| Title: | Hydroamination_R_second_TS70 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490600 |
| Program: | GRRM 26 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_R_second_TS70 | |||
| C | 0.450993 | 4.144628 | -1.016285 |
| C | 0.961953 | 3.175836 | -2.011175 |
| C | 2.140617 | 3.640896 | -2.847893 |
| C | 3.352741 | 3.840737 | -1.926300 |
| H | 0.057746 | 3.024871 | -2.643557 |
| H | 2.365775 | 2.872835 | -3.603611 |
| H | 3.909543 | 2.895980 | -1.823087 |
| C | 0.092640 | 5.521609 | -1.389669 |
| C | 0.982529 | 6.494800 | -1.871397 |
| C | -1.276175 | 5.837828 | -1.283172 |
| C | 0.512234 | 7.750071 | -2.242561 |
| H | 2.055876 | 6.307841 | -1.887248 |
| C | -1.740929 | 7.082485 | -1.694909 |
| H | -1.983414 | 5.082170 | -0.936790 |
| C | -0.849364 | 8.043452 | -2.169227 |
| H | 1.222853 | 8.507734 | -2.582527 |
| H | -2.810128 | 7.301720 | -1.634818 |
| H | -1.214274 | 9.029004 | -2.471712 |
| C | -0.100185 | 3.612841 | 0.233993 |
| H | -0.484987 | 4.384382 | 0.913201 |
| H | 0.645827 | 2.981368 | 0.742943 |
| H | -5.364655 | -0.235616 | 5.541738 |
| C | -4.668982 | -0.672902 | 4.827790 |
| C | -3.447194 | -1.236452 | 5.563696 |
| H | -5.191572 | -1.449475 | 4.277579 |
| H | -4.366620 | 0.100047 | 4.126535 |
| C | -2.474221 | -1.860772 | 4.574563 |
| C | -2.819432 | -0.102826 | 6.379891 |
| C | -3.900014 | -2.338209 | 6.534836 |
| C | -2.096404 | 1.724461 | 3.104596 |
| C | -1.126568 | -1.523865 | 4.523621 |
| C | -2.913408 | -2.863388 | 3.712068 |
| H | -1.986819 | -0.464834 | 6.978220 |
| H | -3.564541 | 0.307858 | 7.058964 |
| H | -2.474882 | 0.700349 | 5.733211 |
| H | -4.585673 | -1.929313 | 7.274253 |
| H | -3.041483 | -2.758257 | 7.054673 |
| H | -4.405011 | -3.142181 | 6.005673 |
| C | -3.149736 | 2.331596 | 2.420549 |
| C | -1.089425 | 2.479148 | 3.668201 |
| H | -2.064668 | 0.654017 | 3.219775 |
| C | -0.243067 | -2.182371 | 3.687135 |
| H | -0.730362 | -0.742354 | 5.150701 |
| C | -2.040799 | -3.526146 | 2.874579 |
| H | -3.954200 | -3.151317 | 3.696373 |
| C | -4.259714 | 1.543650 | 1.865067 |
| C | -3.141020 | 3.720776 | 2.321957 |
| C | -1.090650 | 3.870292 | 3.599045 |
| H | -0.289604 | 1.957646 | 4.169611 |
| C | -0.682974 | -3.213153 | 2.863642 |
| H | 0.796935 | -1.897466 | 3.699139 |
| H | -2.420338 | -4.293048 | 2.214673 |
| C | -4.045062 | 0.245173 | 1.342400 |
| C | -5.553991 | 2.014272 | 1.884871 |
| C | -2.135462 | 4.471803 | 2.904917 |
| H | -3.923208 | 4.226890 | 1.776767 |
| C | -0.001056 | 4.649048 | 4.314097 |
| C | 0.240144 | -3.996013 | 2.030842 |
| O | -2.744629 | -0.265958 | 1.317915 |
| C | -5.071340 | -0.552634 | 0.883559 |
| H | -5.765795 | 2.978990 | 2.320945 |
| C | -6.626255 | 1.272180 | 1.354254 |
| H | -2.184279 | 5.545357 | 2.811111 |
| C | 1.379315 | 4.245658 | 3.774328 |
| C | -0.148992 | 6.164628 | 4.155422 |
| C | -0.089087 | 4.310004 | 5.811352 |
| C | 1.259415 | -3.372120 | 1.280215 |
| C | 0.130950 | -5.363809 | 1.936318 |
| P | -2.063058 | -0.333442 | -0.141014 |
| C | -6.388118 | -0.022471 | 0.821894 |
| C | -4.764249 | -1.952613 | 0.512985 |
| C | -7.942517 | 1.784007 | 1.338005 |
| H | 1.481106 | 3.167655 | 3.677039 |
| H | 2.147050 | 4.609616 | 4.456067 |
| H | 1.549053 | 4.694956 | 2.797978 |
| H | 0.658220 | 6.661899 | 4.688628 |
| H | -1.092219 | 6.514608 | 4.569698 |
| H | -0.080648 | 6.457198 | 3.110203 |
| H | 0.624658 | 4.907693 | 6.374454 |
| H | 0.129882 | 3.260969 | 5.986984 |
| H | -1.087745 | 4.520465 | 6.189709 |
| O | 1.406336 | -1.983726 | 1.354998 |
| C | 2.108351 | -4.059695 | 0.444761 |
| H | -0.627163 | -5.877573 | 2.509780 |
| C | 0.975897 | -6.122412 | 1.103507 |
| O | -3.171221 | -1.100368 | -1.032978 |
| N | -0.785675 | -1.202698 | 0.089945 |
| N | -1.943939 | 1.123849 | -0.788085 |
| C | -7.459087 | -0.721668 | 0.225874 |
| C | -5.386509 | -3.048811 | 1.174810 |
| C | -3.779224 | -2.199329 | -0.416028 |
| H | -8.119864 | 2.762196 | 1.759746 |
| C | -8.966112 | 1.067743 | 0.784715 |
| P | 0.770650 | -1.149953 | 0.126318 |
| C | 3.061018 | -3.304486 | -0.400528 |
| C | 1.975881 | -5.472846 | 0.330704 |
| C | 0.824825 | -7.521675 | 0.993416 |
| S | -2.429158 | 1.560574 | -2.232925 |
| H | -0.906185 | 2.894496 | -0.054671 |
| C | -8.717677 | -0.187133 | 0.207241 |
| H | -7.268269 | -1.685833 | -0.220717 |
| C | -6.354079 | -2.887334 | 2.189146 |
| C | -4.977473 | -4.366021 | 0.834239 |
| C | -3.339524 | -3.499831 | -0.743585 |
| H | -9.967665 | 1.469100 | 0.770434 |
| O | 1.216275 | -2.000509 | -1.166666 |
| N | 1.518276 | 0.268820 | 0.183839 |
| C | 2.568937 | -2.337807 | -1.252240 |
| C | 4.454444 | -3.582776 | -0.397100 |
| C | 2.756149 | -6.251716 | -0.549759 |
| H | 0.068042 | -8.005649 | 1.593812 |
| C | 1.607597 | -8.249318 | 0.142549 |
| O | -2.044064 | 2.957319 | -2.446260 |
| O | -2.085598 | 0.624391 | -3.289812 |
| H | -9.528276 | -0.727223 | -0.257485 |
| H | -6.657148 | -1.892406 | 2.475403 |
| C | -6.906546 | -3.971578 | 2.814220 |
| C | -5.577389 | -5.462760 | 1.490132 |
| C | -3.960860 | -4.557035 | -0.120677 |
| C | -2.247415 | -3.723394 | -1.700664 |
| S | 2.318685 | 0.815739 | 1.424396 |
| C | 3.367394 | -1.716198 | -2.245760 |
| C | 5.275398 | -2.958194 | -1.372292 |
| C | 5.054581 | -4.431061 | 0.557264 |
| C | 2.575340 | -7.604707 | -0.641341 |
| H | 3.502720 | -5.768795 | -1.160613 |
| H | 1.482621 | -9.318806 | 0.061842 |
| H | -7.642597 | -3.828702 | 3.591574 |
| C | -6.522989 | -5.272488 | 2.457428 |
| H | -5.265127 | -6.459834 | 1.214763 |
| H | -3.659878 | -5.566573 | -0.361297 |
| C | -2.174169 | -3.042624 | -2.910882 |
| C | -1.273392 | -4.681700 | -1.428003 |
| O | 1.707658 | 0.598652 | 2.721546 |
| O | 2.691246 | 2.213738 | 1.142792 |
| C | 4.699138 | -2.066444 | -2.296537 |
| C | 2.782039 | -0.798107 | -3.235336 |
| C | 6.654516 | -3.261112 | -1.397991 |
| C | 6.397740 | -4.686174 | 0.517445 |
| H | 4.436802 | -4.871111 | 1.325432 |
| H | 3.179095 | -8.184420 | -1.323875 |
| H | -6.973892 | -6.116829 | 2.957192 |
| C | -1.188793 | -3.348910 | -3.832366 |
| H | -2.900122 | -2.283604 | -3.154413 |
| C | -0.293998 | -4.978676 | -2.352640 |
| H | -1.278630 | -5.197197 | -0.478371 |
| H | 5.332456 | -1.659757 | -3.070417 |
| C | 3.548265 | 0.205463 | -3.824306 |
| C | 1.462193 | -0.934693 | -3.668297 |
| H | 7.271289 | -2.794178 | -2.151540 |
| C | 7.201848 | -4.111844 | -0.479168 |
| H | 6.848465 | -5.329011 | 1.257752 |
| C | -0.240733 | -4.335848 | -3.587806 |
| H | -1.186394 | -2.803148 | -4.761413 |
| H | 0.429636 | -5.740525 | -2.103091 |
| C | 3.025873 | 1.016975 | -4.817245 |
| H | 4.567511 | 0.365726 | -3.504764 |
| C | 0.934379 | -0.092264 | -4.623764 |
| H | 0.832549 | -1.712738 | -3.272882 |
| H | 8.257908 | -4.331484 | -0.500790 |
| C | 0.782710 | -4.774886 | -4.624248 |
| C | 1.703471 | 0.893956 | -5.234804 |
| H | 3.678830 | 1.749168 | -5.267459 |
| H | -0.104238 | -0.216825 | -4.884198 |
| C | -6.459892 | 0.834898 | -2.700124 |
| C | 0.447154 | -6.218375 | -5.031049 |
| C | 0.766034 | -3.901369 | -5.882062 |
| C | 2.196892 | -4.728231 | -4.032958 |
| C | 1.077079 | 1.753964 | -6.318844 |
| C | -7.032024 | 1.896674 | -2.009403 |
| C | -5.071617 | 0.704830 | -2.765662 |
| H | 1.147373 | -6.568952 | -5.786584 |
| H | -0.559017 | -6.269879 | -5.441799 |
| H | 0.500872 | -6.887051 | -4.175788 |
| H | 1.527882 | -4.253059 | -6.575513 |
| H | 0.983849 | -2.864073 | -5.639301 |
| H | -0.195213 | -3.958173 | -6.387014 |
| H | 2.287668 | -5.382534 | -3.171257 |
| H | 2.444702 | -3.716613 | -3.723760 |
| H | 2.922782 | -5.047140 | -4.778779 |
| C | 0.578164 | 0.829098 | -7.439814 |
| C | -0.110477 | 2.534026 | -5.733890 |
| C | 2.064216 | 2.752988 | -6.930023 |
| C | -6.216080 | 2.805007 | -1.341306 |
| C | -4.238610 | 1.622761 | -2.122110 |
| H | 0.193810 | 1.418833 | -8.269294 |
| H | -0.218092 | 0.182350 | -7.084868 |
| H | 1.391041 | 0.205792 | -7.807588 |
| H | -0.675479 | 3.001592 | -6.537710 |
| H | 0.238640 | 3.317768 | -5.065362 |
| H | -0.780870 | 1.889255 | -5.171905 |
| H | 2.900108 | 2.238400 | -7.398700 |
| H | 2.445368 | 3.443585 | -6.181059 |
| H | 1.558036 | 3.337305 | -7.695459 |
| C | -4.834317 | 2.658504 | -1.397474 |
| C | 4.805713 | 0.205464 | 0.365850 |
| C | 3.908863 | -0.049583 | 1.405967 |
| C | 6.060671 | -0.388371 | 0.321423 |
| C | 4.296925 | -0.948823 | 2.401652 |
| C | 6.443266 | -1.265519 | 1.333872 |
| C | 5.553153 | -1.557860 | 2.360823 |
| H | 4.031241 | 4.605480 | -2.332209 |
| H | 1.896627 | 4.572963 | -3.383353 |
| H | 1.162331 | 2.204103 | -1.524786 |
| N | 2.876187 | 4.274140 | -0.611774 |
| H | 2.709750 | 3.467640 | 0.018871 |
| S | 3.757072 | 5.410538 | 0.251860 |
| O | 2.881735 | 5.900655 | 1.295592 |
| O | 4.375353 | 6.305766 | -0.712694 |
| C | 5.019197 | 4.392697 | 1.005861 |
| C | 6.114027 | 3.988191 | 0.241202 |
| C | 4.792032 | 3.897075 | 2.287190 |
| C | 6.983578 | 3.032887 | 0.756526 |
| H | 6.277973 | 4.408874 | -0.753695 |
| C | 5.664872 | 2.949249 | 2.810346 |
| H | 3.918665 | 4.223719 | 2.852818 |
| C | 6.731940 | 2.524494 | 2.028046 |
| H | 7.838447 | 2.668934 | 0.186221 |
| H | 5.510582 | 2.519144 | 3.800330 |
| N | 7.614880 | 1.465848 | 2.553699 |
| O | 7.345721 | 1.000885 | 3.638962 |
| O | 8.538444 | 1.111433 | 1.854982 |
| F | 3.515985 | -1.263766 | 3.409559 |
| F | 5.907700 | -2.399052 | 3.313164 |
| F | 7.638784 | -1.809400 | 1.321322 |
| F | 4.495731 | 1.036178 | -0.618059 |
| F | 6.898294 | -0.095425 | -0.658962 |
| F | -8.341320 | 2.045489 | -1.991132 |
| F | -6.753363 | 3.814782 | -0.677195 |
| F | -4.109261 | 3.545263 | -0.737206 |
| F | -4.604308 | -0.308042 | -3.459977 |
| F | -7.236506 | -0.037114 | -3.320411 |
| Charge: |