| Title: | Hydroamination_R_second_TS43 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490597 |
| Program: | GRRM 26 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_R_second_TS43 | |||
| C | 0.449823 | 4.144250 | -1.017610 |
| C | 0.962863 | 3.175185 | -2.011152 |
| C | 2.141987 | 3.640573 | -2.847061 |
| C | 3.353056 | 3.841640 | -1.924508 |
| H | 0.059476 | 3.022999 | -2.644424 |
| H | 2.368361 | 2.872191 | -3.602098 |
| H | 3.909281 | 2.896814 | -1.818773 |
| C | 0.089960 | 5.520454 | -1.392330 |
| C | 0.979142 | 6.494476 | -1.873657 |
| C | -1.279387 | 5.834960 | -1.287399 |
| C | 0.507674 | 7.748982 | -2.245903 |
| H | 2.052700 | 6.308703 | -1.888516 |
| C | -1.745217 | 7.078877 | -1.700165 |
| H | -1.986074 | 5.078410 | -0.941749 |
| C | -0.854345 | 8.040728 | -2.174012 |
| H | 1.217695 | 8.507317 | -2.585623 |
| H | -2.814750 | 7.296819 | -1.641344 |
| H | -1.220150 | 9.025678 | -2.477375 |
| C | -0.101291 | 3.612831 | 0.232824 |
| H | -0.487129 | 4.384447 | 0.911355 |
| H | 0.644943 | 2.982139 | 0.742421 |
| H | -5.361497 | -0.226135 | 5.545251 |
| C | -4.667081 | -0.665249 | 4.831202 |
| C | -3.444133 | -1.227144 | 5.566472 |
| H | -5.190758 | -1.443056 | 4.283763 |
| H | -4.365793 | 0.105954 | 4.127569 |
| C | -2.472374 | -1.853256 | 4.577273 |
| C | -2.815473 | -0.091795 | 6.379585 |
| C | -3.895344 | -2.327117 | 6.540380 |
| C | -2.097670 | 1.728399 | 3.101579 |
| C | -1.124577 | -1.517167 | 4.524722 |
| C | -2.912810 | -2.856834 | 3.716538 |
| H | -1.982133 | -0.452505 | 6.977681 |
| H | -3.559791 | 0.320244 | 7.058704 |
| H | -2.471741 | 0.710051 | 5.730830 |
| H | -4.580278 | -1.917010 | 7.279800 |
| H | -3.036013 | -2.745767 | 7.060025 |
| H | -4.400621 | -3.132363 | 6.013423 |
| C | -3.152045 | 2.333517 | 2.417360 |
| C | -1.091731 | 2.484969 | 3.664522 |
| H | -2.064322 | 0.658082 | 3.217472 |
| C | -0.242160 | -2.177269 | 3.688349 |
| H | -0.727374 | -0.735037 | 5.150395 |
| C | -2.041318 | -3.521067 | 2.879054 |
| H | -3.953735 | -3.144331 | 3.702215 |
| C | -4.261099 | 1.543561 | 1.862894 |
| C | -3.145378 | 3.722639 | 2.317764 |
| C | -1.095004 | 3.876060 | 3.594370 |
| H | -0.291132 | 1.964978 | 4.166270 |
| C | -0.683337 | -3.208800 | 2.866462 |
| H | 0.798005 | -1.892953 | 3.699223 |
| H | -2.421853 | -4.288598 | 2.220461 |
| C | -4.044901 | 0.244909 | 1.341302 |
| C | -5.555996 | 2.012487 | 1.882746 |
| C | -2.140803 | 4.475554 | 2.899970 |
| H | -3.928430 | 4.227232 | 1.772411 |
| C | -0.006587 | 4.656958 | 4.308883 |
| C | 0.238566 | -3.993161 | 2.033722 |
| O | -2.743832 | -0.264619 | 1.316754 |
| C | -5.070331 | -0.554650 | 0.883637 |
| H | -5.768910 | 2.977334 | 2.317991 |
| C | -6.627502 | 1.268491 | 1.353269 |
| H | -2.191191 | 5.548961 | 2.805365 |
| C | -0.156070 | 6.172164 | 4.148082 |
| C | -0.095204 | 4.319792 | 5.806530 |
| C | 1.374599 | 4.254406 | 3.770542 |
| C | 1.258040 | -3.370850 | 1.282033 |
| C | 0.128090 | -5.360947 | 1.940427 |
| P | -2.062648 | -0.333032 | -0.142303 |
| C | -6.387867 | -0.026370 | 0.822104 |
| C | -4.761567 | -1.954455 | 0.513799 |
| C | -7.944427 | 1.778602 | 1.336980 |
| H | -0.088063 | 6.463345 | 3.102449 |
| H | 0.650643 | 6.671003 | 4.680571 |
| H | -1.099643 | 6.521774 | 4.561876 |
| H | 0.617611 | 4.918905 | 6.369296 |
| H | 0.124636 | 3.271185 | 5.983641 |
| H | -1.094301 | 4.529781 | 6.183988 |
| H | 2.141399 | 4.619710 | 4.452608 |
| H | 1.544761 | 4.703106 | 2.793994 |
| H | 1.477563 | 3.176420 | 3.674286 |
| O | 1.406072 | -1.982475 | 1.355367 |
| C | 2.106075 | -4.059956 | 0.446917 |
| H | -0.630126 | -5.873548 | 2.514786 |
| C | 0.971737 | -6.121006 | 1.107620 |
| O | -3.170867 | -1.100696 | -1.033580 |
| N | -0.785249 | -1.202212 | 0.088619 |
| N | -1.943837 | 1.123935 | -0.790158 |
| C | -7.458168 | -0.727635 | 0.227325 |
| C | -5.381745 | -3.051067 | 1.176829 |
| C | -3.777059 | -2.200345 | -0.415968 |
| H | -8.122873 | 2.757006 | 1.757752 |
| C | -8.967290 | 1.060436 | 0.784806 |
| P | 0.771045 | -1.149567 | 0.125797 |
| C | 3.059892 | -3.306454 | -0.398612 |
| C | 1.971947 | -5.473008 | 0.333807 |
| C | 0.819114 | -7.520179 | 0.998484 |
| S | -2.427805 | 1.559357 | -2.235850 |
| H | -0.906589 | 2.893616 | -0.055780 |
| C | -8.717456 | -0.194754 | 0.208622 |
| H | -7.266274 | -1.692033 | -0.218299 |
| C | -6.348293 | -2.890224 | 2.192231 |
| C | -4.971432 | -4.367922 | 0.836448 |
| C | -3.335987 | -3.500432 | -0.743335 |
| H | -9.969366 | 1.460484 | 0.770464 |
| O | 1.216941 | -2.001117 | -1.166408 |
| N | 1.518764 | 0.269133 | 0.182617 |
| C | 2.569354 | -2.339544 | -1.250913 |
| C | 4.452996 | -3.586366 | -0.394395 |
| C | 2.750699 | -6.253191 | -0.546831 |
| H | 0.062212 | -8.002988 | 1.599669 |
| C | 1.600512 | -8.249144 | 0.147487 |
| O | -2.043310 | 2.956184 | -2.449752 |
| O | -2.082759 | 0.622570 | -3.291718 |
| H | -9.527546 | -0.736418 | -0.255160 |
| H | -6.652094 | -1.895477 | 2.478375 |
| C | -6.898687 | -3.974825 | 2.818508 |
| C | -5.569257 | -5.465065 | 1.493586 |
| C | -3.955549 | -4.558108 | -0.119415 |
| C | -2.244419 | -3.723170 | -1.701213 |
| S | 2.319275 | 0.817009 | 1.422703 |
| C | 3.369098 | -1.718737 | -2.243875 |
| C | 5.275189 | -2.962818 | -1.369216 |
| C | 5.051651 | -4.435237 | 0.560370 |
| C | 2.568347 | -7.606029 | -0.637528 |
| H | 3.497220 | -5.771327 | -1.158600 |
| H | 1.474329 | -9.318544 | 0.067493 |
| H | -7.633953 | -3.832489 | 3.596706 |
| C | -6.513952 | -5.275445 | 2.461893 |
| H | -5.256067 | -6.461899 | 1.218395 |
| H | -3.653578 | -5.567389 | -0.359863 |
| C | -2.172397 | -3.042284 | -2.911445 |
| C | -1.269579 | -4.680869 | -1.429301 |
| O | 1.707320 | 0.602554 | 2.719892 |
| O | 2.693361 | 2.214180 | 1.139127 |
| C | 4.700496 | -2.070399 | -2.293802 |
| C | 2.785378 | -0.799788 | -3.233621 |
| C | 6.653981 | -3.267267 | -1.394103 |
| C | 6.394548 | -4.691840 | 0.521332 |
| H | 4.432971 | -4.874528 | 1.328245 |
| H | 3.170898 | -8.186795 | -1.320234 |
| H | -6.963209 | -6.120085 | 2.962636 |
| C | -1.187396 | -3.347788 | -3.833584 |
| H | -2.899001 | -2.283770 | -3.154541 |
| C | -0.290669 | -4.977190 | -2.354657 |
| H | -1.273820 | -5.196421 | -0.479695 |
| H | 5.334755 | -1.664304 | -3.067226 |
| C | 3.552969 | 0.203409 | -3.821443 |
| C | 1.465814 | -0.935116 | -3.667816 |
| H | 7.271691 | -2.801096 | -2.147356 |
| C | 7.199858 | -4.118489 | -0.474867 |
| H | 6.844130 | -5.335130 | 1.261943 |
| C | -0.238565 | -4.334172 | -3.589773 |
| H | -1.185937 | -2.801826 | -4.762514 |
| H | 0.433548 | -5.738671 | -2.105685 |
| C | 3.032199 | 1.015668 | -4.814613 |
| H | 4.572014 | 0.362754 | -3.500820 |
| C | 0.939669 | -0.092074 | -4.623667 |
| H | 0.835118 | -1.712697 | -3.273161 |
| H | 8.255686 | -4.339300 | -0.495871 |
| C | 0.784331 | -4.772594 | -4.627024 |
| C | 1.710184 | 0.893664 | -5.233701 |
| H | 3.686127 | 1.747621 | -5.263795 |
| H | -0.098763 | -0.215827 | -4.885251 |
| C | -6.457627 | 0.828931 | -2.703424 |
| C | 0.448354 | -6.215793 | -5.034514 |
| C | 0.766990 | -3.898289 | -5.884286 |
| C | 2.198901 | -4.726453 | -4.036597 |
| C | 1.085802 | 1.753988 | -6.318664 |
| C | -7.031070 | 1.889492 | -2.011927 |
| C | -5.069192 | 0.701101 | -2.769738 |
| H | 1.148122 | -6.566031 | -5.790625 |
| H | -0.558042 | -6.266897 | -5.444767 |
| H | 0.502396 | -6.884967 | -4.179661 |
| H | 1.528580 | -4.249432 | -6.578302 |
| H | 0.984759 | -2.861121 | -5.640955 |
| H | -0.194464 | -3.954909 | -6.388862 |
| H | 2.290279 | -5.381357 | -3.175408 |
| H | 2.446991 | -3.715069 | -3.726883 |
| H | 2.924261 | -5.044901 | -4.783131 |
| C | 0.588981 | 0.829232 | -7.440662 |
| C | -0.102826 | 2.534072 | -5.735934 |
| C | 2.074128 | 2.753032 | -6.927888 |
| C | -6.216230 | 2.799103 | -1.344195 |
| C | -4.237340 | 1.620090 | -2.126246 |
| H | 0.205998 | 1.419032 | -8.270731 |
| H | -0.207774 | 0.182286 | -7.087192 |
| H | 1.402597 | 0.206104 | -7.807098 |
| H | -0.666299 | 3.001640 | -6.540828 |
| H | 0.245032 | 3.317813 | -5.066763 |
| H | -0.774314 | 1.889342 | -5.175219 |
| H | 2.910675 | 2.238448 | -7.395395 |
| H | 2.454213 | 3.443281 | -6.178062 |
| H | 1.569310 | 3.337714 | -7.693946 |
| C | -4.834265 | 2.654839 | -1.401241 |
| C | 4.806201 | 0.203469 | 0.366145 |
| C | 3.908618 | -0.049794 | 1.406116 |
| C | 6.060565 | -0.391648 | 0.322798 |
| C | 4.295289 | -0.948683 | 2.402651 |
| C | 6.441770 | -1.268494 | 1.336027 |
| C | 5.550897 | -1.559104 | 2.362812 |
| H | 4.032274 | 4.605332 | -2.331168 |
| H | 1.897979 | 4.572208 | -3.383242 |
| H | 1.163671 | 2.204066 | -1.523739 |
| N | 2.875129 | 4.277676 | -0.611329 |
| H | 2.708415 | 3.471948 | 0.020154 |
| S | 3.756237 | 5.414701 | 0.251247 |
| O | 2.880678 | 5.906863 | 1.293846 |
| O | 4.375728 | 6.308187 | -0.714096 |
| C | 5.016919 | 4.396522 | 1.007251 |
| C | 6.111121 | 3.988917 | 0.243336 |
| C | 4.788589 | 3.903000 | 2.289167 |
| C | 6.978684 | 3.032549 | 0.759979 |
| H | 6.276068 | 4.407917 | -0.752103 |
| C | 5.659435 | 2.954082 | 2.813646 |
| H | 3.915707 | 4.232098 | 2.854139 |
| C | 6.725798 | 2.526200 | 2.032042 |
| H | 7.832838 | 2.666287 | 0.190119 |
| H | 5.504150 | 2.525394 | 3.804094 |
| N | 7.606313 | 1.466316 | 2.559267 |
| O | 7.335514 | 1.002926 | 3.644782 |
| O | 8.529594 | 1.109240 | 1.861490 |
| F | 3.513552 | -1.262115 | 3.410427 |
| F | 5.904090 | -2.400095 | 3.315839 |
| F | 7.636687 | -1.813715 | 1.324310 |
| F | 4.497554 | 1.033595 | -0.618641 |
| F | 6.899004 | -0.100088 | -0.657293 |
| F | -8.340611 | 2.035989 | -1.992696 |
| F | -6.754797 | 3.807831 | -0.679534 |
| F | -4.110144 | 3.542580 | -0.741241 |
| F | -4.600535 | -0.310788 | -3.464560 |
| F | -7.233200 | -0.044118 | -3.323545 |
| Charge: |