| Title: | Hydroamination_S_initial_TS1_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490609 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_initial_TS1_0 | |||
| C | 0.090639 | 4.682578 | -1.169954 |
| C | -1.165011 | 5.263292 | -1.734375 |
| C | -1.922331 | 6.103837 | -0.704408 |
| C | -0.911905 | 6.878463 | 0.170306 |
| H | -1.740400 | 4.374761 | -2.055741 |
| H | -2.599638 | 6.795652 | -1.228148 |
| H | -1.126690 | 7.958560 | 0.198592 |
| C | 1.257214 | 4.462839 | -2.040742 |
| C | 2.080570 | 3.343380 | -1.837960 |
| C | 1.586061 | 5.367423 | -3.070474 |
| C | 3.217548 | 3.156060 | -2.619802 |
| H | 1.862377 | 2.610082 | -1.060222 |
| C | 2.732971 | 5.191462 | -3.831448 |
| H | 0.962573 | 6.243103 | -3.273121 |
| C | 3.556524 | 4.084239 | -3.599849 |
| H | 3.843877 | 2.282312 | -2.435291 |
| H | 2.986483 | 5.916391 | -4.609361 |
| H | 4.468516 | 3.951455 | -4.189387 |
| C | -0.051386 | 3.841534 | 0.044862 |
| H | 0.896301 | 3.658274 | 0.573551 |
| H | -0.823324 | 4.206996 | 0.738079 |
| H | -5.718128 | -0.394402 | 5.094345 |
| C | -4.933914 | -0.815228 | 4.467382 |
| C | -3.777377 | -1.317939 | 5.340390 |
| H | -5.364697 | -1.621047 | 3.880868 |
| H | -4.588062 | -0.042634 | 3.785919 |
| C | -2.683210 | -1.922977 | 4.472953 |
| C | -3.281520 | -0.146456 | 6.193172 |
| C | -4.291261 | -2.417775 | 6.282848 |
| C | -2.255850 | 1.514315 | 2.982806 |
| C | -1.350943 | -1.532973 | 4.550192 |
| C | -2.994337 | -2.959047 | 3.594714 |
| H | -2.501020 | -0.464671 | 6.880196 |
| H | -4.107783 | 0.244266 | 6.784647 |
| H | -2.904660 | 0.658948 | 5.567565 |
| H | -5.065653 | -2.021882 | 6.936960 |
| H | -3.478179 | -2.795801 | 6.899117 |
| H | -4.708392 | -3.249544 | 5.721236 |
| C | -3.210819 | 2.130915 | 2.175257 |
| C | -1.350312 | 2.258947 | 3.707147 |
| H | -2.225019 | 0.442246 | 3.070930 |
| C | -0.361529 | -2.172166 | 3.824038 |
| H | -1.052980 | -0.723596 | 5.196197 |
| C | -2.014584 | -3.608639 | 2.873803 |
| H | -4.017184 | -3.285552 | 3.476887 |
| C | -4.236848 | 1.343151 | 1.477060 |
| C | -3.204170 | 3.522347 | 2.116992 |
| C | -1.362144 | 3.650200 | 3.682573 |
| H | -0.622296 | 1.730343 | 4.298495 |
| C | -0.675413 | -3.243804 | 2.996104 |
| H | 0.660717 | -1.842881 | 3.924972 |
| H | -2.294008 | -4.406587 | 2.200963 |
| C | -3.965573 | 0.031214 | 1.014776 |
| C | -5.520847 | 1.818894 | 1.328006 |
| C | -2.302384 | 4.264636 | 2.861610 |
| H | -3.914107 | 4.036011 | 1.484506 |
| C | -0.410873 | 4.409272 | 4.590152 |
| C | 0.356761 | -4.028579 | 2.305591 |
| O | -2.673974 | -0.482119 | 1.143924 |
| C | -4.944226 | -0.779302 | 0.478763 |
| H | -5.779926 | 2.793702 | 1.713484 |
| C | -6.528103 | 1.067706 | 0.693402 |
| H | -2.361020 | 5.341814 | 2.805644 |
| C | -0.351981 | 5.907314 | 4.276497 |
| C | -0.915375 | 4.244369 | 6.033211 |
| C | 1.001122 | 3.815060 | 4.473015 |
| C | 1.424928 | -3.410831 | 1.620939 |
| C | 0.298667 | -5.402622 | 2.289136 |
| P | -1.841299 | -0.618732 | -0.233250 |
| C | -6.240530 | -0.248173 | 0.245457 |
| C | -4.609428 | -2.195105 | 0.208144 |
| C | -7.826975 | 1.586023 | 0.497978 |
| H | -0.023354 | 6.095092 | 3.256713 |
| H | 0.351672 | 6.394180 | 4.948902 |
| H | -1.320220 | 6.379077 | 4.427414 |
| H | -0.243022 | 4.745211 | 6.726399 |
| H | -0.971193 | 3.193522 | 6.303972 |
| H | -1.908236 | 4.676730 | 6.140869 |
| H | 1.723402 | 4.477070 | 4.947680 |
| H | 1.274889 | 3.661515 | 3.431600 |
| H | 1.065916 | 2.849215 | 4.963997 |
| O | 1.518443 | -2.015862 | 1.610592 |
| C | 2.366642 | -4.120133 | 0.912291 |
| H | -0.497942 | -5.906634 | 2.817636 |
| C | 1.243116 | -6.180348 | 1.593049 |
| O | -2.876360 | -1.401291 | -1.202349 |
| N | -0.613214 | -1.507313 | 0.145944 |
| N | -1.631942 | 0.816776 | -0.905501 |
| C | -7.240550 | -0.968205 | -0.441612 |
| C | -5.292527 | -3.259300 | 0.860666 |
| C | -3.533963 | -2.478535 | -0.601507 |
| H | -8.043772 | 2.582022 | 0.855053 |
| C | -8.784056 | 0.852614 | -0.144934 |
| P | 0.937253 | -1.317044 | 0.270685 |
| C | 3.358392 | -3.389247 | 0.092682 |
| C | 2.291082 | -5.541461 | 0.877772 |
| C | 1.146666 | -7.588233 | 1.559533 |
| S | -1.881430 | 1.152511 | -2.428274 |
| H | -0.413237 | 2.855233 | -0.325404 |
| C | -8.481887 | -0.427615 | -0.634215 |
| H | -7.007191 | -1.952160 | -0.819463 |
| C | -6.364301 | -3.053470 | 1.754873 |
| C | -4.838643 | -4.587617 | 0.641035 |
| C | -3.052498 | -3.788918 | -0.807683 |
| H | -9.772117 | 1.258998 | -0.296993 |
| O | 1.528877 | -2.242770 | -0.910239 |
| N | 1.562829 | 0.149617 | 0.237712 |
| C | 2.897608 | -2.515365 | -0.870269 |
| C | 4.754564 | -3.610852 | 0.227003 |
| C | 3.175786 | -6.342890 | 0.125458 |
| H | 0.351296 | -8.062492 | 2.116457 |
| C | 2.029530 | -8.336587 | 0.833866 |
| O | -1.385940 | 2.500289 | -2.704981 |
| O | -1.494256 | 0.112483 | -3.364024 |
| H | -9.237274 | -0.983134 | -1.168633 |
| H | -6.705273 | -2.048055 | 1.946920 |
| C | -6.970493 | -4.108186 | 2.380835 |
| C | -5.494971 | -5.653238 | 1.293997 |
| C | -3.725882 | -4.817401 | -0.190333 |
| C | -1.865191 | -4.048107 | -1.632329 |
| S | 2.233290 | 0.893799 | 1.456582 |
| C | 3.751135 | -1.949599 | -1.853090 |
| C | 5.626284 | -3.046204 | -0.739603 |
| C | 5.305631 | -4.343406 | 1.299139 |
| C | 3.046889 | -7.704728 | 0.104245 |
| H | 3.961977 | -5.870955 | -0.442498 |
| H | 1.946477 | -9.413069 | 0.810277 |
| H | -7.786764 | -3.932144 | 3.065899 |
| C | -6.539010 | -5.421399 | 2.144060 |
| H | -5.147132 | -6.659934 | 1.112152 |
| H | -3.391381 | -5.834368 | -0.337465 |
| C | -1.677777 | -3.435056 | -2.866149 |
| C | -0.911800 | -4.970566 | -1.206395 |
| O | 1.520375 | 0.772561 | 2.716420 |
| O | 2.582888 | 2.258990 | 1.042269 |
| C | 5.091732 | -2.263292 | -1.779570 |
| C | 3.226402 | -1.110484 | -2.941021 |
| C | 7.012810 | -3.291574 | -0.633116 |
| C | 6.656062 | -4.540607 | 1.386828 |
| H | 4.643643 | -4.737625 | 2.055485 |
| H | 3.731066 | -8.301936 | -0.480470 |
| H | -7.032525 | -6.242224 | 2.642915 |
| C | -0.601223 | -3.776145 | -3.664867 |
| H | -2.382811 | -2.701360 | -3.223207 |
| C | 0.160293 | -5.301310 | -2.008631 |
| H | -1.005235 | -5.428987 | -0.232297 |
| H | 5.769449 | -1.902928 | -2.538376 |
| C | 4.026458 | -0.141318 | -3.543483 |
| C | 1.932140 | -1.269424 | -3.437139 |
| H | 7.670034 | -2.869196 | -1.378663 |
| C | 7.515544 | -4.025358 | 0.404170 |
| H | 7.069883 | -5.091678 | 2.217502 |
| C | 0.328842 | -4.730437 | -3.268580 |
| H | -0.510124 | -3.282776 | -4.618364 |
| H | 0.866359 | -6.031776 | -1.641859 |
| C | 3.551822 | 0.634335 | -4.586480 |
| H | 5.031621 | 0.028022 | -3.185273 |
| C | 1.453210 | -0.465111 | -4.449449 |
| H | 1.280605 | -2.028689 | -3.041068 |
| H | 8.577642 | -4.198316 | 0.485230 |
| C | 1.455135 | -5.210082 | -4.171620 |
| C | 2.248386 | 0.505604 | -5.050996 |
| H | 4.221835 | 1.355306 | -5.027626 |
| H | 0.426475 | -0.597425 | -4.748306 |
| C | -5.887136 | 0.606752 | -3.294574 |
| C | 1.171927 | -6.676662 | -4.533592 |
| C | 1.560392 | -4.401933 | -5.468239 |
| C | 2.801387 | -5.115881 | -3.444002 |
| C | 1.657052 | 1.369791 | -6.150274 |
| C | -6.477008 | 1.696768 | -2.666297 |
| C | -4.503944 | 0.420102 | -3.233039 |
| H | 1.948256 | -7.058129 | -5.193882 |
| H | 0.213463 | -6.761425 | -5.041613 |
| H | 1.141830 | -7.298720 | -3.642670 |
| H | 2.395100 | -4.775026 | -6.059190 |
| H | 1.738670 | -3.350066 | -5.257782 |
| H | 0.658215 | -4.500370 | -6.067210 |
| H | 2.811437 | -5.728182 | -2.547327 |
| H | 3.004936 | -4.087330 | -3.160062 |
| H | 3.602582 | -5.457646 | -4.096938 |
| C | 1.069537 | 0.469464 | -7.246527 |
| C | 0.543416 | 2.228762 | -5.534716 |
| C | 2.689981 | 2.295602 | -6.799445 |
| C | -5.686531 | 2.584138 | -1.940914 |
| C | -3.693968 | 1.315459 | -2.532600 |
| H | 0.698728 | 1.075908 | -8.070603 |
| H | 0.244012 | -0.122284 | -6.864377 |
| H | 1.831417 | -0.206139 | -7.630949 |
| H | 0.048000 | 2.812448 | -6.308686 |
| H | 0.955109 | 2.911613 | -4.794464 |
| H | -0.197985 | 1.615743 | -5.030130 |
| H | 3.508594 | 1.724273 | -7.231821 |
| H | 3.087189 | 3.002771 | -6.075746 |
| H | 2.216637 | 2.864105 | -7.597759 |
| C | -4.313967 | 2.378526 | -1.873713 |
| C | 4.780670 | 0.221562 | 0.617737 |
| C | 3.843514 | 0.083107 | 1.643601 |
| C | 6.059993 | -0.309624 | 0.720921 |
| C | 4.209935 | -0.639298 | 2.779142 |
| C | 6.421482 | -0.996353 | 1.875551 |
| C | 5.489750 | -1.183002 | 2.889615 |
| H | -0.909265 | 6.521937 | 1.209164 |
| H | -2.554688 | 5.465624 | -0.070177 |
| H | -0.960653 | 5.836051 | -2.652086 |
| N | 0.433983 | 6.632758 | -0.376076 |
| H | 0.540752 | 7.085290 | -1.286092 |
| S | 1.760860 | 7.325903 | 0.531550 |
| O | 1.203849 | 7.764689 | 1.795206 |
| O | 2.365887 | 8.242160 | -0.416321 |
| C | 2.891424 | 6.000946 | 0.836134 |
| C | 2.953354 | 5.471724 | 2.124071 |
| C | 3.764977 | 5.608111 | -0.177441 |
| C | 3.899100 | 4.492355 | 2.400506 |
| H | 2.274434 | 5.828998 | 2.899538 |
| C | 4.712420 | 4.631813 | 0.104142 |
| H | 3.710497 | 6.057765 | -1.171664 |
| C | 4.755641 | 4.094454 | 1.384052 |
| H | 3.963427 | 4.021622 | 3.381178 |
| H | 5.404481 | 4.275739 | -0.658236 |
| N | 5.734159 | 3.029432 | 1.664735 |
| O | 6.512276 | 2.740872 | 0.781774 |
| O | 5.694852 | 2.502983 | 2.753551 |
| F | 3.386197 | -0.841804 | 3.784842 |
| F | 5.830794 | -1.858225 | 3.975003 |
| F | 7.644146 | -1.471758 | 2.007373 |
| F | 4.486689 | 0.891185 | -0.486892 |
| F | 6.937594 | -0.135175 | -0.249951 |
| F | -7.776401 | 1.896532 | -2.766126 |
| F | -6.238586 | 3.623495 | -1.334658 |
| F | -3.609498 | 3.249447 | -1.161186 |
| F | -4.020745 | -0.623599 | -3.868356 |
| F | -6.640112 | -0.243998 | -3.970839 |
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