| Title: | Hydroamination_R_initial_TS295_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490574 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_R_initial_TS295_0 | |||
| C | -0.902788 | 3.719878 | 1.446863 |
| C | -1.401847 | 2.565556 | 2.237143 |
| C | -2.679333 | 2.846044 | 3.025974 |
| C | -3.814260 | 3.184206 | 2.046891 |
| H | -0.561700 | 2.319629 | 2.914534 |
| H | -2.938591 | 1.956642 | 3.622818 |
| H | -4.346749 | 2.271857 | 1.736673 |
| C | -0.650225 | 5.008042 | 2.083580 |
| C | -0.706331 | 6.195799 | 1.330355 |
| C | -0.305188 | 5.077947 | 3.447573 |
| C | -0.453243 | 7.421632 | 1.932348 |
| H | -1.016090 | 6.162149 | 0.283691 |
| C | -0.017971 | 6.303521 | 4.033769 |
| H | -0.199087 | 4.165019 | 4.034593 |
| C | -0.101572 | 7.476561 | 3.281383 |
| H | -0.532594 | 8.339902 | 1.345274 |
| H | 0.276556 | 6.343767 | 5.085510 |
| H | 0.110814 | 8.441341 | 3.750884 |
| C | -0.340970 | 3.457101 | 0.118493 |
| H | -0.077257 | 4.355625 | -0.454209 |
| H | -0.945635 | 2.757266 | -0.474456 |
| H | 5.070799 | 0.857710 | -5.637924 |
| C | 4.478185 | 0.255590 | -4.951520 |
| C | 3.369957 | -0.476902 | -5.717355 |
| H | 5.141321 | -0.446152 | -4.455348 |
| H | 4.050642 | 0.914076 | -4.200056 |
| C | 2.546963 | -1.328730 | -4.762550 |
| C | 2.529738 | 0.569211 | -6.455657 |
| C | 4.002557 | -1.412016 | -6.759946 |
| C | 1.568242 | 2.035730 | -3.051883 |
| C | 1.164221 | -1.228384 | -4.662827 |
| C | 3.174008 | -2.299161 | -3.983121 |
| H | 1.763439 | 0.097315 | -7.066053 |
| H | 3.173559 | 1.147240 | -7.116218 |
| H | 2.060321 | 1.257709 | -5.757345 |
| H | 4.585232 | -0.836544 | -7.476428 |
| H | 3.228226 | -1.953238 | -7.299677 |
| H | 4.659761 | -2.137370 | -6.287468 |
| C | 2.468453 | 2.832380 | -2.343866 |
| C | 0.418964 | 2.573234 | -3.589484 |
| H | 1.768401 | 0.988219 | -3.203836 |
| C | 0.430916 | -2.079276 | -3.856194 |
| H | 0.624412 | -0.485602 | -5.226328 |
| C | 2.450918 | -3.155022 | -3.177857 |
| H | 4.248263 | -2.407452 | -4.008964 |
| C | 3.731555 | 2.275440 | -1.837627 |
| C | 2.161693 | 4.182462 | -2.196482 |
| C | 0.117040 | 3.927445 | -3.467311 |
| H | -0.252902 | 1.908694 | -4.107957 |
| C | 1.061968 | -3.072852 | -3.115233 |
| H | -0.641855 | -1.974688 | -3.825737 |
| H | 2.972768 | -3.891309 | -2.583678 |
| C | 3.803122 | 0.937243 | -1.375907 |
| C | 4.900327 | 3.001029 | -1.882673 |
| C | 1.010913 | 4.716822 | -2.751704 |
| H | 2.820195 | 4.825243 | -1.630741 |
| C | -1.134423 | 4.464606 | -4.137807 |
| C | 0.295091 | -4.042949 | -2.321390 |
| O | 2.619566 | 0.197017 | -1.307242 |
| C | 4.998517 | 0.328960 | -1.051638 |
| H | 4.890154 | 4.007586 | -2.273239 |
| C | 6.125654 | 2.465082 | -1.443106 |
| H | 0.823169 | 5.770822 | -2.619077 |
| C | -1.318126 | 5.971425 | -3.940370 |
| C | -1.032450 | 4.180195 | -5.644669 |
| C | -2.364595 | 3.757191 | -3.551280 |
| C | -0.772649 | -3.620744 | -1.501060 |
| C | 0.589481 | -5.385443 | -2.339135 |
| P | 2.089478 | -0.187679 | 0.166538 |
| C | 6.182344 | 1.115030 | -1.007380 |
| C | 5.016137 | -1.132853 | -0.816365 |
| C | 7.310191 | 3.233376 | -1.440101 |
| H | -1.468787 | 6.206081 | -2.889469 |
| H | -2.204922 | 6.298395 | -4.479404 |
| H | -0.466646 | 6.528450 | -4.325501 |
| H | -1.887446 | 4.606578 | -6.165260 |
| H | -1.012252 | 3.112490 | -5.841390 |
| H | -0.125533 | 4.622358 | -6.053125 |
| H | -3.242330 | 3.984450 | -4.154444 |
| H | -2.536916 | 4.120941 | -2.541550 |
| H | -2.234114 | 2.679059 | -3.511211 |
| O | -1.079264 | -2.259012 | -1.443463 |
| C | -1.515413 | -4.480257 | -0.726068 |
| H | 1.395159 | -5.745729 | -2.962660 |
| C | -0.129434 | -6.312907 | -1.560153 |
| O | 3.406602 | -0.776201 | 0.884955 |
| N | 1.007663 | -1.285012 | -0.110422 |
| N | 1.695867 | 1.100706 | 1.029110 |
| C | 7.403799 | 0.610763 | -0.512892 |
| C | 5.807949 | -2.010704 | -1.611288 |
| C | 4.161164 | -1.667383 | 0.118214 |
| H | 7.262965 | 4.254123 | -1.789787 |
| C | 8.486818 | 2.705124 | -0.988078 |
| P | -0.539207 | -1.468741 | -0.142062 |
| C | -2.537920 | -3.924255 | 0.190034 |
| C | -1.197149 | -5.868042 | -0.734263 |
| C | 0.210092 | -7.682978 | -1.562516 |
| S | 2.267466 | 1.464943 | 2.463981 |
| H | 0.598057 | 2.897951 | 0.356613 |
| C | 8.527908 | 1.389868 | -0.500918 |
| H | 7.435714 | -0.400063 | -0.135319 |
| C | 6.680130 | -1.561354 | -2.625141 |
| C | 5.679207 | -3.410799 | -1.402194 |
| C | 3.990341 | -3.054788 | 0.312997 |
| H | 9.385987 | 3.301669 | -0.982962 |
| O | -0.830541 | -2.507950 | 1.060475 |
| N | -1.484956 | -0.170328 | -0.075225 |
| C | -2.140893 | -2.987884 | 1.120114 |
| C | -3.890629 | -4.359930 | 0.180864 |
| C | -1.856853 | -6.812915 | 0.079499 |
| H | 1.017603 | -8.011318 | -2.200899 |
| C | -0.457074 | -8.575111 | -0.771605 |
| O | 1.546749 | 2.637740 | 2.965569 |
| O | 2.378506 | 0.341512 | 3.376842 |
| H | 9.454364 | 0.996422 | -0.111643 |
| H | 6.778077 | -0.502745 | -2.806782 |
| C | 7.401808 | -2.447142 | -3.378160 |
| C | 6.446974 | -4.295648 | -2.189908 |
| C | 4.767452 | -3.898232 | -0.445942 |
| C | 2.991933 | -3.566015 | 1.261033 |
| S | -2.403845 | 0.368324 | -1.231741 |
| C | -2.978725 | -2.563552 | 2.182886 |
| C | -4.759659 | -3.909038 | 1.209722 |
| C | -4.407235 | -5.197004 | -0.830296 |
| C | -1.494444 | -8.132123 | 0.061350 |
| H | -2.654656 | -6.485278 | 0.727368 |
| H | -0.187527 | -9.620741 | -0.776792 |
| H | 8.061447 | -2.083810 | -4.152305 |
| C | 7.291218 | -3.827149 | -3.156400 |
| H | 6.346697 | -5.357277 | -2.015608 |
| H | 4.678674 | -4.967036 | -0.314203 |
| C | 2.807284 | -2.999073 | 2.517786 |
| C | 2.205888 | -4.664322 | 0.916884 |
| O | -1.807237 | 0.391137 | -2.553215 |
| O | -3.003508 | 1.644001 | -0.792896 |
| C | -4.267745 | -3.043902 | 2.207402 |
| C | -2.413407 | -1.779014 | 3.294077 |
| C | -6.095641 | -4.366060 | 1.220723 |
| C | -5.711629 | -5.607612 | -0.798536 |
| H | -3.755463 | -5.506692 | -1.633285 |
| H | -2.007194 | -8.840892 | 0.694688 |
| H | 7.871390 | -4.511847 | -3.756934 |
| C | 1.892708 | -3.534870 | 3.405466 |
| H | 3.387591 | -2.144151 | 2.825904 |
| C | 1.304933 | -5.198829 | 1.814033 |
| H | 2.293104 | -5.101099 | -0.067882 |
| H | -4.936029 | -2.743607 | 3.000869 |
| C | -2.734939 | -2.112477 | 4.608788 |
| C | -1.465368 | -0.778186 | 3.094736 |
| H | -6.748292 | -4.031866 | 2.013713 |
| C | -6.558661 | -5.203430 | 0.244676 |
| H | -6.098383 | -6.243374 | -1.580125 |
| C | 1.139872 | -4.658334 | 3.087777 |
| H | 1.790150 | -3.051832 | 4.362443 |
| H | 0.730122 | -6.061111 | 1.508487 |
| C | -2.107102 | -1.497006 | 5.677744 |
| H | -3.455441 | -2.894091 | 4.802506 |
| C | -0.814124 | -0.199963 | 4.164284 |
| H | -1.215636 | -0.448965 | 2.101337 |
| H | -7.582243 | -5.544582 | 0.259466 |
| C | 0.220025 | -5.341605 | 4.087446 |
| C | -1.109475 | -0.547894 | 5.479187 |
| H | -2.387885 | -1.799978 | 6.673827 |
| H | -0.022979 | 0.500726 | 3.952753 |
| C | 6.351578 | 1.987740 | 2.393173 |
| C | 0.819008 | -6.717294 | 4.419140 |
| C | 0.075003 | -4.546731 | 5.387832 |
| C | -1.176759 | -5.524976 | 3.483721 |
| C | -0.302818 | 0.076629 | 6.603313 |
| C | 6.474970 | 3.225983 | 1.774483 |
| C | 5.089751 | 1.422486 | 2.588463 |
| H | 0.195081 | -7.234517 | 5.145427 |
| H | 1.816263 | -6.602873 | 4.838708 |
| H | 0.893101 | -7.334688 | 3.527568 |
| H | -0.625458 | -5.055235 | 6.048347 |
| H | -0.308175 | -3.549094 | 5.188243 |
| H | 1.027352 | -4.469164 | 5.907069 |
| H | -1.147566 | -6.161696 | 2.604508 |
| H | -1.586564 | -4.560948 | 3.197158 |
| H | -1.843016 | -5.983391 | 4.212565 |
| C | 1.124629 | -0.484342 | 6.521677 |
| C | -0.259522 | 1.602692 | 6.429040 |
| C | -0.884946 | -0.236892 | 7.985050 |
| C | 5.341482 | 3.874501 | 1.291012 |
| C | 3.940610 | 2.082235 | 2.148536 |
| H | 1.747320 | -0.033662 | 7.291948 |
| H | 1.569627 | -0.279025 | 5.550636 |
| H | 1.112802 | -1.561611 | 6.676515 |
| H | 0.211409 | 2.058872 | 7.297473 |
| H | -1.267112 | 2.004525 | 6.332600 |
| H | 0.318737 | 1.880327 | 5.552051 |
| H | -0.854867 | -1.303979 | 8.191077 |
| H | -1.912709 | 0.111851 | 8.062967 |
| H | -0.297232 | 0.264530 | 8.751123 |
| C | 4.088709 | 3.304290 | 1.486524 |
| C | -4.752849 | -0.710562 | -0.236158 |
| C | -3.836605 | -0.736995 | -1.291445 |
| C | -5.933381 | -1.442898 | -0.281860 |
| C | -4.103290 | -1.571207 | -2.379036 |
| C | -6.204104 | -2.240717 | -1.391032 |
| C | -5.277550 | -2.325444 | -2.423736 |
| H | -4.537763 | 3.872280 | 2.509934 |
| H | -2.526910 | 3.681876 | 3.726624 |
| H | -1.529427 | 1.697927 | 1.570577 |
| N | -3.236796 | 3.811578 | 0.857569 |
| H | -3.054201 | 3.114817 | 0.115834 |
| S | -3.900009 | 5.195863 | 0.227014 |
| O | -3.041246 | 5.564128 | -0.885115 |
| O | -4.157189 | 6.110830 | 1.322921 |
| C | -5.475717 | 4.671997 | -0.440095 |
| C | -6.634680 | 5.299274 | 0.009593 |
| C | -5.508596 | 3.647562 | -1.389880 |
| C | -7.866162 | 4.897907 | -0.503557 |
| H | -6.567486 | 6.092899 | 0.757122 |
| C | -6.738239 | 3.240109 | -1.894524 |
| H | -4.593293 | 3.146499 | -1.717953 |
| C | -7.892630 | 3.874820 | -1.443835 |
| H | -8.798577 | 5.363030 | -0.182097 |
| H | -6.812340 | 2.439136 | -2.630768 |
| N | -9.199071 | 3.437232 | -1.980756 |
| O | -9.195259 | 2.524643 | -2.775333 |
| O | -10.184514 | 4.019918 | -1.589101 |
| F | -3.286752 | -1.680571 | -3.402115 |
| F | -5.525690 | -3.100758 | -3.464008 |
| F | -7.334446 | -2.911955 | -1.461314 |
| F | -4.533549 | 0.022560 | 0.843561 |
| F | -6.803559 | -1.371145 | 0.709912 |
| F | 7.661769 | 3.783767 | 1.641934 |
| F | 5.458572 | 5.039688 | 0.676477 |
| F | 3.041817 | 3.960463 | 1.017542 |
| F | 5.048227 | 0.260385 | 3.200588 |
| F | 7.431940 | 1.362838 | 2.829439 |
| Charge: |