| H | 1.489842 | 1.703502 | -1.513311 |
| N | 3.241355 | 3.732607 | -0.584322 |
| H | 3.085272 | 3.022559 | 0.155852 |
| S | 3.972103 | 5.090444 | 0.061706 |
| O | 3.160972 | 5.459136 | 1.207681 |
| O | 4.228051 | 6.014947 | -1.025575 |
| C | 5.542853 | 4.489331 | 0.667577 |
| C | 6.714213 | 4.979142 | 0.095142 |
| C | 5.557176 | 3.539709 | 1.691725 |
| C | 7.941314 | 4.506951 | 0.555100 |
| H | 6.659381 | 5.724959 | -0.701106 |
| C | 6.781671 | 3.060511 | 2.143210 |
| H | 4.627827 | 3.151809 | 2.116278 |
| C | 7.949018 | 3.554593 | 1.567582 |
| H | 8.884028 | 4.864056 | 0.139387 |
| H | 6.841412 | 2.311599 | 2.933491 |
| N | 9.250045 | 3.041218 | 2.048596 |
| O | 9.227574 | 2.192845 | 2.910918 |
| O | 10.249457 | 3.503015 | 1.546666 |
| F | 3.122738 | -1.874690 | 3.504204 |
| F | 5.212920 | -3.505150 | 3.555969 |
| F | 7.082400 | -3.414297 | 1.602748 |
| F | 4.650874 | -0.119490 | -0.628280 |
| F | 6.763104 | -1.735494 | -0.508031 |
| F | -7.865246 | 3.358590 | -2.019970 |
| F | -5.923478 | 4.817797 | -0.807147 |
| F | -3.383511 | 4.019472 | -0.911165 |
| F | -4.713981 | 0.247614 | -3.457774 |
| F | -7.237162 | 1.047133 | -3.279703 |
| Charge: |