| Title: | Hydroamination_R_initial_TS305_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490576 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_R_initial_TS305_0 | |||
| C | 0.469333 | 4.151094 | -1.033655 |
| C | 0.933879 | 3.095494 | -1.972403 |
| C | 2.138289 | 3.539440 | -2.796474 |
| C | 3.303802 | 3.853559 | -1.851134 |
| H | 0.061053 | 2.887602 | -2.620617 |
| H | 2.419284 | 2.737571 | -3.496768 |
| H | 3.927394 | 2.959490 | -1.692628 |
| C | 0.138197 | 5.490423 | -1.532955 |
| C | 0.319046 | 6.620215 | -0.716328 |
| C | -0.427057 | 5.647648 | -2.810914 |
| C | -0.025883 | 7.882888 | -1.182196 |
| H | 0.792742 | 6.512275 | 0.262678 |
| C | -0.802190 | 6.911021 | -3.255619 |
| H | -0.638481 | 4.773148 | -3.428255 |
| C | -0.592511 | 8.029851 | -2.449576 |
| H | 0.149438 | 8.758305 | -0.551666 |
| H | -1.265470 | 7.019986 | -4.239651 |
| H | -0.875228 | 9.023136 | -2.809701 |
| C | -0.060686 | 3.753388 | 0.278076 |
| H | -0.247692 | 4.596936 | 0.956907 |
| H | 0.521906 | 2.958664 | 0.761501 |
| H | -5.386581 | -0.240502 | 5.547775 |
| C | -4.689517 | -0.675560 | 4.833825 |
| C | -3.471958 | -1.246773 | 5.570947 |
| H | -5.212224 | -1.447583 | 4.277386 |
| H | -4.382822 | 0.100556 | 4.137912 |
| C | -2.496404 | -1.866286 | 4.581338 |
| C | -2.845226 | -0.120253 | 6.397684 |
| C | -3.931194 | -2.354271 | 6.532523 |
| C | -3.106865 | 3.711625 | 2.356077 |
| C | -1.148082 | -1.530872 | 4.536428 |
| C | -2.934630 | -2.862306 | 3.710827 |
| H | -2.014967 | -0.487955 | 6.995875 |
| H | -3.591932 | 0.286200 | 7.077545 |
| H | -2.497865 | 0.687312 | 5.758044 |
| H | -4.619437 | -1.949121 | 7.271607 |
| H | -3.075817 | -2.779545 | 7.053352 |
| H | -4.435335 | -3.153622 | 5.995631 |
| C | -3.133682 | 2.322299 | 2.444773 |
| C | -2.103987 | 4.445603 | 2.964810 |
| H | -3.871941 | 4.230464 | 1.798837 |
| C | -0.263050 | -2.184724 | 3.697828 |
| H | -0.753114 | -0.754255 | 5.170381 |
| C | -2.060256 | -3.521709 | 2.872601 |
| H | -3.975919 | -3.147945 | 3.689535 |
| C | -4.246622 | 1.549581 | 1.874537 |
| C | -2.097725 | 1.696547 | 3.138265 |
| C | -1.080447 | 3.826250 | 3.673627 |
| H | -2.140455 | 5.520313 | 2.880144 |
| C | -0.701987 | -3.210750 | 2.867985 |
| H | 0.777333 | -1.900865 | 3.712736 |
| H | -2.438679 | -4.284291 | 2.207112 |
| C | -4.037175 | 0.254476 | 1.342405 |
| C | -5.537954 | 2.027575 | 1.895403 |
| C | -1.092792 | 2.434521 | 3.726310 |
| H | -2.079306 | 0.624618 | 3.241676 |
| C | 0.000364 | 4.584036 | 4.424088 |
| C | 0.223245 | -3.993950 | 2.037942 |
| O | -2.738996 | -0.260838 | 1.314486 |
| C | -5.066772 | -0.535392 | 0.877419 |
| H | -5.744440 | 2.991159 | 2.336542 |
| C | -6.613405 | 1.293719 | 1.359529 |
| H | -0.306482 | 1.900019 | 4.235360 |
| C | -0.132460 | 6.103400 | 4.289040 |
| C | -0.119314 | 4.222097 | 5.913631 |
| C | 1.386595 | 4.176647 | 3.903302 |
| C | 1.247025 | -3.372324 | 1.291526 |
| C | 0.111948 | -5.361684 | 1.944934 |
| P | -2.057534 | -0.316163 | -0.145723 |
| C | -6.381112 | 0.001098 | 0.819571 |
| C | -4.764587 | -1.934501 | 0.500262 |
| C | -7.927531 | 1.811085 | 1.346847 |
| H | -0.040087 | 6.414216 | 3.251108 |
| H | 0.665980 | 6.585543 | 4.848968 |
| H | -1.082494 | 6.452761 | 4.687665 |
| H | 0.588426 | 4.804281 | 6.500230 |
| H | 0.087194 | 3.168592 | 6.076732 |
| H | -1.123355 | 4.435165 | 6.275767 |
| H | 2.146826 | 4.526733 | 4.600766 |
| H | 1.570712 | 4.634237 | 2.933782 |
| H | 1.481366 | 3.099280 | 3.793874 |
| O | 1.395799 | -1.984272 | 1.364081 |
| C | 2.099667 | -4.063731 | 0.462978 |
| H | -0.650095 | -5.872938 | 2.515441 |
| C | 0.959527 | -6.123382 | 1.117772 |
| O | -3.165951 | -1.082143 | -1.040027 |
| N | -0.783054 | -1.192987 | 0.080044 |
| N | -1.935948 | 1.143213 | -0.782543 |
| C | -7.455399 | -0.689993 | 0.219990 |
| C | -5.392059 | -3.030735 | 1.157128 |
| C | -3.777132 | -2.180502 | -0.426716 |
| H | -8.100344 | 2.787725 | 1.773993 |
| C | -8.954459 | 1.102442 | 0.789983 |
| P | 0.772057 | -1.151102 | 0.128157 |
| C | 3.058957 | -3.313754 | -0.379083 |
| C | 1.965166 | -5.476761 | 0.350030 |
| C | 0.806172 | -7.522443 | 1.008630 |
| S | -2.425560 | 1.586755 | -2.221972 |
| H | -1.041735 | 3.295154 | 0.008434 |
| C | -8.711770 | -0.150234 | 0.205334 |
| H | -7.268801 | -1.652328 | -0.232366 |
| C | -6.361657 | -2.869552 | 2.169632 |
| C | -4.986782 | -4.348224 | 0.813503 |
| C | -3.339828 | -3.481810 | -0.754895 |
| H | -9.954299 | 1.508191 | 0.778472 |
| O | 1.222079 | -2.008794 | -1.159459 |
| N | 1.529238 | 0.262620 | 0.184327 |
| C | 2.573390 | -2.350549 | -1.238417 |
| C | 4.451477 | -3.595642 | -0.366318 |
| C | 2.748721 | -6.258236 | -0.525205 |
| H | 0.044915 | -8.004075 | 1.605246 |
| C | 1.592306 | -8.252704 | 0.163131 |
| O | -2.055373 | 2.989119 | -2.428687 |
| O | -2.067506 | 0.664586 | -3.288313 |
| H | -9.524924 | -0.684135 | -0.262123 |
| H | -6.661621 | -1.874636 | 2.459099 |
| C | -6.920119 | -3.954015 | 2.788979 |
| C | -5.592812 | -5.445215 | 1.463299 |
| C | -3.966883 | -4.539038 | -0.137783 |
| C | -2.243500 | -3.709007 | -1.706294 |
| S | 2.336501 | 0.807650 | 1.419798 |
| C | 3.378147 | -1.739640 | -2.233706 |
| C | 5.278788 | -2.980560 | -1.342024 |
| C | 5.044398 | -4.438090 | 0.597602 |
| C | 2.565665 | -7.610960 | -0.616139 |
| H | 3.499360 | -5.777577 | -1.132858 |
| H | 1.465635 | -9.322047 | 0.082982 |
| H | -7.657783 | -3.811165 | 3.564846 |
| C | -6.540751 | -5.255082 | 2.428304 |
| H | -5.283310 | -6.442401 | 1.185134 |
| H | -3.667679 | -5.548715 | -0.380166 |
| C | -2.161730 | -3.030638 | -2.917204 |
| C | -1.274907 | -4.671043 | -1.427409 |
| O | 1.728052 | 0.600788 | 2.719961 |
| O | 2.723577 | 2.199825 | 1.131554 |
| C | 4.708818 | -2.095321 | -2.276309 |
| C | 2.801416 | -0.827394 | -3.233651 |
| C | 6.657380 | -3.286387 | -1.357880 |
| C | 6.387382 | -4.695541 | 0.567594 |
| H | 4.421204 | -4.871427 | 1.365223 |
| H | 3.171943 | -8.192695 | -1.294722 |
| H | -6.996540 | -6.099575 | 2.923412 |
| C | -1.174643 | -3.344610 | -3.834378 |
| H | -2.882580 | -2.267894 | -3.164312 |
| C | -0.293324 | -4.975067 | -2.347357 |
| H | -1.286369 | -5.184210 | -0.476555 |
| H | 5.346740 | -1.697763 | -3.051136 |
| C | 3.577627 | 0.162721 | -3.832364 |
| C | 1.480559 | -0.955467 | -3.666008 |
| H | 7.279236 | -2.826837 | -2.111825 |
| C | 7.198086 | -4.130355 | -0.428900 |
| H | 6.832823 | -5.333418 | 1.315381 |
| C | -0.232794 | -4.336098 | -3.584134 |
| H | -1.165875 | -2.801545 | -4.764990 |
| H | 0.425805 | -5.739613 | -2.092962 |
| C | 3.064244 | 0.968015 | -4.835050 |
| H | 4.596933 | 0.319357 | -3.511477 |
| C | 0.962165 | -0.119395 | -4.632282 |
| H | 0.842221 | -1.721555 | -3.261644 |
| H | 8.253916 | -4.351844 | -0.442782 |
| C | 0.791423 | -4.784153 | -4.615974 |
| C | 1.742250 | 0.850486 | -5.255190 |
| H | 3.723023 | 1.692241 | -5.289402 |
| H | -0.077913 | -0.235700 | -4.890973 |
| C | -6.447923 | 0.837981 | -2.714523 |
| C | 0.448023 | -6.226499 | -5.020294 |
| C | 0.784609 | -3.913745 | -5.876023 |
| C | 2.203904 | -4.745080 | -4.020061 |
| C | 1.125814 | 1.705527 | -6.348791 |
| C | -7.028642 | 1.893979 | -2.021825 |
| C | -5.059002 | 0.714706 | -2.772122 |
| H | 1.148594 | -6.583618 | -5.772461 |
| H | -0.557047 | -6.272604 | -5.434379 |
| H | 0.494424 | -6.893214 | -4.163077 |
| H | 1.546601 | -4.271974 | -6.565989 |
| H | 1.008089 | -2.877281 | -5.634889 |
| H | -0.175262 | -3.965756 | -6.384096 |
| H | 2.287767 | -5.397758 | -3.156398 |
| H | 2.457011 | -3.734285 | -3.712533 |
| H | 2.930261 | -5.070474 | -4.762647 |
| C | 0.589242 | 0.777388 | -7.448970 |
| C | -0.031834 | 2.526366 | -5.760326 |
| C | 2.131385 | 2.669342 | -6.985937 |
| C | -6.221361 | 2.802372 | -1.343617 |
| C | -4.234920 | 1.633080 | -2.118063 |
| H | 0.215540 | 1.364264 | -8.285406 |
| H | -0.223163 | 0.161221 | -7.076730 |
| H | 1.379702 | 0.123739 | -7.812683 |
| H | -0.595486 | 2.998176 | -6.562838 |
| H | 0.357915 | 3.307668 | -5.111906 |
| H | -0.710613 | 1.908136 | -5.178185 |
| H | 2.952199 | 2.125993 | -7.448581 |
| H | 2.533365 | 3.365074 | -6.252610 |
| H | 1.634505 | 3.250204 | -7.760168 |
| C | -4.837947 | 2.663290 | -1.390641 |
| C | 4.817668 | 0.184379 | 0.357380 |
| C | 3.922239 | -0.066345 | 1.400106 |
| C | 6.076613 | -0.401377 | 0.319183 |
| C | 4.314072 | -0.956620 | 2.401994 |
| C | 6.464532 | -1.266139 | 1.340256 |
| C | 5.574314 | -1.557962 | 2.367217 |
| H | 3.931815 | 4.657665 | -2.260630 |
| H | 1.886275 | 4.433243 | -3.389697 |
| H | 1.135889 | 2.160674 | -1.420380 |
| N | 2.749644 | 4.292349 | -0.564831 |
| H | 2.620486 | 3.477524 | 0.068581 |
| S | 3.610761 | 5.444480 | 0.315328 |
| O | 2.729341 | 5.874491 | 1.386435 |
| O | 4.185114 | 6.386631 | -0.624474 |
| C | 4.907441 | 4.445268 | 1.034576 |
| C | 5.991641 | 4.069953 | 0.240055 |
| C | 4.720382 | 3.931841 | 2.315215 |
| C | 6.886450 | 3.120032 | 0.721226 |
| H | 6.127115 | 4.506274 | -0.752267 |
| C | 5.620845 | 2.992654 | 2.805588 |
| H | 3.855317 | 4.234338 | 2.906016 |
| C | 6.673111 | 2.591929 | 1.991584 |
| H | 7.731717 | 2.775345 | 0.125102 |
| H | 5.496566 | 2.548386 | 3.793471 |
| N | 7.580978 | 1.536581 | 2.481064 |
| O | 7.338427 | 1.048229 | 3.562332 |
| O | 8.495982 | 1.208152 | 1.759079 |
| F | 3.533171 | -1.269021 | 3.411000 |
| F | 5.933410 | -2.389146 | 3.326816 |
| F | 7.664674 | -1.800190 | 1.334381 |
| F | 4.502736 | 1.002067 | -0.635794 |
| F | 6.911900 | -0.112873 | -0.664324 |
| F | -8.339036 | 2.036897 | -2.011583 |
| F | -6.768465 | 3.806996 | -0.679738 |
| F | -4.119740 | 3.547171 | -0.724673 |
| F | -4.581723 | -0.291815 | -3.469662 |
| F | -7.217382 | -0.034154 | -3.344599 |
| Charge: |