| Title: | Hydroamination_S_initial_TS133_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490624 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_initial_TS133_0 | |||
| C | -0.759396 | 4.214045 | -1.653443 |
| C | -2.217814 | 4.556460 | -1.832061 |
| C | -2.553598 | 5.913006 | -1.217759 |
| C | -1.487114 | 6.878864 | -1.705893 |
| H | -2.773674 | 3.748931 | -1.332907 |
| H | -3.560366 | 6.244149 | -1.517865 |
| H | -1.548526 | 7.022253 | -2.796138 |
| C | 0.093521 | 3.942755 | -2.826736 |
| C | 1.263625 | 3.181416 | -2.690522 |
| C | -0.215699 | 4.480805 | -4.092712 |
| C | 2.111178 | 2.981103 | -3.777564 |
| H | 1.545817 | 2.746256 | -1.732109 |
| C | 0.637381 | 4.292776 | -5.171140 |
| H | -1.131817 | 5.055454 | -4.246853 |
| C | 1.808483 | 3.544527 | -5.013616 |
| H | 3.013035 | 2.379426 | -3.640866 |
| H | 0.383896 | 4.719191 | -6.145259 |
| H | 2.482172 | 3.399703 | -5.862655 |
| C | -0.433408 | 3.605258 | -0.339766 |
| H | 0.632073 | 3.638163 | -0.077997 |
| H | -1.049512 | 4.030577 | 0.468293 |
| H | -5.458465 | -0.228406 | 5.264921 |
| C | -4.618395 | -0.612917 | 4.689179 |
| C | -3.376584 | -0.725411 | 5.582321 |
| H | -4.898403 | -1.580107 | 4.282953 |
| H | -4.431482 | 0.064967 | 3.860564 |
| C | -2.204266 | -1.277247 | 4.784253 |
| C | -3.093776 | 0.653589 | 6.184459 |
| C | -3.663456 | -1.700209 | 6.735547 |
| C | -2.707168 | 1.990857 | 2.672172 |
| C | -0.979108 | -0.629242 | 4.676905 |
| C | -2.321050 | -2.523118 | 4.171295 |
| H | -2.238493 | 0.619858 | 6.855320 |
| H | -3.958135 | 0.980094 | 6.760207 |
| H | -2.914278 | 1.388693 | 5.404956 |
| H | -4.484962 | -1.329350 | 7.345325 |
| H | -2.783928 | -1.804648 | 7.367502 |
| H | -3.932593 | -2.684046 | 6.360831 |
| C | -3.735605 | 2.127531 | 1.740070 |
| C | -2.207322 | 3.093680 | 3.335344 |
| H | -2.323986 | 1.014024 | 2.916914 |
| C | 0.103235 | -1.217258 | 4.044596 |
| H | -0.836954 | 0.349088 | 5.106713 |
| C | -1.248033 | -3.119523 | 3.544543 |
| H | -3.259951 | -3.056192 | 4.195160 |
| C | -4.484556 | 0.965088 | 1.240168 |
| C | -4.137661 | 3.422231 | 1.413600 |
| C | -2.707245 | 4.375428 | 3.115125 |
| H | -1.433311 | 2.934427 | 4.070247 |
| C | -0.005165 | -2.490772 | 3.497935 |
| H | 1.042919 | -0.688352 | 4.005743 |
| H | -1.376830 | -4.086883 | 3.081202 |
| C | -3.902530 | -0.315394 | 1.073956 |
| C | -5.846165 | 1.075111 | 1.049879 |
| C | -3.638763 | 4.519296 | 2.092334 |
| H | -4.869749 | 3.578074 | 0.635225 |
| C | -2.312127 | 5.510188 | 4.045068 |
| C | 1.143576 | -3.211858 | 2.932739 |
| O | -2.524677 | -0.478920 | 1.256937 |
| C | -4.658946 | -1.428133 | 0.766498 |
| H | -6.334604 | 2.021444 | 1.226909 |
| C | -6.641308 | -0.010667 | 0.642959 |
| H | -4.021766 | 5.494053 | 1.835662 |
| C | -0.789813 | 5.686682 | 4.079052 |
| C | -2.922002 | 6.852293 | 3.632216 |
| C | -2.827965 | 5.146587 | 5.447113 |
| C | 2.067686 | -2.588605 | 2.067709 |
| C | 1.336500 | -4.544802 | 3.214199 |
| P | -1.696344 | -0.720600 | -0.111591 |
| C | -6.041757 | -1.285418 | 0.477835 |
| C | -4.007609 | -2.755649 | 0.777662 |
| C | -8.026346 | 0.130291 | 0.405080 |
| H | -0.514231 | 6.372621 | 4.877755 |
| H | -0.469680 | 6.115132 | 3.133444 |
| H | -0.274927 | 4.744398 | 4.243198 |
| H | -2.610587 | 7.620364 | 4.337078 |
| H | -4.008835 | 6.813693 | 3.638397 |
| H | -2.569515 | 7.141793 | 2.644699 |
| H | -2.348515 | 4.245291 | 5.818806 |
| H | -3.902426 | 4.975810 | 5.422686 |
| H | -2.623482 | 5.956490 | 6.144115 |
| O | 1.923537 | -1.231638 | 1.765871 |
| C | 3.099831 | -3.267837 | 1.462763 |
| H | 0.658952 | -5.047982 | 3.889101 |
| C | 2.387235 | -5.284823 | 2.640520 |
| O | -2.528374 | -1.894297 | -0.851756 |
| N | -0.302044 | -1.237110 | 0.364818 |
| N | -1.830599 | 0.566608 | -1.048652 |
| C | -6.833511 | -2.354420 | 0.006718 |
| C | -4.440821 | -3.789401 | 1.652377 |
| C | -2.904989 | -2.953732 | -0.020556 |
| H | -8.478818 | 1.100067 | 0.550607 |
| C | -8.773945 | -0.931937 | -0.018226 |
| P | 1.222974 | -0.913385 | 0.344136 |
| C | 3.919923 | -2.570071 | 0.447926 |
| C | 3.280039 | -4.653003 | 1.734268 |
| C | 2.548435 | -6.659650 | 2.917613 |
| S | -2.217962 | 0.564447 | -2.585207 |
| H | -0.721340 | 2.534503 | -0.447851 |
| C | -8.167427 | -2.178820 | -0.237522 |
| H | -6.368197 | -3.313091 | -0.165066 |
| C | -5.522839 | -3.643286 | 2.545895 |
| C | -3.719290 | -5.012462 | 1.653525 |
| C | -2.150022 | -4.146398 | -0.001731 |
| H | -9.830374 | -0.815912 | -0.205336 |
| O | 1.880344 | -2.003786 | -0.655049 |
| N | 1.697115 | 0.558913 | -0.033680 |
| C | 3.281339 | -2.013322 | -0.640988 |
| C | 5.336660 | -2.511159 | 0.536112 |
| C | 4.272911 | -5.438519 | 1.111665 |
| H | 1.869686 | -7.126335 | 3.617034 |
| C | 3.531585 | -7.388499 | 2.310905 |
| O | -2.108811 | 1.926658 | -3.097949 |
| O | -1.585458 | -0.487891 | -3.361009 |
| H | -8.762733 | -3.000328 | -0.605668 |
| H | -6.066410 | -2.711453 | 2.567969 |
| C | -5.886117 | -4.663763 | 3.381410 |
| C | -4.129446 | -6.049378 | 2.519556 |
| C | -2.593322 | -5.157576 | 0.822294 |
| C | -0.938542 | -4.327260 | -0.810769 |
| S | 2.435730 | 1.648194 | 0.813778 |
| C | 3.997176 | -1.525456 | -1.763143 |
| C | 6.067646 | -1.998896 | -0.567148 |
| C | 6.039124 | -2.911356 | 1.692547 |
| C | 4.394409 | -6.771645 | 1.393249 |
| H | 4.941415 | -4.977120 | 0.402102 |
| H | 3.646132 | -8.440640 | 2.525674 |
| H | -6.714048 | -4.534621 | 4.062950 |
| C | -5.189630 | -5.881235 | 3.364448 |
| H | -3.579314 | -6.979278 | 2.505558 |
| H | -2.059523 | -6.096716 | 0.841929 |
| C | -0.834927 | -3.868645 | -2.119877 |
| C | 0.137233 | -5.041248 | -0.282882 |
| O | 1.807526 | 1.960425 | 2.092173 |
| O | 2.688666 | 2.798675 | -0.062570 |
| C | 5.372626 | -1.547107 | -1.705136 |
| C | 3.296828 | -1.152336 | -3.003839 |
| C | 7.477872 | -1.973575 | -0.498539 |
| C | 7.404794 | -2.851915 | 1.735128 |
| H | 5.479977 | -3.261163 | 2.547271 |
| H | 5.158464 | -7.358759 | 0.905148 |
| H | -5.494006 | -6.677631 | 4.027257 |
| C | 0.267827 | -4.186029 | -2.892356 |
| H | -1.626232 | -3.284960 | -2.561340 |
| C | 1.226642 | -5.361057 | -1.063857 |
| H | 0.122377 | -5.350524 | 0.752518 |
| H | 5.945684 | -1.184445 | -2.545671 |
| C | 2.120306 | -0.408402 | -3.012759 |
| C | 3.780622 | -1.618915 | -4.224452 |
| H | 8.029031 | -1.599148 | -1.348400 |
| C | 8.131876 | -2.396548 | 0.624344 |
| H | 7.932370 | -3.151985 | 2.627594 |
| C | 1.298840 | -4.977197 | -2.401424 |
| H | 0.292195 | -3.810022 | -3.901319 |
| H | 2.024433 | -5.936965 | -0.617868 |
| C | 1.418046 | -0.216755 | -4.185357 |
| H | 1.739774 | 0.025368 | -2.103569 |
| C | 3.073589 | -1.417634 | -5.396932 |
| H | 4.697301 | -2.190943 | -4.256227 |
| H | 9.209549 | -2.366977 | 0.671753 |
| C | 2.438135 | -5.489278 | -3.268182 |
| C | 1.854446 | -0.748661 | -5.396325 |
| H | 0.486036 | 0.320391 | -4.127160 |
| H | 3.480232 | -1.823661 | -6.309859 |
| C | -5.902708 | -1.219445 | -3.141600 |
| C | 2.338167 | -7.022006 | -3.328216 |
| C | 2.373436 | -4.949010 | -4.698548 |
| C | 3.786435 | -5.090758 | -2.657223 |
| C | 0.958852 | -0.648286 | -6.618911 |
| C | -6.785698 | -0.211039 | -2.775484 |
| C | -4.523798 | -1.008899 | -3.075352 |
| H | 3.129173 | -7.425240 | -3.957588 |
| H | 1.378563 | -7.320630 | -3.745038 |
| H | 2.430579 | -7.460442 | -2.338087 |
| H | 3.219282 | -5.328531 | -5.269581 |
| H | 2.417659 | -3.863383 | -4.703794 |
| H | 1.461463 | -5.272933 | -5.194928 |
| H | 3.924510 | -5.546710 | -1.681220 |
| H | 3.840681 | -4.012191 | -2.542249 |
| H | 4.601375 | -5.415262 | -3.302022 |
| C | 1.640779 | -1.151471 | -7.895514 |
| C | -0.283060 | -1.510256 | -6.346407 |
| C | 0.529858 | 0.806651 | -6.847486 |
| C | -6.287874 | 0.994754 | -2.292354 |
| C | -4.005925 | 0.205685 | -2.616206 |
| H | 0.965158 | -1.031017 | -8.740097 |
| H | 1.890242 | -2.206915 | -7.818324 |
| H | 2.547107 | -0.586347 | -8.103732 |
| H | -0.988419 | -1.424208 | -7.170983 |
| H | -0.776068 | -1.202624 | -5.427512 |
| H | 0.002409 | -2.555958 | -6.248125 |
| H | 1.403639 | 1.438273 | -6.994003 |
| H | -0.038470 | 1.187447 | -6.004059 |
| H | -0.095271 | 0.872660 | -7.736088 |
| C | -4.912977 | 1.188414 | -2.215711 |
| C | 5.091111 | 1.139307 | 0.194256 |
| C | 4.101270 | 1.044300 | 1.178934 |
| C | 6.425993 | 0.883732 | 0.489734 |
| C | 4.471523 | 0.602582 | 2.451911 |
| C | 6.783144 | 0.482417 | 1.772418 |
| C | 5.803244 | 0.315583 | 2.743761 |
| H | -1.551707 | 7.874442 | -1.238343 |
| H | -2.526635 | 5.865210 | -0.117283 |
| H | -2.513723 | 4.518190 | -2.887637 |
| N | -0.181615 | 6.234290 | -1.417160 |
| H | 0.477572 | 6.343367 | -2.192008 |
| S | 0.550197 | 6.978950 | -0.014371 |
| O | -0.422846 | 6.817530 | 1.046691 |
| O | 0.968629 | 8.295461 | -0.456012 |
| C | 2.004104 | 6.030066 | 0.333268 |
| C | 2.096734 | 5.405632 | 1.573812 |
| C | 3.077515 | 6.076764 | -0.560008 |
| C | 3.299853 | 4.809103 | 1.937818 |
| H | 1.239665 | 5.368444 | 2.247363 |
| C | 4.265982 | 5.452724 | -0.208631 |
| H | 2.999781 | 6.604172 | -1.513972 |
| C | 4.353844 | 4.842336 | 1.038436 |
| H | 3.401545 | 4.283567 | 2.886785 |
| H | 5.121193 | 5.433134 | -0.883837 |
| N | 5.604551 | 4.143974 | 1.390281 |
| O | 6.475594 | 4.101517 | 0.550138 |
| O | 5.677383 | 3.645945 | 2.491675 |
| F | 3.602710 | 0.465200 | 3.429262 |
| F | 6.144905 | -0.084243 | 3.956851 |
| F | 8.047919 | 0.261440 | 2.067136 |
| F | 4.807865 | 1.507780 | -1.042246 |
| F | 7.353341 | 1.036678 | -0.437819 |
| F | -8.086575 | -0.394864 | -2.887161 |
| F | -7.118726 | 1.960879 | -1.933698 |
| F | -4.504855 | 2.356046 | -1.741221 |
| F | -3.761651 | -2.003356 | -3.468682 |
| F | -6.375155 | -2.372395 | -3.584828 |
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