| Title: | Hydroamination_R_initial_TS41_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490545 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_R_initial_TS41_0 | |||
| C | 0.468697 | 4.149131 | -1.107978 |
| C | 0.928530 | 3.068168 | -2.021650 |
| C | 2.147148 | 3.482685 | -2.840689 |
| C | 3.305779 | 3.805491 | -1.889317 |
| H | 0.062466 | 2.856083 | -2.676243 |
| H | 2.427478 | 2.664314 | -3.521726 |
| H | 3.929170 | 2.914025 | -1.719761 |
| C | 0.157127 | 5.480123 | -1.642306 |
| C | 0.337133 | 6.628958 | -0.852572 |
| C | -0.392564 | 5.610402 | -2.930435 |
| C | 0.008746 | 7.882253 | -1.354934 |
| H | 0.795060 | 6.544089 | 0.135757 |
| C | -0.751181 | 6.864743 | -3.411974 |
| H | -0.605031 | 4.722783 | -3.528217 |
| C | -0.540864 | 8.002182 | -2.632354 |
| H | 0.183374 | 8.771456 | -0.743871 |
| H | -1.202336 | 6.952118 | -4.403776 |
| H | -0.810544 | 8.988292 | -3.021103 |
| C | -0.078556 | 3.788919 | 0.207718 |
| H | -0.240709 | 4.649451 | 0.871947 |
| H | 0.476945 | 2.983825 | 0.705725 |
| H | -5.327033 | -0.235369 | 5.562092 |
| C | -4.639301 | -0.678008 | 4.843742 |
| C | -3.417357 | -1.251476 | 5.571349 |
| H | -5.171591 | -1.450023 | 4.296594 |
| H | -4.334406 | 0.092587 | 4.141016 |
| C | -2.453926 | -1.878322 | 4.574678 |
| C | -2.777822 | -0.122787 | 6.385216 |
| C | -3.871227 | -2.352758 | 6.542370 |
| C | -2.000292 | 1.679830 | 3.107798 |
| C | -1.104084 | -1.550881 | 4.520681 |
| C | -2.904319 | -2.871408 | 3.706995 |
| H | -1.945705 | -0.490952 | 6.980531 |
| H | -3.517306 | 0.294000 | 7.066786 |
| H | -2.429538 | 0.676720 | 5.735740 |
| H | -4.551215 | -1.941954 | 7.285978 |
| H | -3.012466 | -2.778685 | 7.057064 |
| H | -4.382975 | -3.152706 | 6.013568 |
| C | -3.064750 | 2.307159 | 2.463171 |
| C | -0.971931 | 2.412088 | 3.667957 |
| H | -1.971805 | 0.607021 | 3.198683 |
| C | -0.229852 | -2.207980 | 3.673836 |
| H | -0.698940 | -0.777551 | 5.152009 |
| C | -2.040681 | -3.533023 | 2.859085 |
| H | -3.947057 | -3.152306 | 3.694671 |
| C | -4.192253 | 1.540872 | 1.912478 |
| C | -3.052081 | 3.699812 | 2.405974 |
| C | -0.966779 | 3.802850 | 3.637351 |
| H | -0.166945 | 1.865339 | 4.128282 |
| C | -0.681300 | -3.227839 | 2.843002 |
| H | 0.811886 | -1.929839 | 3.682557 |
| H | -2.428728 | -4.291973 | 2.194923 |
| C | -4.001405 | 0.249036 | 1.364463 |
| C | -5.481356 | 2.023841 | 1.963418 |
| C | -2.033869 | 4.425640 | 2.993716 |
| H | -3.842218 | 4.225544 | 1.891699 |
| C | 0.095224 | 4.599906 | 4.377338 |
| C | 0.236456 | -4.007364 | 2.001477 |
| O | -2.708384 | -0.276511 | 1.309753 |
| C | -5.044369 | -0.530291 | 0.910615 |
| H | -5.675977 | 2.982763 | 2.419640 |
| C | -6.570559 | 1.302441 | 1.438900 |
| H | -2.090860 | 5.502529 | 2.947384 |
| C | 0.471582 | 5.898609 | 3.655395 |
| C | -0.494916 | 4.948059 | 5.754694 |
| C | 1.380690 | 3.784887 | 4.569573 |
| C | 1.256953 | -3.379669 | 1.255522 |
| C | 0.126637 | -5.374464 | 1.899564 |
| P | -2.051618 | -0.325391 | -0.161790 |
| C | -6.355896 | 0.014977 | 0.879986 |
| C | -4.758982 | -1.929142 | 0.519029 |
| C | -7.881473 | 1.827958 | 1.454829 |
| H | 0.977949 | 5.689067 | 2.717053 |
| H | 1.156429 | 6.471452 | 4.278033 |
| H | -0.392915 | 6.527530 | 3.463662 |
| H | 0.238081 | 5.480263 | 6.357302 |
| H | -0.787154 | 4.043092 | 6.283016 |
| H | -1.375321 | 5.577305 | 5.644368 |
| H | 2.172995 | 4.439576 | 4.929267 |
| H | 1.692554 | 3.328996 | 3.631547 |
| H | 1.245286 | 2.996541 | 5.305405 |
| O | 1.399829 | -1.991394 | 1.330936 |
| C | 2.113526 | -4.064589 | 0.426222 |
| H | -0.633885 | -5.890533 | 2.467785 |
| C | 0.975433 | -6.129559 | 1.067317 |
| O | -3.178967 | -1.079564 | -1.041779 |
| N | -0.779595 | -1.214112 | 0.033970 |
| N | -1.931207 | 1.137104 | -0.790373 |
| C | -7.444432 | -0.662202 | 0.290274 |
| C | -5.385784 | -3.025231 | 1.177177 |
| C | -3.786016 | -2.176955 | -0.422741 |
| H | -8.040825 | 2.800530 | 1.896239 |
| C | -8.922071 | 1.132575 | 0.906793 |
| P | 0.774752 | -1.157017 | 0.096302 |
| C | 3.074711 | -3.307861 | -0.407701 |
| C | 1.982724 | -5.477341 | 0.306359 |
| C | 0.823777 | -7.527983 | 0.948535 |
| S | -2.438430 | 1.593229 | -2.219370 |
| H | -1.072952 | 3.361250 | -0.059989 |
| C | -8.697358 | -0.114504 | 0.303194 |
| H | -7.271517 | -1.620149 | -0.176654 |
| C | -6.342713 | -2.864368 | 2.201740 |
| C | -4.993479 | -4.343365 | 0.820935 |
| C | -3.357080 | -3.478824 | -0.759298 |
| H | -9.919346 | 1.544651 | 0.916890 |
| O | 1.240347 | -2.001973 | -1.193956 |
| N | 1.517519 | 0.264550 | 0.168924 |
| C | 2.591717 | -2.343481 | -1.267157 |
| C | 4.468286 | -3.583894 | -0.385436 |
| C | 2.771552 | -6.252619 | -0.569544 |
| H | 0.060887 | -8.014236 | 1.539286 |
| C | 1.613744 | -8.252177 | 0.101297 |
| O | -2.069031 | 2.996551 | -2.420816 |
| O | -2.095482 | 0.678760 | -3.297552 |
| H | -9.521646 | -0.637499 | -0.157043 |
| H | -6.632841 | -1.869549 | 2.501160 |
| C | -6.902038 | -3.948976 | 2.820060 |
| C | -5.600065 | -5.440422 | 1.470138 |
| C | -3.983739 | -4.535469 | -0.140820 |
| C | -2.265015 | -3.707168 | -1.715423 |
| S | 2.285166 | 0.808652 | 1.430688 |
| C | 3.399325 | -1.733591 | -2.261076 |
| C | 5.300266 | -2.962171 | -1.352881 |
| C | 5.057599 | -4.425908 | 0.581025 |
| C | 2.590191 | -7.604971 | -0.669517 |
| H | 3.524758 | -5.767375 | -1.170402 |
| H | 1.488077 | -9.321065 | 0.013735 |
| H | -7.630094 | -3.805997 | 3.604935 |
| C | -6.536099 | -5.250256 | 2.446645 |
| H | -5.300547 | -6.437831 | 1.182000 |
| H | -3.691696 | -5.545656 | -0.389713 |
| C | -2.181660 | -3.026150 | -2.924682 |
| C | -1.298660 | -4.672300 | -1.439064 |
| O | 1.656220 | 0.565695 | 2.713628 |
| O | 2.647107 | 2.214680 | 1.174246 |
| C | 4.732061 | -2.082457 | -2.293479 |
| C | 2.822950 | -0.832420 | -3.271390 |
| C | 6.681031 | -3.258197 | -1.356266 |
| C | 6.402463 | -4.674463 | 0.562739 |
| H | 4.430127 | -4.865460 | 1.341609 |
| H | 3.200178 | -8.182095 | -1.348709 |
| H | -6.992490 | -6.094835 | 2.941059 |
| C | -1.195745 | -3.341153 | -3.842967 |
| H | -2.900292 | -2.260562 | -3.169818 |
| C | -0.318389 | -4.977262 | -2.359926 |
| H | -1.310842 | -5.187104 | -0.489132 |
| H | 5.373431 | -1.684825 | -3.065351 |
| C | 3.599404 | 0.150358 | -3.881898 |
| C | 1.502311 | -0.965413 | -3.703534 |
| H | 7.306707 | -2.792699 | -2.103382 |
| C | 7.218791 | -4.100494 | -0.424079 |
| H | 6.845111 | -5.311821 | 1.312628 |
| C | -0.257023 | -4.336288 | -3.595648 |
| H | -1.185672 | -2.796043 | -4.772407 |
| H | 0.398969 | -5.744079 | -2.107280 |
| C | 3.086800 | 0.943772 | -4.894540 |
| H | 4.618412 | 0.311469 | -3.562153 |
| C | 0.984520 | -0.140361 | -4.679559 |
| H | 0.862914 | -1.726046 | -3.290723 |
| H | 8.276258 | -4.314461 | -0.428254 |
| C | 0.764689 | -4.787080 | -4.628856 |
| C | 1.764821 | 0.821974 | -5.313643 |
| H | 3.745359 | 1.663503 | -5.356084 |
| H | -0.055399 | -0.259678 | -4.937894 |
| C | -6.469630 | 0.860174 | -2.660850 |
| C | 0.419686 | -6.230120 | -5.029492 |
| C | 0.755569 | -3.920056 | -5.891194 |
| C | 2.178326 | -4.747929 | -4.035583 |
| C | 1.147898 | 1.667129 | -6.414466 |
| C | -7.036846 | 1.910147 | -1.947998 |
| C | -5.082076 | 0.733712 | -2.740541 |
| H | 1.118185 | -6.588892 | -5.782810 |
| H | -0.586452 | -6.276579 | -5.440930 |
| H | 0.468085 | -6.895396 | -4.171299 |
| H | 1.513616 | -4.282646 | -6.583247 |
| H | 0.983447 | -2.883686 | -5.654144 |
| H | -0.206595 | -3.970526 | -6.395091 |
| H | 2.262771 | -5.398893 | -3.170658 |
| H | 2.433237 | -3.736843 | -3.730458 |
| H | 2.903076 | -5.075590 | -4.778765 |
| C | 0.607854 | 0.730197 | -7.505344 |
| C | -0.006881 | 2.495373 | -5.830639 |
| C | 2.153919 | 2.623773 | -7.061505 |
| C | -6.216968 | 2.809221 | -1.272410 |
| C | -4.245915 | 1.642909 | -2.089276 |
| H | 0.233195 | 1.310341 | -8.346011 |
| H | -0.204618 | 0.118144 | -7.126489 |
| H | 1.396772 | 0.072481 | -7.865006 |
| H | -0.568610 | 2.965002 | -6.635753 |
| H | 0.386639 | 3.278518 | -5.186684 |
| H | -0.688289 | 1.882974 | -5.245331 |
| H | 2.973549 | 2.075172 | -7.519998 |
| H | 2.557489 | 3.325443 | -6.334741 |
| H | 1.657031 | 3.198278 | -7.840444 |
| C | -4.834858 | 2.666571 | -1.341301 |
| C | 4.784400 | 0.211357 | 0.391762 |
| C | 3.884219 | -0.042793 | 1.429036 |
| C | 6.044090 | -0.372000 | 0.357042 |
| C | 4.273397 | -0.934380 | 2.430704 |
| C | 6.427536 | -1.242227 | 1.375273 |
| C | 5.534240 | -1.535339 | 2.398999 |
| H | 3.936617 | 4.606790 | -2.299522 |
| H | 1.910858 | 4.366029 | -3.455456 |
| H | 1.113790 | 2.142246 | -1.449101 |
| N | 2.741470 | 4.255655 | -0.611390 |
| H | 2.599282 | 3.450514 | 0.031598 |
| S | 3.590508 | 5.421691 | 0.263978 |
| O | 2.683814 | 5.891674 | 1.296014 |
| O | 4.205193 | 6.330173 | -0.683379 |
| C | 4.847923 | 4.430548 | 1.056383 |
| C | 4.611782 | 3.973509 | 2.349936 |
| C | 5.949675 | 4.007817 | 0.311858 |
| C | 5.478478 | 3.038566 | 2.905230 |
| H | 3.734791 | 4.319030 | 2.899150 |
| C | 6.813691 | 3.066020 | 0.859750 |
| H | 6.122059 | 4.400619 | -0.692906 |
| C | 6.549102 | 2.590232 | 2.141308 |
| H | 5.314031 | 2.633817 | 3.904274 |
| H | 7.671910 | 2.685298 | 0.305612 |
| N | 7.422311 | 1.539147 | 2.698553 |
| O | 8.364282 | 1.181551 | 2.026146 |
| O | 7.127520 | 1.083452 | 3.780676 |
| F | 3.489866 | -1.251235 | 3.435889 |
| F | 5.888917 | -2.370603 | 3.356513 |
| F | 7.626607 | -1.778608 | 1.370398 |
| F | 4.471185 | 1.032449 | -0.599862 |
| F | 6.885705 | -0.075920 | -0.619229 |
| F | -8.346571 | 2.056514 | -1.916611 |
| F | -6.751226 | 3.808651 | -0.590458 |
| F | -4.104224 | 3.540771 | -0.675643 |
| F | -4.617584 | -0.266721 | -3.455372 |
| F | -7.251078 | -0.003129 | -3.288420 |
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