| Title: | Hydroamination_S_second_TS5 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490659 |
| Program: | GRRM 26 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_second_TS5 | |||
| C | 0.373933 | 4.451253 | -1.191312 |
| C | -0.784014 | 5.219895 | -1.756901 |
| C | -1.430111 | 6.104355 | -0.700075 |
| C | -0.302218 | 6.926760 | -0.087556 |
| H | -1.468314 | 4.434520 | -2.130149 |
| H | -2.187271 | 6.768223 | -1.146055 |
| H | 0.041184 | 7.692294 | -0.801964 |
| C | 1.553220 | 4.211611 | -2.041858 |
| C | 2.300514 | 3.029980 | -1.890658 |
| C | 1.928094 | 5.123655 | -3.048021 |
| C | 3.370000 | 2.758105 | -2.740084 |
| H | 2.059300 | 2.310364 | -1.107579 |
| C | 3.009728 | 4.860362 | -3.877251 |
| H | 1.398835 | 6.069242 | -3.168891 |
| C | 3.726208 | 3.668667 | -3.731296 |
| H | 3.926166 | 1.827402 | -2.616745 |
| H | 3.292795 | 5.585452 | -4.644574 |
| H | 4.567736 | 3.452125 | -4.395823 |
| C | 0.045634 | 3.452536 | -0.138686 |
| H | 0.915182 | 3.163128 | 0.471372 |
| H | -0.791014 | 3.767628 | 0.503043 |
| H | -5.565186 | -0.275080 | 5.214295 |
| C | -4.815789 | -0.728631 | 4.567858 |
| C | -3.657603 | -1.277247 | 5.410141 |
| H | -5.293553 | -1.518357 | 3.996429 |
| H | -4.458598 | 0.027891 | 3.874070 |
| C | -2.609373 | -1.918619 | 4.512582 |
| C | -3.096174 | -0.129164 | 6.254230 |
| C | -4.189127 | -2.360310 | 6.362043 |
| C | -2.140218 | 1.653536 | 3.001922 |
| C | -1.263817 | -1.572726 | 4.554250 |
| C | -2.977329 | -2.944120 | 3.643603 |
| H | -2.311097 | -0.479834 | 6.919846 |
| H | -3.891908 | 0.289799 | 6.867837 |
| H | -2.704423 | 0.664899 | 5.623296 |
| H | -4.930816 | -1.937537 | 7.036881 |
| H | -3.375710 | -2.771598 | 6.956128 |
| H | -4.652284 | -3.173168 | 5.808912 |
| C | -3.090806 | 2.297648 | 2.210405 |
| C | -1.149699 | 2.365725 | 3.642437 |
| H | -2.176223 | 0.586070 | 3.138284 |
| C | -0.317100 | -2.242403 | 3.800056 |
| H | -0.919623 | -0.774873 | 5.191489 |
| C | -2.040632 | -3.619068 | 2.888699 |
| H | -4.012528 | -3.240072 | 3.557671 |
| C | -4.184408 | 1.542829 | 1.580424 |
| C | -3.002414 | 3.681613 | 2.090475 |
| C | -1.063732 | 3.751476 | 3.539595 |
| H | -0.431228 | 1.814683 | 4.225465 |
| C | -0.688242 | -3.294490 | 2.969772 |
| H | 0.717320 | -1.948276 | 3.880926 |
| H | -2.365093 | -4.403865 | 2.220718 |
| C | -3.970768 | 0.223146 | 1.109215 |
| C | -5.459204 | 2.054509 | 1.503630 |
| C | -2.008801 | 4.392254 | 2.745413 |
| H | -3.714518 | 4.213951 | 1.476181 |
| C | 0.002127 | 4.481856 | 4.337914 |
| C | 0.302112 | -4.080678 | 2.221130 |
| O | -2.681080 | -0.301788 | 1.174518 |
| C | -4.998000 | -0.571185 | 0.643074 |
| H | -5.668330 | 3.037925 | 1.897984 |
| C | -6.518408 | 1.324568 | 0.930528 |
| H | -1.996177 | 5.466963 | 2.636515 |
| C | 1.374303 | 3.848653 | 4.071140 |
| C | 0.075571 | 5.979067 | 4.018337 |
| C | -0.345056 | 4.334115 | 5.828125 |
| C | 1.353562 | -3.448575 | 1.523977 |
| C | 0.229474 | -5.451702 | 2.153070 |
| P | -1.917112 | -0.521295 | -0.232111 |
| C | -6.289792 | -0.001360 | 0.476831 |
| C | -4.724940 | -2.000932 | 0.371094 |
| C | -7.811543 | 1.876373 | 0.803393 |
| H | 2.144400 | 4.396687 | 4.610928 |
| H | 1.611925 | 3.846594 | 3.008718 |
| H | 1.409145 | 2.813417 | 4.394847 |
| H | 0.855853 | 6.442239 | 4.619170 |
| H | -0.860790 | 6.477556 | 4.259063 |
| H | 0.313004 | 6.160978 | 2.971144 |
| H | -0.369581 | 3.287159 | 6.115540 |
| H | -1.321198 | 4.768391 | 6.035550 |
| H | 0.396558 | 4.842036 | 6.440892 |
| O | 1.450885 | -2.056373 | 1.567413 |
| C | 2.274533 | -4.132031 | 0.765071 |
| H | -0.554749 | -5.970862 | 2.685338 |
| C | 1.148852 | -6.207071 | 1.399742 |
| O | -3.029809 | -1.283063 | -1.119803 |
| N | -0.702197 | -1.426611 | 0.153640 |
| N | -1.662043 | 0.854340 | -1.002186 |
| C | -7.343661 | -0.694164 | -0.155541 |
| C | -5.420681 | -3.042730 | 1.048459 |
| C | -3.696059 | -2.328936 | -0.480080 |
| H | -7.982171 | 2.879123 | 1.166744 |
| C | -8.821388 | 1.166940 | 0.216204 |
| P | 0.850926 | -1.284489 | 0.280366 |
| C | 3.250570 | -3.367794 | -0.044785 |
| C | 2.185279 | -5.550953 | 0.681917 |
| C | 1.039402 | -7.611896 | 1.316328 |
| S | -2.067008 | 1.180835 | -2.495762 |
| H | -0.310093 | 2.535575 | -0.651817 |
| C | -8.578538 | -0.120627 | -0.285572 |
| H | -7.157041 | -1.683692 | -0.544276 |
| C | -6.453588 | -2.803057 | 1.978966 |
| C | -5.021446 | -4.386222 | 0.810986 |
| C | -3.270010 | -3.654992 | -0.711392 |
| H | -9.804906 | 1.599458 | 0.116103 |
| O | 1.406206 | -2.160773 | -0.960181 |
| N | 1.503174 | 0.174301 | 0.358815 |
| C | 2.773899 | -2.438986 | -0.946141 |
| C | 4.650371 | -3.603255 | 0.031199 |
| C | 3.045537 | -6.331691 | -0.118489 |
| H | 0.253229 | -8.100175 | 1.874154 |
| C | 1.898436 | -8.340597 | 0.543440 |
| O | -1.488767 | 2.472754 | -2.868057 |
| O | -1.880647 | 0.092661 | -3.436516 |
| H | -9.374226 | -0.656551 | -0.779862 |
| H | -6.756966 | -1.787667 | 2.180716 |
| C | -7.072287 | -3.837300 | 2.627044 |
| C | -5.688953 | -5.429056 | 1.488916 |
| C | -3.952675 | -4.658607 | -0.065287 |
| C | -2.122722 | -3.928241 | -1.586386 |
| S | 2.248521 | 0.822880 | 1.591602 |
| C | 3.601738 | -1.838177 | -1.928284 |
| C | 5.499846 | -2.986597 | -0.924823 |
| C | 5.227481 | -4.400062 | 1.042129 |
| C | 2.904641 | -7.690958 | -0.185643 |
| H | 3.822222 | -5.845461 | -0.687144 |
| H | 1.804888 | -9.414735 | 0.482740 |
| H | -7.858125 | -3.634038 | 3.339556 |
| C | -6.692745 | -5.163649 | 2.376961 |
| H | -5.382461 | -6.446800 | 1.294670 |
| H | -3.664946 | -5.687699 | -0.225894 |
| C | -1.947380 | -3.258166 | -2.792987 |
| C | -1.180177 | -4.890630 | -1.229843 |
| O | 1.582441 | 0.643725 | 2.869263 |
| O | 2.622472 | 2.199966 | 1.241380 |
| C | 4.943120 | -2.143792 | -1.907263 |
| C | 3.007723 | -1.027006 | -3.004673 |
| C | 6.886488 | -3.247262 | -0.872701 |
| C | 6.577916 | -4.613968 | 1.077149 |
| H | 4.584808 | -4.833416 | 1.793641 |
| H | 3.570438 | -8.271954 | -0.806747 |
| H | -7.194319 | -5.968063 | 2.894117 |
| C | -0.879965 | -3.557141 | -3.618216 |
| H | -2.650090 | -2.505468 | -3.111660 |
| C | -0.126538 | -5.193019 | -2.067749 |
| H | -1.264886 | -5.401967 | -0.281372 |
| H | 5.602835 | -1.709621 | -2.643866 |
| C | 3.434985 | -1.197526 | -4.320056 |
| C | 1.971144 | -0.126866 | -2.772564 |
| H | 7.525610 | -2.785563 | -1.610588 |
| C | 7.412791 | -4.048222 | 0.101525 |
| H | 7.010235 | -5.217342 | 1.860668 |
| C | 0.042203 | -4.542553 | -3.288587 |
| H | -0.791885 | -2.997954 | -4.534217 |
| H | 0.569044 | -5.958742 | -1.756665 |
| C | 2.827355 | -0.516771 | -5.360026 |
| H | 4.226092 | -1.900225 | -4.540434 |
| C | 1.360303 | 0.538051 | -3.816144 |
| H | 1.631710 | 0.072086 | -1.771227 |
| H | 8.474890 | -4.235113 | 0.138800 |
| C | 1.152458 | -4.971868 | -4.234945 |
| C | 1.763704 | 0.352057 | -5.134899 |
| H | 3.185910 | -0.698210 | -6.360973 |
| H | 0.536072 | 1.189785 | -3.579800 |
| C | -6.169446 | 0.990986 | -2.930094 |
| C | 1.289403 | -4.033674 | -5.437345 |
| C | 2.498239 | -5.004114 | -3.502131 |
| C | 0.815649 | -6.381511 | -4.745857 |
| C | 0.993713 | 1.025064 | -6.256479 |
| C | -6.587857 | 2.151181 | -2.290169 |
| C | -4.811071 | 0.669528 | -2.990348 |
| H | 2.134298 | -4.346895 | -6.048560 |
| H | 1.464688 | -3.011807 | -5.109842 |
| H | 0.398996 | -4.061820 | -6.060789 |
| H | 3.296937 | -5.258389 | -4.196923 |
| H | 2.497957 | -5.741607 | -2.705132 |
| H | 2.710459 | -4.030197 | -3.070922 |
| H | -0.140269 | -6.376056 | -5.265355 |
| H | 0.751442 | -7.087305 | -3.921401 |
| H | 1.583267 | -6.725731 | -5.436235 |
| C | -0.309808 | 0.234814 | -6.444456 |
| C | 0.660237 | 2.477451 | -5.886867 |
| C | 1.774176 | 1.034060 | -7.575961 |
| C | -5.650859 | 2.969830 | -1.665242 |
| C | -3.855970 | 1.500270 | -2.401605 |
| H | -0.927449 | 0.704043 | -7.207876 |
| H | -0.869687 | 0.195278 | -5.512792 |
| H | -0.089757 | -0.784585 | -6.756637 |
| H | 0.199692 | 2.975869 | -6.737883 |
| H | 1.565363 | 3.019033 | -5.617002 |
| H | -0.035038 | 2.527243 | -5.053849 |
| H | 1.916397 | 0.027087 | -7.959876 |
| H | 2.746593 | 1.505085 | -7.446763 |
| H | 1.219772 | 1.595835 | -8.324904 |
| C | -4.303252 | 2.636562 | -1.724936 |
| C | 4.755062 | 0.133358 | 0.631172 |
| C | 3.844624 | -0.034906 | 1.676222 |
| C | 6.028536 | -0.419942 | 0.670955 |
| C | 4.232898 | -0.816188 | 2.764941 |
| C | 6.416943 | -1.153907 | 1.787383 |
| C | 5.510244 | -1.375550 | 2.816785 |
| H | -0.590385 | 7.435366 | 0.846093 |
| H | -1.943116 | 5.503326 | 0.066620 |
| H | -0.483560 | 5.826505 | -2.622678 |
| N | 0.836359 | 6.011964 | 0.143167 |
| H | 0.726201 | 5.496991 | 1.023729 |
| S | 2.339422 | 6.895806 | 0.246319 |
| O | 2.180701 | 7.818139 | 1.354202 |
| O | 2.602272 | 7.371557 | -1.094964 |
| C | 3.489411 | 5.635785 | 0.712774 |
| C | 3.630631 | 5.353693 | 2.072460 |
| C | 4.244240 | 4.997181 | -0.268100 |
| C | 4.515610 | 4.355862 | 2.458687 |
| H | 3.060691 | 5.914277 | 2.815955 |
| C | 5.151008 | 4.018703 | 0.124549 |
| H | 4.131584 | 5.266549 | -1.320472 |
| C | 5.255262 | 3.713014 | 1.475095 |
| H | 4.634373 | 4.069161 | 3.503547 |
| H | 5.757387 | 3.482041 | -0.604713 |
| N | 6.193946 | 2.654168 | 1.884558 |
| O | 7.031585 | 2.313947 | 1.078354 |
| O | 6.063076 | 2.187423 | 2.993454 |
| F | 3.434576 | -1.058563 | 3.781674 |
| F | 5.872460 | -2.099590 | 3.862008 |
| F | 7.638067 | -1.641283 | 1.866976 |
| F | 4.443376 | 0.860049 | -0.434778 |
| F | 6.878051 | -0.212141 | -0.317268 |
| F | -7.864750 | 2.479021 | -2.279088 |
| F | -6.043090 | 4.066303 | -1.035431 |
| F | -3.452409 | 3.451634 | -1.114902 |
| F | -4.493678 | -0.434385 | -3.627759 |
| F | -7.061782 | 0.204229 | -3.506429 |
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