| Title: | Hydroamination_S_second_TS109 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490670 |
| Program: | GRRM 26 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_second_TS109 | |||
| C | 0.818478 | 4.449403 | -1.318259 |
| C | -0.262201 | 5.305036 | -1.904500 |
| C | -0.912946 | 6.194592 | -0.850285 |
| C | 0.214095 | 6.940497 | -0.145681 |
| H | -0.982481 | 4.568622 | -2.315858 |
| H | -1.609668 | 6.908804 | -1.316278 |
| H | 0.657901 | 7.687677 | -0.823573 |
| C | 2.046927 | 4.202128 | -2.082710 |
| C | 2.737266 | 2.985500 | -1.923803 |
| C | 2.530294 | 5.136984 | -3.020126 |
| C | 3.843791 | 2.694606 | -2.716515 |
| H | 2.417266 | 2.253607 | -1.181247 |
| C | 3.654570 | 4.856876 | -3.784122 |
| H | 2.049360 | 6.108857 | -3.135688 |
| C | 4.302741 | 3.625678 | -3.644983 |
| H | 4.347721 | 1.733960 | -2.598186 |
| H | 4.023339 | 5.597788 | -4.497917 |
| H | 5.174274 | 3.395499 | -4.264606 |
| C | 0.376257 | 3.434453 | -0.333141 |
| H | 1.183217 | 3.089101 | 0.330663 |
| H | -0.499334 | 3.765907 | 0.243262 |
| H | -5.606377 | -0.141578 | 5.025373 |
| C | -4.897300 | -0.684189 | 4.402307 |
| C | -3.727388 | -1.192199 | 5.252366 |
| H | -5.425418 | -1.504178 | 3.925086 |
| H | -4.530685 | -0.014952 | 3.629519 |
| C | -2.703527 | -1.891831 | 4.372065 |
| C | -3.133519 | 0.002753 | 6.003279 |
| C | -4.244832 | -2.210321 | 6.280169 |
| C | -3.543125 | 2.883912 | 3.555338 |
| C | -1.348069 | -1.590703 | 4.414335 |
| C | -3.103187 | -2.924258 | 3.525830 |
| H | -2.361515 | -0.316369 | 6.699495 |
| H | -3.916232 | 0.497654 | 6.576094 |
| H | -2.713400 | 0.723486 | 5.305946 |
| H | -4.975939 | -1.744063 | 6.937830 |
| H | -3.422770 | -2.584909 | 6.886432 |
| H | -4.716205 | -3.055747 | 5.785473 |
| C | -3.223482 | 2.280432 | 2.341014 |
| C | -2.554372 | 3.370193 | 4.391771 |
| H | -4.574485 | 2.933596 | 3.873490 |
| C | -0.422952 | -2.307739 | 3.679086 |
| H | -0.976497 | -0.788765 | 5.029503 |
| C | -2.188903 | -3.636883 | 2.777951 |
| H | -4.146947 | -3.191175 | 3.445918 |
| C | -4.282904 | 1.625863 | 1.555418 |
| C | -1.881561 | 2.224393 | 1.974383 |
| C | -1.208149 | 3.253324 | 4.060869 |
| H | -2.854352 | 3.812204 | 5.328382 |
| C | -0.827088 | -3.352447 | 2.854445 |
| H | 0.620362 | -2.051464 | 3.770092 |
| H | -2.538898 | -4.416993 | 2.116986 |
| C | -4.071076 | 0.320992 | 1.040748 |
| C | -5.538995 | 2.171129 | 1.433448 |
| C | -0.898850 | 2.685685 | 2.827480 |
| H | -1.589693 | 1.803168 | 1.027224 |
| C | -0.084398 | 3.641836 | 5.005169 |
| C | 0.136644 | -4.151984 | 2.087227 |
| O | -2.801079 | -0.246014 | 1.155338 |
| C | -5.099326 | -0.441631 | 0.528016 |
| H | -5.733638 | 3.159840 | 1.822843 |
| C | -6.586902 | 1.483666 | 0.789901 |
| H | 0.127812 | 2.542278 | 2.531718 |
| C | 0.521607 | 2.342383 | 5.555535 |
| C | 1.000578 | 4.422921 | 4.247675 |
| C | -0.570945 | 4.504777 | 6.174207 |
| C | 1.204812 | -3.528493 | 1.407478 |
| C | 0.022718 | -5.516890 | 1.967743 |
| P | -1.992437 | -0.449510 | -0.233230 |
| C | -6.371716 | 0.159468 | 0.325016 |
| C | -4.847466 | -1.872435 | 0.242750 |
| C | -7.857641 | 2.071083 | 0.612172 |
| H | 0.875779 | 1.705576 | 4.747729 |
| H | -0.226941 | 1.793698 | 6.123516 |
| H | 1.356426 | 2.567578 | 6.216360 |
| H | 1.754150 | 4.770303 | 4.952308 |
| H | 0.567445 | 5.291994 | 3.751584 |
| H | 1.489749 | 3.790502 | 3.511223 |
| H | -1.254239 | 3.951449 | 6.813056 |
| H | -1.069184 | 5.403545 | 5.815913 |
| H | 0.278083 | 4.806536 | 6.784076 |
| O | 1.355743 | -2.143784 | 1.507504 |
| C | 2.094807 | -4.207930 | 0.610081 |
| H | -0.773892 | -6.032465 | 2.484671 |
| C | 0.915153 | -6.270513 | 1.180605 |
| O | -3.092797 | -1.159942 | -1.175809 |
| N | -0.804479 | -1.380842 | 0.175439 |
| N | -1.663053 | 0.922010 | -0.986844 |
| C | -7.415112 | -0.499781 | -0.357425 |
| C | -5.577405 | -2.912125 | 0.884936 |
| C | -3.804796 | -2.205076 | -0.588144 |
| H | -8.019564 | 3.073019 | 0.982256 |
| C | -8.858356 | 1.396002 | -0.029593 |
| P | 0.754131 | -1.296659 | 0.272383 |
| C | 3.083629 | -3.435595 | -0.176098 |
| C | 1.964253 | -5.619614 | 0.476189 |
| C | 0.765563 | -7.667982 | 1.048816 |
| S | -2.076044 | 1.331327 | -2.455706 |
| H | 0.028773 | 2.556238 | -0.911025 |
| C | -8.628084 | 0.107655 | -0.534088 |
| H | -7.237186 | -1.489903 | -0.748564 |
| C | -6.622100 | -2.666972 | 1.800204 |
| C | -5.199898 | -4.258571 | 0.629015 |
| C | -3.408712 | -3.534784 | -0.849186 |
| H | -9.824297 | 1.856837 | -0.167972 |
| O | 1.268458 | -2.128759 | -1.016808 |
| N | 1.455107 | 0.136803 | 0.404713 |
| C | 2.627924 | -2.449356 | -1.027321 |
| C | 4.476767 | -3.711565 | -0.117030 |
| C | 2.796659 | -6.395511 | -0.357325 |
| H | -0.029791 | -8.153465 | 1.595934 |
| C | 1.598062 | -8.393085 | 0.244086 |
| O | -1.415132 | 2.594875 | -2.794333 |
| O | -1.980025 | 0.275583 | -3.444495 |
| H | -9.415479 | -0.402184 | -1.067663 |
| H | -6.905060 | -1.648461 | 2.015903 |
| C | -7.273619 | -3.699921 | 2.417309 |
| C | -5.901141 | -5.299260 | 1.275266 |
| C | -4.124024 | -4.536790 | -0.237345 |
| C | -2.264394 | -3.805910 | -1.728921 |
| S | 2.240660 | 0.699694 | 1.651416 |
| C | 3.471103 | -1.820078 | -1.978416 |
| C | 5.340534 | -3.071210 | -1.043810 |
| C | 5.035406 | -4.570028 | 0.853185 |
| C | 2.617367 | -7.747268 | -0.469979 |
| H | 3.583207 | -5.911368 | -0.914113 |
| H | 1.473691 | -9.461418 | 0.147102 |
| H | -8.068334 | -3.494288 | 3.119250 |
| C | -6.916069 | -5.028919 | 2.149210 |
| H | -5.612098 | -6.319663 | 1.068391 |
| H | -3.859073 | -5.568557 | -0.418826 |
| C | -2.075925 | -3.095544 | -2.910692 |
| C | -1.341902 | -4.799723 | -1.409653 |
| O | 1.594154 | 0.484751 | 2.933580 |
| O | 2.648894 | 2.082201 | 1.362232 |
| C | 4.803977 | -2.163382 | -1.977582 |
| C | 2.911632 | -0.924896 | -3.005512 |
| C | 6.720026 | -3.370442 | -1.010043 |
| C | 6.379929 | -4.819950 | 0.873423 |
| H | 4.383875 | -5.021566 | 1.585982 |
| H | 3.262689 | -8.325016 | -1.115307 |
| H | -7.443470 | -5.832206 | 2.641938 |
| C | -1.011890 | -3.380512 | -3.744573 |
| H | -2.765276 | -2.319467 | -3.201811 |
| C | -0.292131 | -5.088914 | -2.257926 |
| H | -1.438950 | -5.346521 | -0.482401 |
| H | 5.474505 | -1.707740 | -2.691191 |
| C | 3.357533 | -1.016349 | -4.322872 |
| C | 1.899517 | -0.009955 | -2.728231 |
| H | 7.369350 | -2.891046 | -1.727550 |
| C | 7.227288 | -4.230951 | -0.077480 |
| H | 6.798095 | -5.470526 | 1.626203 |
| C | -0.106205 | -4.392272 | -3.450363 |
| H | -0.912732 | -2.788910 | -4.638875 |
| H | 0.386698 | -5.880635 | -1.976980 |
| C | 2.797994 | -0.239379 | -5.321400 |
| H | 4.125888 | -1.731367 | -4.580684 |
| C | 1.336682 | 0.751803 | -3.731703 |
| H | 1.540476 | 0.122677 | -1.722645 |
| H | 8.284104 | -4.447476 | -0.053208 |
| C | 0.998698 | -4.799006 | -4.413143 |
| C | 1.764017 | 0.651778 | -5.052070 |
| H | 3.170103 | -0.361821 | -6.326305 |
| H | 0.527217 | 1.410643 | -3.467682 |
| C | -6.175121 | 1.515862 | -2.881606 |
| C | 0.610153 | -6.154561 | -5.023867 |
| C | 1.187522 | -3.784318 | -5.544738 |
| C | 2.334677 | -4.939203 | -3.675024 |
| C | 1.046464 | 1.439521 | -6.132628 |
| C | -6.484045 | 2.698669 | -2.221167 |
| C | -4.853928 | 1.064526 | -2.934650 |
| H | 1.372318 | -6.484082 | -5.727348 |
| H | -0.337305 | -6.072820 | -5.552314 |
| H | 0.504250 | -6.910501 | -4.249536 |
| H | 2.035816 | -4.079284 | -6.160306 |
| H | 1.383947 | -2.792920 | -5.143496 |
| H | 0.310747 | -3.742369 | -6.186245 |
| H | 2.300917 | -5.740668 | -2.943332 |
| H | 2.577062 | -4.012684 | -3.162530 |
| H | 3.131110 | -5.163388 | -4.382670 |
| C | -0.280461 | 0.717462 | -6.410263 |
| C | 0.757676 | 2.870111 | -5.655229 |
| C | 1.859292 | 1.522522 | -7.429584 |
| C | -5.479841 | 3.406868 | -1.565164 |
| C | -3.830153 | 1.787585 | -2.320570 |
| H | -0.863009 | 1.269984 | -7.144923 |
| H | -0.863291 | 0.622974 | -5.496668 |
| H | -0.090746 | -0.281128 | -6.799611 |
| H | 0.343011 | 3.453352 | -6.475312 |
| H | 1.674519 | 3.350758 | -5.317548 |
| H | 0.038358 | 2.878919 | -4.841589 |
| H | 1.975025 | 0.544174 | -7.888758 |
| H | 2.844329 | 1.945023 | -7.241207 |
| H | 1.344431 | 2.161608 | -8.143928 |
| C | -4.169790 | 2.947117 | -1.619335 |
| C | 4.719070 | -0.011901 | 0.637494 |
| C | 3.810332 | -0.207765 | 1.678133 |
| C | 5.980352 | -0.591957 | 0.642446 |
| C | 4.185351 | -1.052075 | 2.723734 |
| C | 6.358870 | -1.387812 | 1.719111 |
| C | 5.450714 | -1.641412 | 2.739993 |
| H | -0.119531 | 7.460544 | 0.766464 |
| H | -1.502695 | 5.602202 | -0.132616 |
| H | 0.104440 | 5.916195 | -2.740928 |
| N | 1.270571 | 5.957309 | 0.162355 |
| H | 1.049281 | 5.421445 | 1.007203 |
| S | 2.809448 | 6.724415 | 0.417267 |
| O | 2.637534 | 7.625392 | 1.540538 |
| O | 3.217035 | 7.215926 | -0.882542 |
| C | 3.826715 | 5.366985 | 0.926867 |
| C | 3.817997 | 5.014747 | 2.277246 |
| C | 4.644383 | 4.735032 | -0.007237 |
| C | 4.621918 | 3.964588 | 2.700102 |
| H | 3.196608 | 5.561262 | 2.989270 |
| C | 5.473114 | 3.704834 | 0.425103 |
| H | 4.644600 | 5.054311 | -1.051946 |
| C | 5.438709 | 3.341625 | 1.765451 |
| H | 4.623675 | 3.627465 | 3.736871 |
| H | 6.132047 | 3.177837 | -0.264954 |
| N | 6.315284 | 2.247193 | 2.219049 |
| O | 7.225076 | 1.925645 | 1.486432 |
| O | 6.068073 | 1.738423 | 3.288880 |
| F | 3.388418 | -1.326554 | 3.732075 |
| F | 5.801569 | -2.422783 | 3.746179 |
| F | 7.570017 | -1.901637 | 1.769056 |
| F | 4.417728 | 0.769455 | -0.392826 |
| F | 6.830020 | -0.344885 | -0.338019 |
| F | -7.721651 | 3.153198 | -2.217848 |
| F | -5.775261 | 4.520008 | -0.912986 |
| F | -3.248899 | 3.658574 | -0.983358 |
| F | -4.635471 | -0.051666 | -3.592444 |
| F | -7.132339 | 0.834920 | -3.487588 |
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