| Title: | Hydroamination_R_second_TS99 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490602 |
| Program: | GRRM 26 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_R_second_TS99 | |||
| C | 0.466770 | 4.149952 | -1.108161 |
| C | 0.927938 | 3.069303 | -2.021688 |
| C | 2.146836 | 3.484841 | -2.839791 |
| C | 3.304291 | 3.808998 | -1.887479 |
| H | 0.062664 | 2.856621 | -2.677044 |
| H | 2.428576 | 2.666583 | -3.520397 |
| H | 3.927792 | 2.917922 | -1.716156 |
| C | 0.153278 | 5.480356 | -1.642865 |
| C | 0.330440 | 6.629567 | -0.853035 |
| C | -0.395620 | 5.609558 | -2.931414 |
| C | -0.000008 | 7.882207 | -1.355663 |
| H | 0.787700 | 6.545600 | 0.135671 |
| C | -0.756171 | 6.863193 | -3.413333 |
| H | -0.606047 | 4.721453 | -3.529201 |
| C | -0.548740 | 8.001046 | -2.633554 |
| H | 0.172279 | 8.771753 | -0.744442 |
| H | -1.206633 | 6.949687 | -4.405521 |
| H | -0.820038 | 8.986620 | -3.022538 |
| C | -0.080332 | 3.789223 | 0.207536 |
| H | -0.242563 | 4.649578 | 0.872000 |
| H | 0.475422 | 2.984178 | 0.705324 |
| H | -5.327225 | -0.236695 | 5.562506 |
| C | -4.639247 | -0.678754 | 4.844035 |
| C | -3.417094 | -1.251936 | 5.571525 |
| H | -5.171162 | -1.450795 | 4.296557 |
| H | -4.334663 | 0.092241 | 4.141617 |
| C | -2.453414 | -1.878247 | 4.574751 |
| C | -2.777990 | -0.123197 | 6.385659 |
| C | -3.870582 | -2.353589 | 6.542304 |
| C | -2.000885 | 1.677988 | 3.108724 |
| C | -1.103681 | -1.550318 | 4.520798 |
| C | -2.903460 | -2.871336 | 3.706895 |
| H | -1.945730 | -0.491189 | 6.980882 |
| H | -3.517634 | 0.293135 | 7.067335 |
| H | -2.430024 | 0.676603 | 5.736378 |
| H | -4.550712 | -1.943185 | 7.286003 |
| H | -3.011673 | -2.779332 | 7.056902 |
| H | -4.382052 | -3.153596 | 6.013327 |
| C | -3.064896 | 2.305382 | 2.463453 |
| C | -0.972933 | 2.410184 | 3.669683 |
| H | -1.972491 | 0.605177 | 3.199496 |
| C | -0.229199 | -2.206978 | 3.673858 |
| H | -0.698843 | -0.776949 | 5.152278 |
| C | -2.039558 | -3.532603 | 2.858990 |
| H | -3.946113 | -3.152547 | 3.694468 |
| C | -4.192120 | 1.539030 | 1.912314 |
| C | -3.052096 | 3.698016 | 2.406157 |
| C | -0.967751 | 3.800938 | 3.639155 |
| H | -0.168289 | 1.863433 | 4.130589 |
| C | -0.680273 | -3.226989 | 2.843017 |
| H | 0.812438 | -1.928447 | 3.682515 |
| H | -2.427314 | -4.291642 | 2.194759 |
| C | -4.000924 | 0.247219 | 1.364410 |
| C | -5.481298 | 2.021848 | 1.962798 |
| C | -2.034248 | 4.423794 | 2.994610 |
| H | -3.841813 | 4.223747 | 1.891239 |
| C | 0.093685 | 4.597883 | 4.380074 |
| C | 0.237780 | -4.006503 | 2.001807 |
| O | -2.707819 | -0.278213 | 1.309908 |
| C | -5.043620 | -0.532162 | 0.910070 |
| H | -5.676153 | 2.980810 | 2.418837 |
| C | -6.570261 | 1.300248 | 1.438049 |
| H | -2.091048 | 5.500681 | 2.948141 |
| C | 0.470267 | 5.896809 | 3.658702 |
| C | -0.497334 | 4.945686 | 5.757119 |
| C | 1.379014 | 3.782826 | 4.573003 |
| C | 1.258206 | -3.378932 | 1.255654 |
| C | 0.128266 | -5.373682 | 1.900577 |
| P | -2.050938 | -0.325801 | -0.161641 |
| C | -6.355244 | 0.012823 | 0.879181 |
| C | -4.757688 | -1.930808 | 0.518178 |
| C | -7.881279 | 1.825518 | 1.453660 |
| H | 0.975705 | 5.687757 | 2.719762 |
| H | 1.155838 | 6.468936 | 4.281193 |
| H | -0.394084 | 6.526259 | 3.468091 |
| H | 0.235196 | 5.477956 | 6.360234 |
| H | -0.789706 | 4.040590 | 6.285122 |
| H | -1.377796 | 5.574753 | 5.646367 |
| H | 2.171226 | 4.437437 | 4.933042 |
| H | 1.691275 | 3.326672 | 3.635253 |
| H | 1.243143 | 2.994628 | 5.308890 |
| O | 1.400852 | -1.990598 | 1.330433 |
| C | 2.114940 | -4.064144 | 0.426738 |
| H | -0.632190 | -5.889610 | 2.469013 |
| C | 0.977277 | -6.129039 | 1.068801 |
| O | -3.177912 | -1.080067 | -1.042206 |
| N | -0.778563 | -1.214137 | 0.033321 |
| N | -1.931545 | 1.137366 | -0.788820 |
| C | -7.443519 | -0.664585 | 0.289247 |
| C | -5.384076 | -3.027242 | 1.176101 |
| C | -3.784473 | -2.177955 | -0.423525 |
| H | -8.040918 | 2.798064 | 1.895022 |
| C | -8.921613 | 1.129949 | 0.905362 |
| P | 0.775809 | -1.156951 | 0.095220 |
| C | 3.076087 | -3.307617 | -0.407395 |
| C | 1.984451 | -5.476976 | 0.307567 |
| C | 0.825982 | -7.527567 | 0.950782 |
| S | -2.437880 | 1.594297 | -2.217855 |
| H | -1.074660 | 3.361363 | -0.060156 |
| C | -8.696545 | -0.117119 | 0.301870 |
| H | -7.270314 | -1.622523 | -0.177590 |
| C | -6.341141 | -2.866918 | 2.200622 |
| C | -4.991167 | -4.345143 | 0.819695 |
| C | -3.354807 | -3.479583 | -0.760079 |
| H | -9.918963 | 1.541852 | 0.915201 |
| O | 1.241401 | -2.002716 | -1.194476 |
| N | 1.518651 | 0.264620 | 0.166622 |
| C | 2.592993 | -2.343602 | -1.267200 |
| C | 4.469708 | -3.583388 | -0.384815 |
| C | 2.773506 | -6.252530 | -0.567891 |
| H | 0.063183 | -8.013684 | 1.541761 |
| C | 1.616194 | -8.252022 | 0.103999 |
| O | -2.070107 | 2.998293 | -2.417453 |
| O | -2.092368 | 0.681406 | -3.296573 |
| H | -9.520639 | -0.640275 | -0.158532 |
| H | -6.631660 | -1.872255 | 2.500189 |
| C | -6.900074 | -3.951856 | 2.818709 |
| C | -5.597372 | -5.442558 | 1.468646 |
| C | -3.981148 | -4.536600 | -0.141886 |
| C | -2.262322 | -3.707552 | -1.715811 |
| S | 2.286227 | 0.809615 | 1.428044 |
| C | 3.400795 | -1.733313 | -2.260691 |
| C | 5.301749 | -2.961667 | -1.352205 |
| C | 5.059006 | -4.425168 | 0.581866 |
| C | 2.592506 | -7.604983 | -0.667126 |
| H | 3.526618 | -5.767424 | -1.168976 |
| H | 1.490826 | -9.320993 | 0.017034 |
| H | -7.628245 | -3.809314 | 3.603556 |
| C | -6.533579 | -5.252927 | 2.445090 |
| H | -5.297413 | -6.439799 | 1.180382 |
| H | -3.688552 | -5.546613 | -0.390838 |
| C | -1.295824 | -4.672435 | -1.439054 |
| C | -2.178731 | -3.026636 | -2.925101 |
| O | 1.656809 | 0.567835 | 2.710999 |
| O | 2.648565 | 2.215324 | 1.170574 |
| C | 4.733609 | -2.081924 | -2.292803 |
| C | 2.824682 | -0.831834 | -3.270861 |
| C | 6.682538 | -3.257588 | -1.355420 |
| C | 6.403888 | -4.673628 | 0.563739 |
| H | 4.431516 | -4.864641 | 1.342478 |
| H | 3.202681 | -8.182322 | -1.345965 |
| H | -6.989679 | -6.097770 | 2.939320 |
| C | -0.315276 | -4.977364 | -2.359626 |
| H | -1.308132 | -5.187094 | -0.489046 |
| C | -1.192551 | -3.341626 | -3.843116 |
| H | -2.897434 | -2.261197 | -3.170483 |
| H | 5.375091 | -1.683995 | -3.064434 |
| C | 3.601173 | 0.151561 | -3.880324 |
| C | 1.504360 | -0.965082 | -3.703857 |
| H | 7.308258 | -2.792111 | -2.102514 |
| C | 7.220265 | -4.099756 | -0.423100 |
| H | 6.846515 | -5.310819 | 1.313782 |
| C | -0.253762 | -4.336616 | -3.595455 |
| H | 0.402164 | -5.744007 | -2.106681 |
| H | -1.182338 | -2.796670 | -4.772647 |
| C | 3.088958 | 0.945246 | -4.892941 |
| H | 4.619885 | 0.312917 | -3.559771 |
| C | 0.986961 | -0.139840 | -4.679926 |
| H | 0.864985 | -1.726087 | -3.291691 |
| H | 8.277744 | -4.313660 | -0.427145 |
| C | 0.768182 | -4.787524 | -4.628385 |
| C | 1.767362 | 0.823017 | -5.313097 |
| H | 3.747550 | 1.665460 | -5.353689 |
| H | -0.052719 | -0.259443 | -4.939085 |
| C | -6.467718 | 0.855714 | -2.663587 |
| C | 0.423523 | -6.230761 | -5.028613 |
| C | 0.759063 | -3.920901 | -5.890995 |
| C | 2.181737 | -4.747918 | -4.034949 |
| C | 1.150988 | 1.668170 | -6.414234 |
| C | -7.037156 | 1.904723 | -1.951081 |
| C | -5.079901 | 0.731221 | -2.741886 |
| H | 1.122165 | -6.589613 | -5.781759 |
| H | -0.582570 | -6.277568 | -5.440123 |
| H | 0.471995 | -6.895769 | -4.170217 |
| H | 1.517244 | -4.283591 | -6.582849 |
| H | 0.986759 | -2.884421 | -5.654248 |
| H | -0.203041 | -3.971682 | -6.394978 |
| H | 2.266141 | -5.398425 | -3.169677 |
| H | 2.436498 | -3.736649 | -3.730311 |
| H | 2.906618 | -5.075885 | -4.777869 |
| C | 0.612166 | 0.731227 | -7.505714 |
| C | -0.004542 | 2.495901 | -5.831166 |
| C | 2.157172 | 2.625273 | -7.060343 |
| C | -6.219197 | 2.804890 | -1.274644 |
| C | -4.245659 | 1.641421 | -2.089600 |
| H | 0.238015 | 1.311371 | -8.346608 |
| H | -0.200409 | 0.118823 | -7.127649 |
| H | 1.401613 | 0.073842 | -7.864817 |
| H | -0.566105 | 2.965094 | -6.636655 |
| H | 0.388259 | 3.279369 | -5.187163 |
| H | -0.685905 | 1.883227 | -5.246090 |
| H | 2.977349 | 2.077026 | -7.518282 |
| H | 2.559940 | 3.326975 | -6.333164 |
| H | 1.660685 | 3.199721 | -7.839581 |
| C | -4.836818 | 2.664117 | -1.342028 |
| C | 4.785987 | 0.211669 | 0.390639 |
| C | 3.885071 | -0.042186 | 1.427384 |
| C | 6.045700 | -0.371705 | 0.357037 |
| C | 4.273341 | -0.933893 | 2.429295 |
| C | 6.428219 | -1.242051 | 1.375503 |
| C | 5.534091 | -1.535102 | 2.398508 |
| H | 3.935312 | 4.610126 | -2.297765 |
| H | 1.910238 | 4.367861 | -3.454920 |
| H | 1.113721 | 2.143515 | -1.449113 |
| N | 2.738271 | 4.260079 | -0.610580 |
| H | 2.596994 | 3.455072 | 0.032765 |
| S | 3.585854 | 5.427449 | 0.264611 |
| O | 2.678060 | 5.897291 | 1.295758 |
| O | 4.200624 | 6.335831 | -0.682718 |
| C | 4.843036 | 4.437009 | 1.058203 |
| C | 5.945163 | 4.014072 | 0.314340 |
| C | 4.605545 | 3.979488 | 2.351328 |
| C | 6.808008 | 3.071307 | 0.862348 |
| H | 6.118574 | 4.407294 | -0.690083 |
| C | 5.470993 | 3.043485 | 2.906713 |
| H | 3.728118 | 4.325026 | 2.899862 |
| C | 6.541829 | 2.594796 | 2.143299 |
| H | 7.666368 | 2.690174 | 0.308670 |
| H | 5.305202 | 2.637981 | 3.905225 |
| N | 7.413155 | 1.542015 | 2.700219 |
| O | 7.115965 | 1.084516 | 3.780919 |
| O | 8.356086 | 1.184853 | 2.028940 |
| F | 3.489046 | -1.250575 | 3.433941 |
| F | 5.887871 | -2.370486 | 3.356260 |
| F | 7.627280 | -1.778475 | 1.371557 |
| F | 4.473610 | 1.032570 | -0.601389 |
| F | 6.888119 | -0.075679 | -0.618544 |
| F | -8.347112 | 2.049210 | -1.920883 |
| F | -6.755455 | 3.803625 | -0.593240 |
| F | -4.108189 | 3.539216 | -0.675369 |
| F | -4.613280 | -0.268376 | -3.456466 |
| F | -7.247280 | -0.008577 | -3.292139 |
| Charge: |