| Title: | Hydroamination_S_initial_TS193_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490638 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_initial_TS193_0 | |||
| C | 0.954656 | 4.875924 | -1.112553 |
| C | 0.865658 | 6.122534 | -0.294899 |
| C | 1.458809 | 5.955904 | 1.115919 |
| C | 2.965499 | 5.713854 | 1.056253 |
| H | -0.219138 | 6.323170 | -0.192308 |
| H | 1.257627 | 6.870671 | 1.697776 |
| H | 3.478779 | 6.624980 | 0.714457 |
| C | 1.510878 | 4.826662 | -2.428163 |
| C | 1.539432 | 3.590701 | -3.119417 |
| C | 2.116501 | 5.957657 | -3.033696 |
| C | 2.168147 | 3.490340 | -4.349147 |
| H | 1.077865 | 2.699610 | -2.695401 |
| C | 2.717785 | 5.853957 | -4.272693 |
| H | 2.137276 | 6.920825 | -2.522492 |
| C | 2.752878 | 4.615696 | -4.925823 |
| H | 2.211791 | 2.516398 | -4.839602 |
| H | 3.186577 | 6.729312 | -4.728116 |
| H | 3.254106 | 4.532862 | -5.895022 |
| C | 0.266617 | 3.703451 | -0.552066 |
| H | 0.913685 | 2.814989 | -0.509158 |
| H | -0.159423 | 3.882507 | 0.442541 |
| H | -5.196495 | 0.879172 | 5.502792 |
| C | -4.571753 | 0.280612 | 4.841885 |
| C | -3.452083 | -0.394185 | 5.641252 |
| H | -5.204222 | -0.452997 | 4.351061 |
| H | -4.146034 | 0.930414 | 4.082824 |
| C | -2.561354 | -1.205011 | 4.713266 |
| C | -2.682065 | 0.695527 | 6.392324 |
| C | -4.065113 | -1.355724 | 6.671247 |
| C | -1.218609 | 2.364826 | 2.153192 |
| C | -1.179942 | -1.063953 | 4.686339 |
| C | -3.120012 | -2.183563 | 3.893723 |
| H | -1.929495 | 0.262916 | 7.047764 |
| H | -3.372860 | 1.267076 | 7.009883 |
| H | -2.204566 | 1.379302 | 5.694631 |
| H | -4.698282 | -0.808393 | 7.366761 |
| H | -3.280189 | -1.853939 | 7.236556 |
| H | -4.668877 | -2.116186 | 6.183006 |
| C | -2.484125 | 2.770112 | 2.571798 |
| C | -0.105193 | 2.605487 | 2.935659 |
| H | -1.087152 | 1.844822 | 1.218455 |
| C | -0.382017 | -1.889344 | 3.916334 |
| H | -0.693934 | -0.308696 | 5.280343 |
| C | -2.331877 | -3.010807 | 3.121184 |
| H | -4.191510 | -2.318916 | 3.858495 |
| C | -3.719710 | 2.375105 | 1.872529 |
| C | -2.576816 | 3.482021 | 3.765689 |
| C | -0.199444 | 3.268700 | 4.158166 |
| H | 0.841694 | 2.235464 | 2.573117 |
| C | -0.943392 | -2.891825 | 3.135765 |
| H | 0.689213 | -1.767588 | 3.950171 |
| H | -2.800963 | -3.755076 | 2.492804 |
| C | -3.879657 | 1.032218 | 1.451841 |
| C | -4.803413 | 3.212846 | 1.758681 |
| C | -1.456030 | 3.728707 | 4.538997 |
| H | -3.544119 | 3.807167 | 4.121403 |
| C | 1.031538 | 3.398078 | 5.041132 |
| C | -0.122600 | -3.824328 | 2.351634 |
| O | -2.789493 | 0.169536 | 1.548279 |
| C | -5.085163 | 0.521290 | 1.027578 |
| H | -4.722941 | 4.242142 | 2.076089 |
| C | -6.027911 | 2.770948 | 1.217565 |
| H | -1.588705 | 4.263784 | 5.465709 |
| C | 2.191228 | 4.016199 | 4.248285 |
| C | 0.785070 | 4.266873 | 6.278787 |
| C | 1.424434 | 1.988124 | 5.503546 |
| C | 0.951178 | -3.363818 | 1.559195 |
| C | -0.405425 | -5.169226 | 2.317513 |
| P | -2.137590 | -0.217532 | 0.117435 |
| C | -6.180912 | 1.410008 | 0.840657 |
| C | -5.216949 | -0.940984 | 0.846115 |
| C | -7.126256 | 3.645982 | 1.071813 |
| H | 2.426415 | 3.429501 | 3.364291 |
| H | 3.080703 | 4.061291 | 4.874346 |
| H | 1.933362 | 5.030160 | 3.947096 |
| H | 1.706950 | 4.353169 | 6.850281 |
| H | 0.033191 | 3.823740 | 6.927094 |
| H | 0.466787 | 5.268716 | 5.997996 |
| H | 2.325972 | 2.028835 | 6.111671 |
| H | 1.607227 | 1.340060 | 4.651896 |
| H | 0.626800 | 1.556582 | 6.104702 |
| O | 1.284865 | -2.003806 | 1.577464 |
| C | 1.661628 | -4.177700 | 0.710753 |
| H | -1.210405 | -5.558482 | 2.923432 |
| C | 0.312706 | -6.059377 | 1.496887 |
| O | -3.354673 | -0.935678 | -0.664898 |
| N | -0.972572 | -1.190588 | 0.507391 |
| N | -1.787705 | 1.072235 | -0.756916 |
| C | -7.403209 | 0.996457 | 0.270504 |
| C | -6.209090 | -1.676805 | 1.560451 |
| C | -4.336967 | -1.626383 | 0.038520 |
| H | -7.007274 | 4.676501 | 1.372467 |
| C | -8.311494 | 3.205304 | 0.553369 |
| P | 0.586960 | -1.152551 | 0.392944 |
| C | 2.617045 | -3.579512 | -0.246866 |
| C | 1.347217 | -5.568322 | 0.655453 |
| C | -0.010235 | -7.432560 | 1.459972 |
| S | -2.167200 | 1.325163 | -2.270197 |
| H | -0.545103 | 3.408907 | -1.253779 |
| C | -8.444243 | 1.873153 | 0.133716 |
| H | -7.506009 | -0.026066 | -0.059475 |
| C | -7.055312 | -1.084004 | 2.522182 |
| C | -6.327310 | -3.073680 | 1.331453 |
| C | -4.453767 | -3.013483 | -0.202913 |
| H | -9.145291 | 3.881681 | 0.445028 |
| O | 0.919660 | -2.021648 | -0.925223 |
| N | 1.263634 | 0.281027 | 0.497046 |
| C | 2.170128 | -2.606271 | -1.119247 |
| C | 3.947890 | -4.062673 | -0.375729 |
| C | 1.972370 | -6.469154 | -0.232026 |
| H | -0.789376 | -7.794065 | 2.115211 |
| C | 0.636771 | -8.284888 | 0.611003 |
| O | -1.424981 | 2.491479 | -2.756045 |
| O | -2.145455 | 0.147164 | -3.116616 |
| H | -9.373454 | 1.545426 | -0.306621 |
| H | -6.959233 | -0.030443 | 2.732201 |
| C | -7.983989 | -1.826905 | 3.198487 |
| C | -7.306785 | -3.807237 | 2.033429 |
| C | -5.457404 | -3.706441 | 0.420423 |
| C | -3.514212 | -3.663750 | -1.138548 |
| S | 2.676714 | 0.867560 | 0.205683 |
| C | 2.887382 | -2.263535 | -2.294837 |
| C | 4.710469 | -3.674980 | -1.508021 |
| C | 4.544909 | -4.885520 | 0.602001 |
| C | 1.627333 | -7.793100 | -0.250181 |
| H | 2.729370 | -6.107507 | -0.909483 |
| H | 0.382968 | -9.334239 | 0.588189 |
| H | -8.616382 | -1.355751 | 3.936247 |
| C | -8.121254 | -3.199024 | 2.946496 |
| H | -7.391426 | -4.866781 | 1.839814 |
| H | -5.570222 | -4.765149 | 0.235809 |
| C | -3.957098 | -4.126736 | -2.371445 |
| C | -2.174436 | -3.815307 | -0.813272 |
| O | 2.855434 | 2.077412 | 1.035390 |
| O | 2.969512 | 1.036001 | -1.210742 |
| C | 4.129802 | -2.828826 | -2.472315 |
| C | 2.270959 | -1.445541 | -3.348774 |
| C | 6.021176 | -4.178973 | -1.649689 |
| C | 5.829809 | -5.329176 | 0.450062 |
| H | 3.973184 | -5.149211 | 1.479640 |
| H | 2.117683 | -8.466905 | -0.937091 |
| H | -8.864993 | -3.768660 | 3.483483 |
| C | -3.070810 | -4.701861 | -3.260100 |
| H | -4.997727 | -4.015328 | -2.640752 |
| C | -1.296021 | -4.403242 | -1.706080 |
| H | -1.810856 | -3.465295 | 0.139990 |
| H | 4.682977 | -2.625101 | -3.376209 |
| C | 3.039750 | -0.617386 | -4.161171 |
| C | 0.909368 | -1.550387 | -3.633093 |
| H | 6.591493 | -3.893076 | -2.520728 |
| C | 6.568501 | -4.986975 | -0.692717 |
| H | 6.284016 | -5.943912 | 1.212131 |
| C | -1.719777 | -4.847016 | -2.952260 |
| H | -3.447867 | -5.037619 | -4.214669 |
| H | -0.266106 | -4.503151 | -1.407189 |
| C | 2.475773 | 0.047651 | -5.236258 |
| H | 4.087328 | -0.476908 | -3.942698 |
| C | 0.349909 | -0.860598 | -4.686830 |
| H | 0.267775 | -2.183314 | -3.042052 |
| H | 7.576616 | -5.355957 | -0.802347 |
| C | -0.781663 | -5.479913 | -3.968468 |
| C | 1.119432 | -0.060136 | -5.526586 |
| H | 3.126773 | 0.645613 | -5.856578 |
| H | -0.713313 | -0.952556 | -4.835883 |
| C | -6.244756 | 1.730541 | -2.742541 |
| C | -1.250259 | -6.915925 | -4.247043 |
| C | -0.812152 | -4.659188 | -5.265453 |
| C | 0.667013 | -5.540313 | -3.476322 |
| C | 0.443943 | 0.628959 | -6.701047 |
| C | -6.467871 | 3.016868 | -2.266796 |
| C | -4.959354 | 1.184294 | -2.720639 |
| H | -1.244821 | -7.496715 | -3.326625 |
| H | -0.585062 | -7.395589 | -4.962232 |
| H | -2.257135 | -6.931836 | -4.654943 |
| H | -0.140128 | -5.098007 | -6.000693 |
| H | -0.491087 | -3.638847 | -5.071147 |
| H | -1.810422 | -4.628997 | -5.693022 |
| H | 0.747592 | -6.146297 | -2.576642 |
| H | 1.056319 | -4.545783 | -3.273062 |
| H | 1.291765 | -5.992447 | -4.244764 |
| C | -0.253336 | -0.436747 | -7.561255 |
| C | -0.601854 | 1.616343 | -6.162783 |
| C | 1.426488 | 1.383633 | -7.602570 |
| C | -5.414868 | 3.741459 | -1.715317 |
| C | -3.885997 | 1.914551 | -2.207524 |
| H | -0.697899 | 0.023937 | -8.441344 |
| H | -1.040791 | -0.935449 | -7.005247 |
| H | 0.463830 | -1.186741 | -7.889715 |
| H | -1.172526 | 2.041713 | -6.986739 |
| H | -0.125072 | 2.427094 | -5.616168 |
| H | -1.288034 | 1.126579 | -5.477424 |
| H | 2.180934 | 0.710065 | -8.003762 |
| H | 1.918760 | 2.193548 | -7.070502 |
| H | 0.885147 | 1.819747 | -8.440110 |
| C | -4.141772 | 3.183818 | -1.681687 |
| C | 4.966223 | -0.784316 | 0.141998 |
| C | 3.892768 | -0.286254 | 0.879897 |
| C | 5.919409 | -1.611177 | 0.733724 |
| C | 3.808952 | -0.628282 | 2.232807 |
| C | 5.801561 | -1.969083 | 2.070965 |
| C | 4.730135 | -1.488273 | 2.820117 |
| H | 3.347474 | 5.466315 | 2.063534 |
| H | 0.960777 | 5.127833 | 1.646011 |
| H | 1.317690 | 6.994497 | -0.785902 |
| N | 3.262424 | 4.661067 | 0.099295 |
| H | 3.059726 | 3.686588 | 0.396974 |
| S | 4.650076 | 4.738012 | -0.815562 |
| O | 5.074794 | 6.129647 | -0.822246 |
| O | 4.422810 | 4.022002 | -2.053863 |
| C | 5.827218 | 3.771098 | 0.118476 |
| C | 6.436321 | 4.317203 | 1.248883 |
| C | 6.075527 | 2.465880 | -0.297737 |
| C | 7.291119 | 3.523323 | 2.006575 |
| H | 6.245533 | 5.355550 | 1.531339 |
| C | 6.951571 | 1.679492 | 0.444721 |
| H | 5.576782 | 2.071956 | -1.186202 |
| C | 7.521494 | 2.213641 | 1.593179 |
| H | 7.781099 | 3.901651 | 2.904432 |
| H | 7.197520 | 0.662402 | 0.142149 |
| N | 8.395024 | 1.350316 | 2.411821 |
| O | 8.416488 | 0.168497 | 2.144334 |
| O | 9.023745 | 1.875908 | 3.301557 |
| F | 2.849695 | -0.143161 | 2.991736 |
| F | 4.616733 | -1.816654 | 4.095066 |
| F | 6.701479 | -2.746275 | 2.630457 |
| F | 5.181774 | -0.451767 | -1.117906 |
| F | 6.981058 | -1.982928 | 0.040491 |
| F | -7.672067 | 3.550241 | -2.338617 |
| F | -5.624540 | 4.962138 | -1.248745 |
| F | -3.178628 | 3.910600 | -1.137485 |
| F | -4.823368 | -0.027240 | -3.212248 |
| F | -7.251922 | 1.034784 | -3.244025 |
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