| Title: | Hydroamination_R_second_TS198 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490608 |
| Program: | GRRM 26 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_R_second_TS198 | |||
| C | -0.465054 | 4.221699 | 0.151242 |
| C | 0.441126 | 4.074494 | 1.334664 |
| C | -0.304122 | 3.706505 | 2.632891 |
| C | -1.312009 | 2.616776 | 2.309617 |
| H | 1.015191 | 5.000786 | 1.489788 |
| H | 0.430412 | 3.345044 | 3.363767 |
| H | -0.824639 | 1.765176 | 1.810810 |
| C | -1.114060 | 5.476402 | -0.182141 |
| C | -2.063867 | 5.531192 | -1.224452 |
| C | -0.847695 | 6.652103 | 0.544856 |
| C | -2.709885 | 6.721901 | -1.529430 |
| H | -2.345981 | 4.621081 | -1.758604 |
| C | -1.487154 | 7.843386 | 0.230737 |
| H | -0.134697 | 6.639022 | 1.370381 |
| C | -2.419553 | 7.880003 | -0.805766 |
| H | -3.449598 | 6.747129 | -2.334183 |
| H | -1.267690 | 8.746744 | 0.805064 |
| H | -2.928358 | 8.817095 | -1.048401 |
| C | -0.331027 | 3.153701 | -0.854816 |
| H | -1.079247 | 3.143452 | -1.654703 |
| H | -0.261418 | 2.160796 | -0.386808 |
| H | 3.158753 | 2.477051 | -6.538528 |
| C | 2.479975 | 1.777668 | -6.053194 |
| C | 3.230222 | 0.490109 | -5.699696 |
| H | 2.081333 | 2.248799 | -5.158837 |
| H | 1.661432 | 1.577591 | -6.740041 |
| C | 2.367832 | -0.480335 | -4.907914 |
| C | 3.650260 | -0.204735 | -7.003733 |
| C | 4.486889 | 0.858389 | -4.896157 |
| C | 2.719332 | 3.352275 | -2.341237 |
| C | 0.987774 | -0.356487 | -4.802043 |
| C | 2.958945 | -1.581801 | -4.294244 |
| H | 4.198435 | -1.119874 | -6.793332 |
| H | 4.286012 | 0.452607 | -7.593653 |
| H | 2.773436 | -0.461507 | -7.594204 |
| H | 4.998719 | 1.698534 | -5.361860 |
| H | 5.184095 | 0.026473 | -4.852222 |
| H | 4.226517 | 1.134801 | -3.877082 |
| C | 3.380173 | 3.469801 | -1.119235 |
| C | 2.113400 | 4.451219 | -2.923026 |
| H | 2.724345 | 2.405929 | -2.858311 |
| C | 0.222889 | -1.288989 | -4.124147 |
| H | 0.469669 | 0.474006 | -5.252398 |
| C | 2.206596 | -2.507480 | -3.604521 |
| H | 4.026575 | -1.730270 | -4.350516 |
| C | 4.290889 | 2.407262 | -0.671276 |
| C | 3.304816 | 4.690035 | -0.454615 |
| C | 2.103505 | 5.696943 | -2.299763 |
| H | 1.665932 | 4.330947 | -3.896811 |
| C | 0.820859 | -2.384130 | -3.509418 |
| H | -0.846164 | -1.153493 | -4.092618 |
| H | 2.705882 | -3.332252 | -3.119309 |
| C | 3.992927 | 1.028936 | -0.801356 |
| C | 5.560680 | 2.767613 | -0.282348 |
| C | 2.667269 | 5.775137 | -1.030209 |
| H | 3.763429 | 4.794894 | 0.517128 |
| C | 1.581032 | 6.911116 | -3.048584 |
| C | 0.066068 | -3.402657 | -2.768943 |
| O | 2.693469 | 0.635728 | -1.140607 |
| C | 4.968784 | 0.068495 | -0.653601 |
| H | 5.817708 | 3.814342 | -0.215694 |
| C | 6.554335 | 1.814088 | 0.001422 |
| H | 2.653660 | 6.704731 | -0.484787 |
| C | 1.383724 | 8.122910 | -2.134076 |
| C | 2.624458 | 7.269731 | -4.118771 |
| C | 0.243032 | 6.598028 | -3.730219 |
| C | -1.037446 | -3.063515 | -1.955846 |
| C | 0.452850 | -4.724446 | -2.779899 |
| P | 1.870962 | -0.149405 | 0.017349 |
| C | 6.261858 | 0.438824 | -0.184313 |
| C | 4.700902 | -1.345422 | -0.982869 |
| C | 7.844095 | 2.194845 | 0.430537 |
| H | 0.705616 | 7.885930 | -1.317679 |
| H | 0.954379 | 8.943071 | -2.705338 |
| H | 2.330868 | 8.467113 | -1.726590 |
| H | 2.293651 | 8.133353 | -4.691146 |
| H | 2.777447 | 6.438970 | -4.802870 |
| H | 3.578721 | 7.507249 | -3.653518 |
| H | -0.174174 | 7.506852 | -4.158197 |
| H | -0.466286 | 6.198809 | -3.009742 |
| H | 0.361443 | 5.879276 | -4.535396 |
| O | -1.485621 | -1.735090 | -1.889719 |
| C | -1.683196 | -3.971526 | -1.151545 |
| H | 1.276518 | -5.031877 | -3.406902 |
| C | -0.180757 | -5.699520 | -1.988779 |
| O | 2.875832 | -1.306870 | 0.537989 |
| N | 0.614798 | -0.684042 | -0.751559 |
| N | 1.630163 | 0.793706 | 1.283358 |
| C | 7.254583 | -0.509941 | 0.141245 |
| C | 5.510946 | -2.029122 | -1.933445 |
| C | 3.693437 | -2.020408 | -0.335198 |
| H | 8.056514 | 3.246375 | 0.553913 |
| C | 8.796408 | 1.252728 | 0.698728 |
| P | -0.927031 | -0.913459 | -0.618066 |
| C | -2.731398 | -3.491854 | -0.223316 |
| C | -1.262086 | -5.330484 | -1.146234 |
| C | 0.260031 | -7.040265 | -1.989782 |
| S | 1.940059 | 0.392027 | 2.795123 |
| H | 0.665451 | 3.330257 | -1.321287 |
| C | 8.489801 | -0.110463 | 0.572084 |
| H | 7.026053 | -1.561080 | 0.059431 |
| C | 6.448948 | -1.365731 | -2.751254 |
| C | 5.338672 | -3.428493 | -2.092142 |
| C | 3.574157 | -3.429788 | -0.415357 |
| H | 9.779583 | 1.548215 | 1.030574 |
| O | -1.161065 | -1.903598 | 0.634894 |
| N | -1.899305 | 0.347485 | -0.468505 |
| C | -2.416697 | -2.524907 | 0.711873 |
| C | -4.038940 | -4.045057 | -0.250560 |
| C | -1.842170 | -6.315836 | -0.321735 |
| H | 1.082205 | -7.310869 | -2.636291 |
| C | -0.334175 | -7.975678 | -1.191813 |
| O | 1.443862 | 1.438886 | 3.679284 |
| O | 1.586889 | -0.976328 | 3.123583 |
| H | 9.236314 | -0.847434 | 0.825477 |
| H | 6.570174 | -0.297819 | -2.652930 |
| C | 7.183671 | -2.056759 | -3.675951 |
| C | 6.119733 | -4.112437 | -3.047116 |
| C | 4.406032 | -4.101539 | -1.278802 |
| C | 2.670147 | -4.162350 | 0.481536 |
| S | -2.835855 | 0.947098 | -1.585178 |
| C | -3.300075 | -2.187942 | 1.766904 |
| C | -4.937562 | -3.716771 | 0.796195 |
| C | -4.486064 | -4.875988 | -1.299651 |
| C | -1.393939 | -7.607282 | -0.350543 |
| H | -2.654584 | -6.044850 | 0.334236 |
| H | 0.008309 | -8.999799 | -1.198840 |
| H | 7.890663 | -1.534457 | -4.303637 |
| C | 7.023243 | -3.442145 | -3.823254 |
| H | 5.982194 | -5.178242 | -3.158539 |
| H | 4.330122 | -5.176899 | -1.354500 |
| C | 1.347304 | -3.789472 | 0.659552 |
| C | 3.157427 | -5.240048 | 1.217222 |
| O | -2.220409 | 1.100425 | -2.893470 |
| O | -3.466254 | 2.154762 | -1.023334 |
| C | -4.520070 | -2.829846 | 1.804709 |
| C | -2.947670 | -1.225118 | 2.820739 |
| C | -6.231208 | -4.283514 | 0.788905 |
| C | -5.756841 | -5.380826 | -1.294049 |
| H | -3.812189 | -5.096422 | -2.113916 |
| H | -1.860011 | -8.354407 | 0.275217 |
| H | 7.613598 | -3.971090 | -4.556553 |
| C | 0.546192 | -4.445450 | 1.574041 |
| H | 0.941939 | -2.975322 | 0.082029 |
| C | 2.351678 | -5.887075 | 2.130463 |
| H | 4.187707 | -5.545278 | 1.100139 |
| H | -5.194441 | -2.640636 | 2.625936 |
| C | -3.940210 | -0.421030 | 3.380953 |
| C | -1.660130 | -1.119634 | 3.343339 |
| H | -6.904877 | -4.041008 | 1.597080 |
| C | -6.632033 | -5.095403 | -0.234134 |
| H | -6.095867 | -6.002549 | -2.108640 |
| C | 1.032962 | -5.491939 | 2.344864 |
| H | -0.468241 | -4.106473 | 1.689386 |
| H | 2.773146 | -6.701987 | 2.699997 |
| C | -3.668484 | 0.427288 | 4.436742 |
| H | -4.944536 | -0.459422 | 2.986142 |
| C | -1.396631 | -0.271048 | 4.401178 |
| H | -0.847847 | -1.711261 | 2.952859 |
| H | -7.627599 | -5.511597 | -0.242229 |
| C | 0.206188 | -6.176415 | 3.420232 |
| C | -2.392566 | 0.509120 | 4.986679 |
| H | -4.472550 | 1.024173 | 4.834871 |
| H | -0.381349 | -0.231670 | 4.761739 |
| C | 5.964583 | -0.372574 | 3.294834 |
| C | 0.144387 | -7.683670 | 3.136898 |
| C | 0.878488 | -5.924173 | 4.777664 |
| C | -1.226098 | -5.639503 | 3.490740 |
| C | -2.077265 | 1.348141 | 6.213434 |
| C | 6.508912 | 0.905604 | 3.265715 |
| C | 4.589377 | -0.556593 | 3.133061 |
| H | -0.485904 | -8.178184 | 3.873300 |
| H | 1.131149 | -8.136274 | 3.178202 |
| H | -0.270727 | -7.858900 | 2.146959 |
| H | 0.290924 | -6.370798 | 5.577504 |
| H | 0.958436 | -4.854714 | 4.958181 |
| H | 1.877836 | -6.349759 | 4.808190 |
| H | -1.747525 | -5.794646 | 2.549328 |
| H | -1.234659 | -4.579393 | 3.731870 |
| H | -1.772846 | -6.165927 | 4.271211 |
| C | -1.593248 | 0.397627 | 7.319413 |
| C | -0.978730 | 2.371948 | 5.897037 |
| C | -3.298552 | 2.117932 | 6.725240 |
| C | 5.687993 | 2.000514 | 3.009992 |
| C | 3.748388 | 0.535944 | 2.913642 |
| H | -1.422439 | 0.950419 | 8.241029 |
| H | -0.664985 | -0.087344 | 7.032271 |
| H | -2.338614 | -0.371764 | 7.512254 |
| H | -0.605009 | 2.805633 | 6.822838 |
| H | -1.392181 | 3.173181 | 5.289034 |
| H | -0.145653 | 1.924138 | 5.362445 |
| H | -4.090077 | 1.440615 | 7.039055 |
| H | -3.676134 | 2.787384 | 5.955188 |
| H | -3.010716 | 2.718931 | 7.585590 |
| C | 4.321545 | 1.808307 | 2.840040 |
| C | -5.005158 | -0.442301 | -0.630632 |
| C | -4.202037 | -0.223249 | -1.750073 |
| C | -6.148161 | -1.226874 | -0.690813 |
| C | -4.529648 | -0.879240 | -2.936589 |
| C | -6.479304 | -1.857209 | -1.887159 |
| C | -5.658542 | -1.699967 | -2.999136 |
| H | -1.807892 | 2.229358 | 3.213534 |
| H | -0.821687 | 4.591226 | 3.045097 |
| H | 1.154215 | 3.260291 | 1.130106 |
| N | -2.277043 | 3.188105 | 1.367826 |
| H | -2.668400 | 2.555099 | 0.649673 |
| S | -3.508234 | 4.123638 | 2.098308 |
| O | -3.228268 | 5.531323 | 1.868226 |
| O | -3.688494 | 3.656223 | 3.463653 |
| C | -4.930700 | 3.666437 | 1.135342 |
| C | -5.667866 | 2.556525 | 1.531275 |
| C | -5.230866 | 4.388840 | -0.016655 |
| C | -6.697945 | 2.108970 | 0.710809 |
| H | -5.411440 | 2.028555 | 2.451992 |
| C | -6.259427 | 3.945262 | -0.837765 |
| H | -4.645108 | 5.273800 | -0.271167 |
| C | -6.950003 | 2.794342 | -0.470510 |
| H | -7.275461 | 1.217610 | 0.957525 |
| H | -6.517781 | 4.459449 | -1.763879 |
| N | -7.975110 | 2.261562 | -1.387903 |
| O | -8.357120 | 2.983716 | -2.279906 |
| O | -8.358609 | 1.127807 | -1.194512 |
| F | -3.809947 | -0.763418 | -4.030031 |
| F | -5.962998 | -2.316541 | -4.127772 |
| F | -7.559937 | -2.603721 | -1.964619 |
| F | -4.691030 | 0.098872 | 0.532308 |
| F | -6.921439 | -1.360640 | 0.373342 |
| F | 7.799470 | 1.080727 | 3.473942 |
| F | 6.205251 | 3.217739 | 2.958197 |
| F | 3.585883 | 2.880741 | 2.595384 |
| F | 4.146535 | -1.791904 | 3.200115 |
| F | 6.751779 | -1.413396 | 3.511242 |
| Charge: |