| Title: | Hydroamination_S_second_TS65 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490668 |
| Program: | GRRM 26 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_second_TS65 | |||
| C | 0.216202 | 4.515209 | -1.097893 |
| C | -0.947874 | 5.286492 | -1.648877 |
| C | -1.576713 | 6.165409 | -0.578410 |
| C | -0.433026 | 6.968290 | 0.030965 |
| H | -1.634940 | 4.505066 | -2.022707 |
| H | -2.330411 | 6.843495 | -1.008608 |
| H | -0.094554 | 7.743427 | -0.675249 |
| C | 1.379588 | 4.273287 | -1.971370 |
| C | 2.082972 | 3.059417 | -1.884177 |
| C | 1.787874 | 5.227824 | -2.922094 |
| C | 3.177671 | 2.823534 | -2.709772 |
| H | 1.791874 | 2.282475 | -1.175962 |
| C | 2.886159 | 4.991323 | -3.738930 |
| H | 1.280068 | 6.189986 | -2.998536 |
| C | 3.586018 | 3.786512 | -3.629694 |
| H | 3.711242 | 1.877099 | -2.619823 |
| H | 3.200720 | 5.752089 | -4.458002 |
| H | 4.457499 | 3.601874 | -4.264775 |
| C | -0.096102 | 3.503711 | -0.052159 |
| H | 0.789055 | 3.207129 | 0.531482 |
| H | -0.916226 | 3.814816 | 0.612267 |
| H | -5.699477 | -0.063336 | 5.169975 |
| C | -4.940830 | -0.524639 | 4.540105 |
| C | -3.781224 | -1.035179 | 5.404624 |
| H | -5.407053 | -1.334116 | 3.986809 |
| H | -4.587846 | 0.217543 | 3.829103 |
| C | -2.717558 | -1.688433 | 4.534293 |
| C | -3.241288 | 0.143927 | 6.219356 |
| C | -4.305082 | -2.099256 | 6.381877 |
| C | -2.216311 | 1.663873 | 2.933683 |
| C | -1.372521 | -1.340881 | 4.591708 |
| C | -3.071530 | -2.726982 | 3.675437 |
| H | -2.461205 | -0.177738 | 6.905132 |
| H | -4.048245 | 0.573634 | 6.810363 |
| H | -2.849578 | 0.921283 | 5.567749 |
| H | -5.059753 | -1.669708 | 7.037758 |
| H | -3.491212 | -2.481110 | 6.994701 |
| H | -4.749739 | -2.934414 | 5.846964 |
| C | -3.178663 | 2.297600 | 2.147955 |
| C | -1.248665 | 2.388063 | 3.594702 |
| H | -2.223761 | 0.594121 | 3.050114 |
| C | -0.412502 | -2.020959 | 3.863260 |
| H | -1.041317 | -0.533239 | 5.223594 |
| C | -2.121557 | -3.416247 | 2.951363 |
| H | -4.105154 | -3.023802 | 3.575516 |
| C | -4.237831 | 1.523461 | 1.483783 |
| C | -3.134463 | 3.687107 | 2.069249 |
| C | -1.203821 | 3.777649 | 3.528921 |
| H | -0.515053 | 1.842985 | 4.164542 |
| C | -0.770264 | -3.091773 | 3.052063 |
| H | 0.620726 | -1.722998 | 3.948843 |
| H | -2.433953 | -4.214118 | 2.293121 |
| C | -3.991008 | 0.206284 | 1.020486 |
| C | -5.519252 | 2.012656 | 1.367869 |
| C | -2.169643 | 4.410752 | 2.753551 |
| H | -3.856235 | 4.213581 | 1.461245 |
| C | -0.145332 | 4.512380 | 4.332598 |
| C | 0.227792 | -3.916478 | 2.357821 |
| O | -2.701249 | -0.312481 | 1.121508 |
| C | -4.992818 | -0.602779 | 0.527006 |
| H | -5.757608 | 2.992274 | 1.754619 |
| C | -6.550635 | 1.265785 | 0.766871 |
| H | -2.192599 | 5.488335 | 2.679771 |
| C | 1.239970 | 3.953479 | 3.980717 |
| C | -0.144439 | 6.025839 | 4.092230 |
| C | -0.429106 | 4.271296 | 5.823675 |
| C | 1.307155 | -3.340061 | 1.654762 |
| C | 0.127105 | -5.287841 | 2.358584 |
| P | -1.897288 | -0.517825 | -0.265147 |
| C | -6.289241 | -0.057582 | 0.324287 |
| C | -4.689553 | -2.031030 | 0.283825 |
| C | -7.849326 | 1.795422 | 0.604558 |
| H | 2.004027 | 4.468988 | 4.559436 |
| H | 1.455707 | 4.071501 | 2.919702 |
| H | 1.314511 | 2.891207 | 4.190609 |
| H | 0.628158 | 6.490703 | 4.701423 |
| H | -1.096925 | 6.467743 | 4.376326 |
| H | 0.064836 | 6.273904 | 3.052895 |
| H | -0.383215 | 3.212432 | 6.059256 |
| H | -1.420011 | 4.637605 | 6.084992 |
| H | 0.304019 | 4.791336 | 6.436437 |
| O | 1.444670 | -1.949070 | 1.635659 |
| C | 2.219969 | -4.084437 | 0.944880 |
| H | -0.677676 | -5.761155 | 2.902787 |
| C | 1.039434 | -6.101712 | 1.660960 |
| O | -2.958692 | -1.325794 | -1.179964 |
| N | -0.668322 | -1.388854 | 0.150699 |
| N | -1.673609 | 0.869621 | -1.018852 |
| C | -7.316101 | -0.773128 | -0.326900 |
| C | -5.386329 | -3.063263 | 0.974405 |
| C | -3.635065 | -2.363437 | -0.534805 |
| H | -8.045380 | 2.797183 | 0.957400 |
| C | -8.832518 | 1.065537 | -0.002169 |
| P | 0.882834 | -1.232945 | 0.297967 |
| C | 3.230792 | -3.401902 | 0.106836 |
| C | 2.097987 | -5.503873 | 0.925973 |
| C | 0.898897 | -7.506221 | 1.646998 |
| S | -2.010914 | 1.204930 | -2.526761 |
| H | -0.463059 | 2.594885 | -0.571324 |
| C | -8.557234 | -0.221776 | -0.488328 |
| H | -7.103737 | -1.762578 | -0.702690 |
| C | -6.432981 | -2.810568 | 1.886253 |
| C | -4.972622 | -4.408076 | 0.776007 |
| C | -3.193719 | -3.691148 | -0.721520 |
| H | -9.820470 | 1.480626 | -0.128879 |
| O | 1.453278 | -2.166601 | -0.886956 |
| N | 1.538056 | 0.224113 | 0.292835 |
| C | 2.801067 | -2.521893 | -0.865367 |
| C | 4.616229 | -3.694129 | 0.220611 |
| C | 2.946025 | -6.342407 | 0.171872 |
| H | 0.095976 | -7.948055 | 2.219518 |
| C | 1.748966 | -8.291118 | 0.920895 |
| O | -1.502587 | 2.539375 | -2.836804 |
| O | -1.698907 | 0.149078 | -3.472725 |
| H | -9.332946 | -0.774368 | -0.995889 |
| H | -6.742255 | -1.792821 | 2.065999 |
| C | -7.054775 | -3.834941 | 2.546491 |
| C | -5.644397 | -5.441572 | 1.463930 |
| C | -3.882855 | -4.687513 | -0.070746 |
| C | -2.028403 | -3.994638 | -1.562529 |
| S | 2.270402 | 0.920254 | 1.509460 |
| C | 3.658630 | -2.049515 | -1.894896 |
| C | 5.496171 | -3.207660 | -0.780232 |
| C | 5.149423 | -4.424235 | 1.303341 |
| C | 2.774971 | -7.699847 | 0.169965 |
| H | 3.737526 | -5.903644 | -0.414591 |
| H | 1.632650 | -9.364709 | 0.912660 |
| H | -7.851169 | -3.621818 | 3.244305 |
| C | -6.664854 | -5.164178 | 2.328790 |
| H | -5.327101 | -6.460817 | 1.296819 |
| H | -3.580468 | -5.716500 | -0.202707 |
| C | -1.091050 | -4.934059 | -1.138173 |
| C | -1.844316 | -3.402313 | -2.807327 |
| O | 1.590350 | 0.786728 | 2.786621 |
| O | 2.645153 | 2.284307 | 1.117981 |
| C | 4.980469 | -2.437964 | -1.839487 |
| C | 3.150676 | -1.236385 | -3.011235 |
| C | 6.869416 | -3.524432 | -0.693256 |
| C | 6.488827 | -4.692378 | 1.370438 |
| H | 4.483224 | -4.759081 | 2.084260 |
| H | 3.432269 | -8.324832 | -0.416575 |
| H | -7.170508 | -5.960703 | 2.854083 |
| C | -0.037092 | -5.298511 | -1.950029 |
| H | -1.182570 | -5.379399 | -0.157813 |
| C | -0.784125 | -3.774483 | -3.613912 |
| H | -2.538787 | -2.659684 | -3.166964 |
| H | 5.658201 | -2.153932 | -2.629758 |
| C | 3.994105 | -0.370528 | -3.706122 |
| C | 1.825909 | -1.317229 | -3.444325 |
| H | 7.532469 | -3.160600 | -1.464040 |
| C | 7.353747 | -4.253821 | 0.355898 |
| H | 6.889732 | -5.240408 | 2.209374 |
| C | 0.130412 | -4.743479 | -3.217185 |
| H | 0.655584 | -6.041916 | -1.584101 |
| H | -0.693391 | -3.293021 | -4.573431 |
| C | 3.530502 | 0.388139 | -4.767163 |
| H | 5.027021 | -0.264991 | -3.406499 |
| C | 1.359297 | -0.521366 | -4.469190 |
| H | 1.137725 | -2.007254 | -2.988449 |
| H | 8.406418 | -4.481923 | 0.421307 |
| C | 1.235624 | -5.255367 | -4.128285 |
| C | 2.196231 | 0.354205 | -5.154759 |
| H | 4.233433 | 1.028021 | -5.276817 |
| H | 0.310672 | -0.583955 | -4.710991 |
| C | -6.065253 | 0.758077 | -3.179174 |
| C | 0.899195 | -6.708540 | -4.498465 |
| C | 1.363480 | -4.441357 | -5.419199 |
| C | 2.587443 | -5.213745 | -3.406009 |
| C | 1.616621 | 1.221792 | -6.256847 |
| C | -6.589344 | 1.885396 | -2.558547 |
| C | -4.688130 | 0.523975 | -3.167973 |
| H | 1.662002 | -7.114901 | -5.159611 |
| H | -0.060987 | -6.755354 | -5.008112 |
| H | 0.844605 | -7.333220 | -3.610401 |
| H | 2.186546 | -4.834117 | -6.013681 |
| H | 1.571791 | -3.396580 | -5.200965 |
| H | 0.458826 | -4.509081 | -6.018548 |
| H | 2.588331 | -5.852632 | -2.528009 |
| H | 2.816246 | -4.198836 | -3.093657 |
| H | 3.377036 | -5.554867 | -4.073131 |
| C | 0.920051 | 0.328021 | -7.292905 |
| C | 0.592631 | 2.177416 | -5.627267 |
| C | 2.680884 | 2.052221 | -6.980055 |
| C | -5.740289 | 2.758503 | -1.883683 |
| C | -3.820058 | 1.408647 | -2.526099 |
| H | 0.552451 | 0.931136 | -8.120684 |
| H | 0.075603 | -0.192430 | -6.852434 |
| H | 1.616127 | -0.410581 | -7.686453 |
| H | 0.113955 | 2.774393 | -6.401268 |
| H | 1.081322 | 2.849419 | -4.924942 |
| H | -0.175607 | 1.637653 | -5.080609 |
| H | 3.434884 | 1.412219 | -7.433419 |
| H | 3.162004 | 2.747660 | -6.296881 |
| H | 2.211471 | 2.632752 | -7.771779 |
| C | -4.373134 | 2.509129 | -1.867734 |
| C | 4.755267 | 0.146995 | 0.566011 |
| C | 3.858599 | 0.054164 | 1.632616 |
| C | 6.011312 | -0.444457 | 0.612265 |
| C | 4.243575 | -0.682124 | 2.753605 |
| C | 6.397059 | -1.135760 | 1.756443 |
| C | 5.504289 | -1.276884 | 2.811965 |
| H | -0.701511 | 7.462270 | 0.978032 |
| H | -2.087261 | 5.559855 | 0.186350 |
| H | -0.651624 | 5.896116 | -2.514502 |
| N | 0.704159 | 6.040506 | 0.227495 |
| H | 0.603040 | 5.517167 | 1.104461 |
| S | 2.209588 | 6.933323 | 0.346266 |
| O | 2.047655 | 7.806773 | 1.492641 |
| O | 2.446886 | 7.467417 | -0.977459 |
| C | 3.390550 | 5.679773 | 0.747368 |
| C | 3.604212 | 5.390116 | 2.096191 |
| C | 4.106859 | 5.061639 | -0.274156 |
| C | 4.520598 | 4.400947 | 2.428838 |
| H | 3.067744 | 5.940670 | 2.871129 |
| C | 5.042528 | 4.090839 | 0.063400 |
| H | 3.942983 | 5.340357 | -1.316707 |
| C | 5.215939 | 3.773245 | 1.403505 |
| H | 4.696530 | 4.109221 | 3.464274 |
| H | 5.616598 | 3.567025 | -0.700336 |
| N | 6.176586 | 2.712131 | 1.752147 |
| O | 6.953517 | 2.361936 | 0.891100 |
| O | 6.121502 | 2.251229 | 2.869906 |
| F | 3.456938 | -0.848208 | 3.794699 |
| F | 5.864993 | -1.957794 | 3.886519 |
| F | 7.604282 | -1.656592 | 1.839066 |
| F | 4.446323 | 0.831841 | -0.526612 |
| F | 6.848884 | -0.313856 | -0.399438 |
| F | -7.883633 | 2.130977 | -2.613470 |
| F | -6.233439 | 3.827253 | -1.277800 |
| F | -3.612056 | 3.369671 | -1.204291 |
| F | -4.266365 | -0.552985 | -3.791786 |
| F | -6.874754 | -0.081178 | -3.802529 |
| Charge: |