| Title: | Hydroamination_R_second_TS73 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490601 |
| Program: | GRRM 26 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_R_second_TS73 | |||
| C | 0.257475 | 4.139643 | -0.614715 |
| C | 0.553832 | 3.385201 | -1.864730 |
| C | 1.938371 | 3.702915 | -2.427920 |
| C | 2.943517 | 3.229977 | -1.392590 |
| H | -0.254220 | 3.626429 | -2.577166 |
| H | 2.087369 | 3.174835 | -3.382303 |
| H | 2.907165 | 2.134638 | -1.300558 |
| C | 0.115798 | 5.592554 | -0.657830 |
| C | 0.149523 | 6.355282 | 0.525050 |
| C | -0.113525 | 6.255944 | -1.880862 |
| C | -0.012681 | 7.733678 | 0.484167 |
| H | 0.362397 | 5.872978 | 1.478182 |
| C | -0.298992 | 7.630984 | -1.915249 |
| H | -0.192488 | 5.689044 | -2.809378 |
| C | -0.240232 | 8.373172 | -0.734374 |
| H | 0.044126 | 8.313633 | 1.408758 |
| H | -0.494673 | 8.127829 | -2.868727 |
| H | -0.374823 | 9.458153 | -0.765011 |
| C | -0.271236 | 3.393924 | 0.536488 |
| H | -0.211943 | 3.923903 | 1.496639 |
| H | 0.151342 | 2.383602 | 0.609795 |
| H | -4.841898 | -1.449368 | 5.972903 |
| C | -4.198375 | -1.711090 | 5.134749 |
| C | -3.282801 | -2.870468 | 5.537211 |
| H | -4.832988 | -1.988688 | 4.297208 |
| H | -3.619650 | -0.830095 | 4.867373 |
| C | -2.333899 | -3.278756 | 4.422316 |
| C | -2.465889 | -2.426850 | 6.759141 |
| C | -4.160174 | -4.076778 | 5.900839 |
| C | -2.108302 | 1.559149 | 3.232355 |
| C | -1.379956 | -4.267351 | 4.655040 |
| C | -2.368743 | -2.710580 | 3.156141 |
| H | -1.863231 | -3.239852 | 7.153727 |
| H | -3.130866 | -2.083671 | 7.549272 |
| H | -1.801252 | -1.610450 | 6.485985 |
| H | -4.861678 | -3.808361 | 6.688165 |
| H | -3.557003 | -4.910466 | 6.250269 |
| H | -4.723081 | -4.403555 | 5.028677 |
| C | -3.152724 | 2.226264 | 2.592633 |
| C | -1.119790 | 2.258975 | 3.890602 |
| H | -2.068319 | 0.482350 | 3.239982 |
| C | -0.487905 | -4.652037 | 3.675657 |
| H | -1.320453 | -4.746951 | 5.620688 |
| C | -1.477044 | -3.087149 | 2.168864 |
| H | -3.093730 | -1.952679 | 2.914526 |
| C | -4.259199 | 1.477652 | 1.978707 |
| C | -3.150303 | 3.617944 | 2.623441 |
| C | -1.130453 | 3.651374 | 3.958199 |
| H | -0.332126 | 1.690709 | 4.358804 |
| C | -0.515018 | -4.054680 | 2.418295 |
| H | 0.256326 | -5.405173 | 3.892790 |
| H | -1.534589 | -2.623223 | 1.197706 |
| C | -4.020169 | 0.258769 | 1.301105 |
| C | -5.565971 | 1.885142 | 2.121240 |
| C | -2.160629 | 4.313424 | 3.297190 |
| H | -3.925804 | 4.167520 | 2.111299 |
| C | -0.070994 | 4.360247 | 4.785930 |
| C | 0.447315 | -4.478948 | 1.388965 |
| O | -2.699875 | -0.162732 | 1.120896 |
| C | -5.042027 | -0.556929 | 0.861510 |
| H | -5.785758 | 2.792903 | 2.662979 |
| C | -6.638977 | 1.143897 | 1.589516 |
| H | -2.213563 | 5.390757 | 3.302209 |
| C | 1.333161 | 4.019340 | 4.264864 |
| C | -0.231988 | 5.883233 | 4.784496 |
| C | -0.210415 | 3.869025 | 6.236542 |
| C | 1.254249 | -3.543763 | 0.697221 |
| C | 0.609222 | -5.813068 | 1.107600 |
| P | -2.144963 | -0.145079 | -0.396635 |
| C | -6.381984 | -0.094125 | 0.943208 |
| C | -4.698413 | -1.917096 | 0.385705 |
| C | -7.974379 | 1.590016 | 1.698502 |
| H | 1.441904 | 2.957426 | 4.061623 |
| H | 2.075792 | 4.310186 | 5.006255 |
| H | 1.553483 | 4.557831 | 3.345605 |
| H | 0.556385 | 6.327742 | 5.388167 |
| H | -1.189436 | 6.177368 | 5.209464 |
| H | -0.146707 | 6.289567 | 3.779492 |
| H | 0.480541 | 4.406136 | 6.883117 |
| H | 0.006475 | 2.807636 | 6.310508 |
| H | -1.222889 | 4.038490 | 6.598445 |
| O | 1.131600 | -2.192090 | 1.022309 |
| C | 2.232181 | -3.938737 | -0.187900 |
| H | 0.002825 | -6.540572 | 1.627841 |
| C | 1.513257 | -6.260676 | 0.126235 |
| O | -3.312283 | -0.883266 | -1.236163 |
| N | -0.856272 | -1.028998 | -0.333157 |
| N | -2.081018 | 1.340870 | -0.954775 |
| C | -7.460551 | -0.806865 | 0.377893 |
| C | -5.171155 | -3.077506 | 1.061822 |
| C | -3.788626 | -2.056445 | -0.636028 |
| H | -8.164824 | 2.526053 | 2.202072 |
| C | -9.001136 | 0.865092 | 1.162450 |
| P | 0.676615 | -1.102972 | -0.081917 |
| C | 3.135430 | -2.959319 | -0.830578 |
| C | 2.341876 | -5.318698 | -0.537237 |
| C | 1.604526 | -7.626383 | -0.216309 |
| S | -2.675415 | 1.928411 | -2.299602 |
| H | -1.344476 | 3.249419 | 0.279994 |
| C | -8.739671 | -0.335262 | 0.483571 |
| H | -7.257511 | -1.729005 | -0.145845 |
| C | -6.061836 | -3.023491 | 2.153934 |
| C | -4.678301 | -4.344437 | 0.650131 |
| C | -3.269466 | -3.305306 | -1.041757 |
| H | -10.017821 | 1.217621 | 1.243123 |
| O | 1.238696 | -1.683988 | -1.474933 |
| N | 1.449402 | 0.242871 | 0.348604 |
| C | 2.608366 | -1.918864 | -1.562646 |
| C | 4.546805 | -3.129049 | -0.782021 |
| C | 3.206006 | -5.788437 | -1.549733 |
| H | 0.972399 | -8.330334 | 0.305184 |
| C | 2.461011 | -8.049183 | -1.192974 |
| O | -2.376412 | 3.358595 | -2.358772 |
| O | -2.350485 | 1.141259 | -3.478486 |
| H | -9.557060 | -0.882676 | 0.039736 |
| H | -6.432261 | -2.066454 | 2.487605 |
| C | -6.463041 | -4.165629 | 2.790817 |
| C | -5.117281 | -5.502749 | 1.326171 |
| C | -3.739117 | -4.424979 | -0.394767 |
| C | -2.230196 | -3.400647 | -2.075631 |
| S | 2.056373 | 0.500158 | 1.785577 |
| C | 3.387137 | -1.132604 | -2.452153 |
| C | 5.354912 | -2.309091 | -1.611257 |
| C | 5.172548 | -4.061886 | 0.071579 |
| C | 3.260088 | -7.117461 | -1.870320 |
| H | 3.823483 | -5.086385 | -2.087384 |
| H | 2.521941 | -9.094849 | -1.454882 |
| H | -7.147372 | -4.105925 | 3.624393 |
| C | -5.991611 | -5.418081 | 2.372120 |
| H | -4.740484 | -6.461413 | 1.000627 |
| H | -3.371984 | -5.398838 | -0.683325 |
| C | -2.264761 | -2.637573 | -3.237894 |
| C | -1.177967 | -4.301115 | -1.915901 |
| O | 1.264512 | 0.019783 | 2.899412 |
| O | 2.454755 | 1.916850 | 1.864411 |
| C | 4.745266 | -1.369265 | -2.463674 |
| C | 2.768351 | -0.185765 | -3.396084 |
| C | 6.755775 | -2.486854 | -1.589444 |
| C | 6.532948 | -4.204297 | 0.072900 |
| H | 4.561817 | -4.661402 | 0.729591 |
| H | 3.920521 | -7.454496 | -2.655440 |
| H | -6.319998 | -6.309442 | 2.885883 |
| C | -1.300108 | -2.798114 | -4.216245 |
| H | -3.057961 | -1.925746 | -3.401020 |
| C | -0.225357 | -4.459422 | -2.900857 |
| H | -1.101162 | -4.880818 | -1.007074 |
| H | 5.380145 | -0.839495 | -3.156771 |
| C | 3.509387 | 0.851863 | -3.961527 |
| C | 1.444168 | -0.321211 | -3.821617 |
| H | 7.365042 | -1.863719 | -2.227175 |
| C | 7.331582 | -3.417785 | -0.771596 |
| H | 7.001877 | -4.917139 | 0.733587 |
| C | -0.271230 | -3.723348 | -4.083304 |
| H | -1.378410 | -2.185904 | -5.099335 |
| H | 0.559437 | -5.183890 | -2.740266 |
| C | 2.964572 | 1.690005 | -4.919175 |
| H | 4.528503 | 1.024304 | -3.649370 |
| C | 0.890247 | 0.551839 | -4.734655 |
| H | 0.823647 | -1.118886 | -3.453649 |
| H | 8.402894 | -3.544489 | -0.757459 |
| C | 0.733434 | -4.005869 | -5.190181 |
| C | 1.637678 | 1.567846 | -5.322991 |
| H | 3.599319 | 2.452845 | -5.342410 |
| H | -0.152869 | 0.427645 | -4.978192 |
| C | -6.683257 | 1.006565 | -2.579141 |
| C | 0.450225 | -5.418528 | -5.725105 |
| C | 0.628117 | -3.015412 | -6.353464 |
| C | 2.165947 | -3.947825 | -4.645726 |
| C | 0.980847 | 2.476168 | -6.347142 |
| C | -7.260316 | 1.950189 | -1.737118 |
| C | -5.298783 | 0.972192 | -2.751208 |
| H | 1.139885 | -5.661407 | -6.530993 |
| H | -0.565867 | -5.479648 | -6.109177 |
| H | 0.563149 | -6.161581 | -4.939616 |
| H | 1.385693 | -3.251834 | -7.098603 |
| H | 0.795691 | -1.996688 | -6.012668 |
| H | -0.343710 | -3.077863 | -6.836791 |
| H | 2.326757 | -4.696036 | -3.875588 |
| H | 2.372918 | -2.968157 | -4.223874 |
| H | 2.876488 | -4.132626 | -5.449433 |
| C | 0.398028 | 1.609790 | -7.473342 |
| C | -0.150977 | 3.262902 | -5.668058 |
| C | 1.963680 | 3.472947 | -6.968780 |
| C | -6.449512 | 2.834622 | -1.031767 |
| C | -4.473952 | 1.869068 | -2.069654 |
| H | -0.001307 | 2.242261 | -8.263238 |
| H | -0.405966 | 0.980676 | -7.104687 |
| H | 1.169667 | 0.971690 | -7.899775 |
| H | -0.725987 | 3.802490 | -6.417730 |
| H | 0.263293 | 3.987788 | -4.970233 |
| H | -0.826020 | 2.608913 | -5.121582 |
| H | 2.772804 | 2.955329 | -7.479214 |
| H | 2.384153 | 4.136854 | -6.216525 |
| H | 1.442375 | 4.086408 | -7.700507 |
| C | -5.068695 | 2.781077 | -1.192990 |
| C | 4.681118 | 0.089970 | 0.987742 |
| C | 3.645188 | -0.371673 | 1.804587 |
| C | 5.946637 | -0.479456 | 1.022165 |
| C | 3.907346 | -1.455651 | 2.645589 |
| C | 6.207241 | -1.530039 | 1.896745 |
| C | 5.178485 | -2.034322 | 2.684035 |
| H | 3.972300 | 3.513733 | -1.667645 |
| H | 2.065831 | 4.784768 | -2.602248 |
| H | 0.466674 | 2.305303 | -1.669105 |
| N | 2.559510 | 3.790762 | -0.094190 |
| H | 2.426481 | 3.068466 | 0.644268 |
| S | 3.489459 | 5.035538 | 0.528582 |
| O | 2.801492 | 5.506344 | 1.716284 |
| O | 3.821947 | 5.922092 | -0.571404 |
| C | 4.972465 | 4.190510 | 1.058429 |
| C | 6.081351 | 4.160636 | 0.214364 |
| C | 4.941296 | 3.489834 | 2.264456 |
| C | 7.180018 | 3.382453 | 0.567562 |
| H | 6.080047 | 4.744216 | -0.709272 |
| C | 6.031212 | 2.698938 | 2.610087 |
| H | 4.060134 | 3.533117 | 2.906127 |
| C | 7.123414 | 2.653419 | 1.749743 |
| H | 8.068208 | 3.323883 | -0.062293 |
| H | 6.038285 | 2.112581 | 3.529681 |
| N | 8.259241 | 1.779842 | 2.098020 |
| O | 8.075392 | 0.951211 | 2.964100 |
| O | 9.294887 | 1.942732 | 1.497098 |
| F | 2.994456 | -1.976764 | 3.432690 |
| F | 5.414082 | -3.051789 | 3.493271 |
| F | 7.412300 | -2.047923 | 1.969263 |
| F | 4.498723 | 1.097634 | 0.147086 |
| F | 6.914347 | 0.005574 | 0.258630 |
| F | -8.571436 | 2.011604 | -1.613054 |
| F | -6.992993 | 3.735624 | -0.230200 |
| F | -4.346214 | 3.629078 | -0.484877 |
| F | -4.825278 | 0.067181 | -3.578498 |
| F | -7.454603 | 0.155867 | -3.235910 |
| Charge: |