| Title: | Hydroamination_R_initial_TS86_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490556 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_R_initial_TS86_0 | |||
| C | -1.654453 | -3.607947 | 1.879387 |
| C | -0.620314 | -2.763923 | 2.541259 |
| C | 0.101698 | -3.501799 | 3.665883 |
| C | 0.631684 | -4.798502 | 3.077366 |
| H | -1.125082 | -1.869592 | 2.946879 |
| H | 0.930805 | -2.884134 | 4.045382 |
| H | 1.417369 | -4.593898 | 2.337918 |
| C | -2.869522 | -4.023658 | 2.616065 |
| C | -3.588190 | -5.163911 | 2.213859 |
| C | -3.352768 | -3.257750 | 3.687951 |
| C | -4.747734 | -5.542162 | 2.876364 |
| H | -3.206707 | -5.792374 | 1.404464 |
| C | -4.531336 | -3.628138 | 4.333093 |
| H | -2.854730 | -2.332059 | 3.984017 |
| C | -5.226345 | -4.767716 | 3.936492 |
| H | -5.280825 | -6.444421 | 2.565652 |
| H | -4.908823 | -3.009901 | 5.151602 |
| H | -6.145588 | -5.057260 | 4.453455 |
| C | -1.757032 | -3.505870 | 0.408529 |
| H | -2.409935 | -4.261428 | -0.051212 |
| H | -0.776987 | -3.453588 | -0.083883 |
| H | -4.711428 | 1.492861 | -5.241033 |
| C | -3.740725 | 1.697025 | -4.792795 |
| C | -2.627816 | 1.041386 | -5.621633 |
| H | -3.609775 | 2.774005 | -4.743159 |
| H | -3.743055 | 1.306807 | -3.778254 |
| C | -1.284876 | 1.248669 | -4.937988 |
| C | -2.975031 | -0.437063 | -5.814210 |
| C | -2.565632 | 1.702768 | -7.007270 |
| C | -3.674422 | -1.057356 | -2.031931 |
| C | -0.419435 | 0.207859 | -4.623186 |
| C | -0.858473 | 2.543201 | -4.648601 |
| H | -2.237982 | -0.934560 | -6.439889 |
| H | -3.942695 | -0.520380 | -6.306083 |
| H | -3.039348 | -0.949943 | -4.859023 |
| H | -3.512103 | 1.572645 | -7.528241 |
| H | -1.777110 | 1.250135 | -7.604738 |
| H | -2.362652 | 2.767333 | -6.925476 |
| C | -4.572200 | -0.458461 | -1.153960 |
| C | -3.807654 | -2.388295 | -2.386847 |
| H | -2.879901 | -0.478084 | -2.474648 |
| C | 0.831814 | 0.440386 | -4.078364 |
| H | -0.699698 | -0.816106 | -4.808899 |
| C | 0.384115 | 2.784642 | -4.103849 |
| H | -1.497999 | 3.387966 | -4.857179 |
| C | -4.595582 | 0.996263 | -0.945287 |
| C | -5.540497 | -1.271210 | -0.565011 |
| C | -4.830103 | -3.177323 | -1.875289 |
| H | -3.102270 | -2.789316 | -3.096346 |
| C | 1.260885 | 1.738045 | -3.823234 |
| H | 1.477768 | -0.399135 | -3.874846 |
| H | 0.675506 | 3.800768 | -3.881781 |
| C | -3.424921 | 1.798083 | -0.971993 |
| C | -5.809181 | 1.638707 | -0.836110 |
| C | -5.657055 | -2.599348 | -0.914190 |
| H | -6.204674 | -0.863402 | 0.178608 |
| C | -5.106815 | -4.593828 | -2.355493 |
| C | 2.588624 | 2.055320 | -3.280030 |
| O | -2.183497 | 1.170204 | -1.085985 |
| C | -3.490125 | 3.176711 | -0.980041 |
| H | -6.720008 | 1.060619 | -0.868654 |
| C | -5.911346 | 3.032779 | -0.679501 |
| H | -6.431164 | -3.186836 | -0.443145 |
| C | -6.555883 | -4.667446 | -2.859543 |
| C | -4.184889 | -4.999697 | -3.506448 |
| C | -4.916723 | -5.589765 | -1.203617 |
| C | 3.140912 | 1.317755 | -2.210521 |
| C | 3.311847 | 3.125611 | -3.752501 |
| P | -1.085496 | 1.342331 | 0.087965 |
| C | -4.734798 | 3.821755 | -0.740272 |
| C | -2.284024 | 3.978758 | -1.274998 |
| C | -7.154228 | 3.670324 | -0.475654 |
| H | -7.265390 | -4.506620 | -2.053172 |
| H | -6.750498 | -5.644870 | -3.295807 |
| H | -6.726585 | -3.910390 | -3.621295 |
| H | -4.392774 | -6.024990 | -3.805932 |
| H | -3.143146 | -4.933150 | -3.202484 |
| H | -4.339503 | -4.358195 | -4.370380 |
| H | -5.258241 | -6.578017 | -1.504895 |
| H | -5.475038 | -5.283895 | -0.322965 |
| H | -3.863359 | -5.660221 | -0.938435 |
| O | 2.476485 | 0.175114 | -1.762840 |
| C | 4.307577 | 1.674846 | -1.573390 |
| H | 2.934729 | 3.695390 | -4.589413 |
| C | 4.532166 | 3.514724 | -3.168732 |
| O | -1.243295 | 2.888204 | 0.543379 |
| N | 0.274437 | 1.076873 | -0.639814 |
| N | -1.345441 | 0.525628 | 1.422424 |
| C | -4.836400 | 5.212030 | -0.522680 |
| C | -2.250082 | 4.880974 | -2.374872 |
| C | -1.165534 | 3.820558 | -0.494442 |
| H | -8.046710 | 3.063241 | -0.448528 |
| C | -7.222719 | 5.021363 | -0.283649 |
| P | 1.615005 | 0.311302 | -0.408335 |
| C | 4.725184 | 0.934454 | -0.360793 |
| C | 5.032659 | 2.808538 | -2.041855 |
| C | 5.247661 | 4.630132 | -3.656012 |
| S | -2.616408 | 0.173022 | 2.269627 |
| H | -2.263395 | -2.521537 | 0.280023 |
| C | -6.051772 | 5.794565 | -0.290391 |
| H | -3.937078 | 5.809130 | -0.525640 |
| C | -3.327150 | 5.045516 | -3.270283 |
| C | -1.057958 | 5.618183 | -2.601513 |
| C | 0.025630 | 4.553757 | -0.695120 |
| H | -8.174497 | 5.500510 | -0.112775 |
| O | 2.528109 | 1.278762 | 0.514764 |
| N | 1.567884 | -1.174542 | 0.179924 |
| C | 3.838350 | 0.819159 | 0.691631 |
| C | 6.030958 | 0.386533 | -0.232871 |
| C | 6.203777 | 3.289863 | -1.419012 |
| H | 4.862315 | 5.148639 | -4.522166 |
| C | 6.393929 | 5.052754 | -3.045386 |
| O | -3.482551 | -0.790130 | 1.596763 |
| O | -2.195812 | -0.177743 | 3.632130 |
| H | -6.116006 | 6.856335 | -0.107449 |
| H | -4.230751 | 4.476010 | -3.118189 |
| C | -3.234352 | 5.908360 | -4.328121 |
| C | -1.000432 | 6.507413 | -3.696359 |
| C | 0.044213 | 5.446503 | -1.742363 |
| C | 1.182056 | 4.422341 | 0.200244 |
| S | 1.920438 | -2.527212 | -0.525407 |
| C | 4.219408 | 0.300395 | 1.954041 |
| C | 6.427593 | -0.146023 | 1.021430 |
| C | 6.936021 | 0.321623 | -1.314271 |
| C | 6.867361 | 4.381150 | -1.909139 |
| H | 6.578007 | 2.786364 | -0.541995 |
| H | 6.934595 | 5.907412 | -3.423893 |
| H | -4.065400 | 6.018776 | -5.009181 |
| C | -2.064040 | 6.651123 | -4.541776 |
| H | -0.091013 | 7.068592 | -3.856710 |
| H | 0.927701 | 6.044409 | -1.913752 |
| C | 1.025826 | 4.288260 | 1.575753 |
| C | 2.479938 | 4.517338 | -0.297806 |
| O | 1.327798 | -2.708056 | -1.846069 |
| O | 1.658028 | -3.619681 | 0.423299 |
| C | 5.512184 | -0.155891 | 2.090543 |
| C | 3.314184 | 0.345231 | 3.116035 |
| C | 7.741988 | -0.641712 | 1.168776 |
| C | 8.196222 | -0.180955 | -1.142581 |
| H | 6.618600 | 0.674852 | -2.283675 |
| H | 7.762485 | 4.733563 | -1.417858 |
| H | -2.009854 | 7.329769 | -5.380028 |
| C | 2.119096 | 4.288134 | 2.420960 |
| H | 0.039933 | 4.217468 | 2.002633 |
| C | 3.564567 | 4.538248 | 0.554194 |
| H | 2.644227 | 4.577273 | -1.364023 |
| H | 5.837886 | -0.560049 | 3.037445 |
| C | 3.822927 | 0.701342 | 4.364363 |
| C | 1.950498 | 0.075719 | 3.028507 |
| H | 8.042317 | -1.026669 | 2.132000 |
| C | 8.611095 | -0.647339 | 0.114622 |
| H | 8.878372 | -0.228165 | -1.977610 |
| C | 3.411024 | 4.445469 | 1.935653 |
| H | 1.935868 | 4.182183 | 3.477292 |
| H | 4.548842 | 4.644321 | 0.123522 |
| C | 3.002947 | 0.792691 | 5.475252 |
| H | 4.873181 | 0.934127 | 4.470400 |
| C | 1.135829 | 0.183927 | 4.137299 |
| H | 1.506006 | -0.235381 | 2.099691 |
| H | 9.613214 | -1.029173 | 0.234627 |
| C | 4.618640 | 4.600653 | 2.846347 |
| C | 1.638121 | 0.543863 | 5.385039 |
| H | 3.451667 | 1.077053 | 6.414015 |
| H | 0.082272 | 0.000750 | 4.004561 |
| C | -3.589528 | 4.054905 | 3.062837 |
| C | 5.121263 | 6.047185 | 2.716755 |
| C | 4.280375 | 4.333832 | 4.315494 |
| C | 5.734517 | 3.636171 | 2.427024 |
| C | 0.685242 | 0.643972 | 6.563696 |
| C | -4.965264 | 4.102415 | 2.851862 |
| C | -2.915971 | 2.845450 | 2.931965 |
| H | 5.985558 | 6.204005 | 3.359029 |
| H | 4.340495 | 6.745702 | 3.010331 |
| H | 5.408239 | 6.268937 | 1.691958 |
| H | 5.185485 | 4.405431 | 4.916063 |
| H | 3.863768 | 3.337540 | 4.440371 |
| H | 3.572172 | 5.067322 | 4.693514 |
| H | 6.117374 | 3.882102 | 1.441303 |
| H | 5.363191 | 2.615448 | 2.407721 |
| H | 6.562209 | 3.693262 | 3.131686 |
| C | -0.374231 | 1.709385 | 6.251023 |
| C | -0.009995 | -0.712163 | 6.755390 |
| C | 1.396175 | 1.019603 | 7.866664 |
| C | -5.648419 | 2.949806 | 2.482142 |
| C | -3.571563 | 1.695464 | 2.480950 |
| H | -1.041147 | 1.834319 | 7.102239 |
| H | -0.965368 | 1.417261 | 5.388373 |
| H | 0.099150 | 2.665301 | 6.038095 |
| H | -0.638351 | -0.685829 | 7.643499 |
| H | 0.726543 | -1.504469 | 6.876577 |
| H | -0.637692 | -0.942241 | 5.899522 |
| H | 1.875618 | 1.992122 | 7.783538 |
| H | 2.143418 | 0.275359 | 8.133135 |
| H | 0.670632 | 1.072330 | 8.676065 |
| C | -4.956781 | 1.750132 | 2.314157 |
| C | 4.514140 | -2.872113 | 0.377454 |
| C | 3.715427 | -2.578949 | -0.732952 |
| C | 5.880751 | -3.094487 | 0.241273 |
| C | 4.331100 | -2.443752 | -1.980156 |
| C | 6.474454 | -2.993115 | -1.013431 |
| C | 5.705394 | -2.641030 | -2.117012 |
| H | 1.028059 | -5.476895 | 3.850559 |
| H | -0.580344 | -3.701039 | 4.512714 |
| H | 0.107693 | -2.420427 | 1.794460 |
| N | -0.504768 | -5.419995 | 2.370555 |
| H | -1.210162 | -5.733382 | 3.043369 |
| S | -0.127825 | -6.898697 | 1.521917 |
| O | -1.042741 | -7.864915 | 2.107985 |
| O | 1.307975 | -7.063486 | 1.572235 |
| C | -0.600637 | -6.671891 | -0.176898 |
| C | 0.159959 | -5.839744 | -0.994665 |
| C | -1.629781 | -7.471771 | -0.676090 |
| C | -0.132570 | -5.781988 | -2.354350 |
| H | 0.954610 | -5.215730 | -0.575803 |
| C | -1.895895 | -7.443791 | -2.041500 |
| H | -2.189719 | -8.128699 | -0.007272 |
| C | -1.138719 | -6.603223 | -2.852205 |
| H | 0.420945 | -5.108936 | -3.011042 |
| H | -2.671772 | -8.067823 | -2.485402 |
| N | -1.412601 | -6.598034 | -4.308289 |
| O | -2.215060 | -7.403739 | -4.723311 |
| O | -0.812712 | -5.794283 | -4.982144 |
| F | 3.659843 | -2.146075 | -3.069773 |
| F | 6.277389 | -2.523295 | -3.302998 |
| F | 7.762284 | -3.232470 | -1.156016 |
| F | 4.003201 | -2.967175 | 1.590246 |
| F | 6.611159 | -3.421721 | 1.293093 |
| F | -5.619585 | 5.234050 | 3.016714 |
| F | -6.963803 | 2.977523 | 2.350052 |
| F | -5.677659 | 0.690852 | 2.012977 |
| F | -1.638158 | 2.818068 | 3.238419 |
| F | -2.942503 | 5.142532 | 3.444348 |
| Charge: |