| Title: | Hydroamination_S_initial_TS272_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490647 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_initial_TS272_0 | |||
| C | -1.861141 | 3.282980 | 2.708007 |
| C | -1.401435 | 4.715030 | 2.847881 |
| C | -2.315370 | 5.717836 | 2.124134 |
| C | -2.745914 | 5.128054 | 0.786517 |
| H | -0.385660 | 4.772311 | 2.425666 |
| H | -3.214524 | 5.921392 | 2.726210 |
| H | -3.447781 | 5.801742 | 0.261405 |
| C | -2.767104 | 2.675850 | 3.668426 |
| C | -3.117527 | 1.316912 | 3.545281 |
| C | -3.341382 | 3.428136 | 4.714734 |
| C | -3.970221 | 0.718538 | 4.461400 |
| H | -2.750027 | 0.725825 | 2.708786 |
| C | -4.200974 | 2.830494 | 5.623640 |
| H | -3.116270 | 4.490432 | 4.825311 |
| C | -4.507777 | 1.471486 | 5.503558 |
| H | -4.223630 | -0.337475 | 4.346308 |
| H | -4.635744 | 3.423147 | 6.432229 |
| H | -5.182747 | 1.002349 | 6.225241 |
| C | -1.007834 | 2.460998 | 1.849445 |
| H | -1.418998 | 1.504381 | 1.512414 |
| H | -0.598304 | 3.018992 | 0.992631 |
| H | 4.777195 | 2.369204 | -5.307411 |
| C | 4.271459 | 1.586704 | -4.744353 |
| C | 3.252464 | 0.869741 | -5.637949 |
| H | 5.021121 | 0.894438 | -4.374490 |
| H | 3.776565 | 2.043918 | -3.891412 |
| C | 2.559568 | -0.236631 | -4.856429 |
| C | 2.274636 | 1.916299 | -6.180353 |
| C | 3.981238 | 0.227182 | -6.828408 |
| C | 1.254850 | 2.664795 | -2.510037 |
| C | 1.177791 | -0.321430 | -4.734532 |
| C | 3.315317 | -1.251358 | -4.271916 |
| H | 1.561217 | 1.467686 | -6.867588 |
| H | 2.828814 | 2.679032 | -6.724636 |
| H | 1.736881 | 2.404933 | -5.371551 |
| H | 4.471416 | 0.992612 | -7.426704 |
| H | 3.273489 | -0.304984 | -7.460613 |
| H | 4.735528 | -0.478661 | -6.490830 |
| C | 2.038673 | 3.416230 | -1.634047 |
| C | 0.047993 | 3.144689 | -2.970356 |
| H | 1.593549 | 1.704157 | -2.860119 |
| C | 0.570336 | -1.383589 | -4.090796 |
| H | 0.539717 | 0.440293 | -5.150708 |
| C | 2.718184 | -2.316761 | -3.629302 |
| H | 4.393773 | -1.225415 | -4.324421 |
| C | 3.388580 | 2.964892 | -1.260404 |
| C | 1.535931 | 4.642405 | -1.207860 |
| C | -0.428399 | 4.400349 | -2.601744 |
| H | -0.524195 | 2.516091 | -3.632220 |
| C | 1.331651 | -2.409566 | -3.540923 |
| H | -0.506153 | -1.413637 | -4.036506 |
| H | 3.337566 | -3.080464 | -3.181587 |
| C | 3.672514 | 1.586108 | -1.098208 |
| C | 4.437522 | 3.850668 | -1.171759 |
| C | 0.328831 | 5.124837 | -1.687511 |
| H | 2.092886 | 5.233553 | -0.495643 |
| C | -1.700725 | 4.918973 | -3.252765 |
| C | 0.697605 | -3.575948 | -2.910121 |
| O | 2.607196 | 0.688746 | -1.159510 |
| C | 4.956638 | 1.105011 | -0.940328 |
| H | 4.265731 | 4.904222 | -1.335571 |
| C | 5.747825 | 3.420953 | -0.885210 |
| H | 0.000515 | 6.096036 | -1.348568 |
| C | -2.877797 | 4.005441 | -2.882367 |
| C | -2.037947 | 6.358242 | -2.850208 |
| C | -1.503398 | 4.897353 | -4.777161 |
| C | -0.372462 | -3.400545 | -2.007128 |
| C | 1.115280 | -4.861157 | -3.157864 |
| P | 2.206966 | -0.055219 | 0.217960 |
| C | 6.017800 | 2.032877 | -0.754386 |
| C | 5.186260 | -0.356925 | -1.015415 |
| C | 6.810393 | 4.339110 | -0.741028 |
| H | -3.747448 | 4.255703 | -3.487953 |
| H | -3.143665 | 4.123612 | -1.834180 |
| H | -2.630651 | 2.959002 | -3.038568 |
| H | -2.948167 | 6.671764 | -3.357940 |
| H | -1.239266 | 7.036081 | -3.142703 |
| H | -2.204371 | 6.450196 | -1.779845 |
| H | -1.387751 | 3.882164 | -5.142686 |
| H | -0.616822 | 5.465141 | -5.051924 |
| H | -2.364250 | 5.340977 | -5.273130 |
| O | -0.797474 | -2.102366 | -1.719982 |
| C | -1.004181 | -4.441478 | -1.368611 |
| H | 1.926680 | -5.034657 | -3.850212 |
| C | 0.513242 | -5.968649 | -2.528350 |
| O | 3.629865 | -0.588203 | 0.755678 |
| N | 1.257395 | -1.204089 | -0.273329 |
| N | 1.698985 | 0.945567 | 1.347788 |
| C | 7.322590 | 1.624554 | -0.405954 |
| C | 6.047299 | -0.942290 | -1.988648 |
| C | 4.458642 | -1.184104 | -0.193629 |
| H | 6.601366 | 5.392074 | -0.860338 |
| C | 8.072172 | 3.909569 | -0.438367 |
| P | -0.275579 | -1.485774 | -0.320723 |
| C | -2.047793 | -4.140797 | -0.360800 |
| C | -0.558656 | -5.771312 | -1.615561 |
| C | 0.974596 | -7.280618 | -2.769136 |
| S | 2.286502 | 1.085203 | 2.812470 |
| H | -0.124983 | 2.247076 | 2.501072 |
| C | 8.324188 | 2.542606 | -0.248065 |
| H | 7.516570 | 0.573284 | -0.256186 |
| C | 6.811844 | -0.183467 | -2.899699 |
| C | 6.104220 | -2.360763 | -2.075764 |
| C | 4.485521 | -2.593146 | -0.278722 |
| H | 8.876574 | 4.619477 | -0.322667 |
| O | -0.464122 | -2.717666 | 0.708518 |
| N | -1.304959 | -0.282942 | -0.050022 |
| C | -1.721967 | -3.321353 | 0.699559 |
| C | -3.351809 | -4.702474 | -0.423941 |
| C | -1.096975 | -6.896232 | -0.956363 |
| H | 1.783938 | -7.420099 | -3.471249 |
| C | 0.420488 | -8.351361 | -2.126301 |
| O | 1.433698 | 1.999031 | 3.578798 |
| O | 2.625507 | -0.167806 | 3.460071 |
| H | 9.315811 | 2.218786 | 0.028446 |
| H | 6.773666 | 0.893440 | -2.852408 |
| C | 7.601385 | -0.792108 | -3.837442 |
| C | 6.935516 | -2.954483 | -3.049808 |
| C | 5.314391 | -3.154150 | -1.219544 |
| C | 3.607997 | -3.386780 | 0.591680 |
| S | -2.310233 | 0.361172 | -1.070336 |
| C | -2.572776 | -3.140979 | 1.819771 |
| C | -4.232385 | -4.506233 | 0.672869 |
| C | -3.813345 | -5.416543 | -1.549480 |
| C | -0.618940 | -8.153614 | -1.206304 |
| H | -1.891471 | -6.757093 | -0.240383 |
| H | 0.782352 | -9.351152 | -2.314927 |
| H | 8.176308 | -0.193203 | -4.528226 |
| C | 7.669103 | -2.190190 | -3.912767 |
| H | 6.975218 | -4.032974 | -3.102370 |
| H | 5.367350 | -4.229504 | -1.312313 |
| C | 3.472529 | -3.089671 | 1.944200 |
| C | 2.873204 | -4.451932 | 0.077997 |
| O | -1.789683 | 0.621396 | -2.398828 |
| O | -2.973421 | 1.504641 | -0.416564 |
| C | -3.805200 | -3.752388 | 1.783925 |
| C | -2.091001 | -2.436334 | 3.020247 |
| C | -5.516981 | -5.090594 | 0.627412 |
| C | -5.071467 | -5.952875 | -1.568709 |
| H | -3.157843 | -5.528848 | -2.399788 |
| H | -1.040467 | -9.003306 | -0.689777 |
| H | 8.298955 | -2.654424 | -4.656997 |
| C | 2.624387 | -3.827321 | 2.746344 |
| H | 4.033265 | -2.282838 | 2.388091 |
| C | 2.038256 | -5.192475 | 0.891200 |
| H | 2.940159 | -4.695220 | -0.973043 |
| H | -4.484452 | -3.639258 | 2.615763 |
| C | -1.268831 | -1.313450 | 2.952703 |
| C | -2.395960 | -2.934691 | 4.286197 |
| H | -6.177192 | -4.950338 | 1.470586 |
| C | -5.924178 | -5.805113 | -0.464227 |
| H | -5.417072 | -6.491272 | -2.437879 |
| C | 1.889986 | -4.895128 | 2.243899 |
| H | 2.549816 | -3.540938 | 3.781633 |
| H | 1.497188 | -6.015923 | 0.449534 |
| C | -0.745189 | -0.745139 | 4.095892 |
| H | -1.023581 | -0.863694 | 2.006362 |
| C | -1.887086 | -2.345162 | 5.429939 |
| H | -3.009864 | -3.819073 | 4.379835 |
| H | -6.909790 | -6.243585 | -0.492074 |
| C | 1.024081 | -5.764743 | 3.142429 |
| C | -1.036618 | -1.246327 | 5.360566 |
| H | -0.075009 | 0.090288 | 3.979680 |
| H | -2.148703 | -2.778322 | 6.382254 |
| C | 6.231838 | 2.282280 | 2.737601 |
| C | 1.814824 | -7.045673 | 3.450876 |
| C | 0.676532 | -5.061346 | 4.458819 |
| C | -0.289609 | -6.136936 | 2.445800 |
| C | -0.375843 | -0.617129 | 6.572263 |
| C | 6.120370 | 3.624277 | 2.394887 |
| C | 5.088669 | 1.486485 | 2.841887 |
| H | 1.234968 | -7.701600 | 4.097292 |
| H | 2.749404 | -6.802117 | 3.951522 |
| H | 2.049056 | -7.581004 | 2.533512 |
| H | -0.041689 | -5.660522 | 5.016039 |
| H | 0.234891 | -4.086512 | 4.266891 |
| H | 1.556460 | -4.935243 | 5.084401 |
| H | -0.800083 | -5.239139 | 2.109626 |
| H | -0.941525 | -6.667508 | 3.137666 |
| H | -0.119278 | -6.782151 | 1.588756 |
| C | -0.995899 | -1.095086 | 7.889263 |
| C | 1.108920 | -1.009196 | 6.543197 |
| C | -0.503707 | 0.912256 | 6.505885 |
| C | 4.870346 | 4.160094 | 2.095635 |
| C | 3.825028 | 2.021915 | 2.589174 |
| H | -0.527037 | -0.576633 | 8.722971 |
| H | -0.840902 | -2.161261 | 8.034803 |
| H | -2.063007 | -0.883207 | 7.913517 |
| H | 1.635194 | -0.545008 | 7.374850 |
| H | 1.576333 | -0.692446 | 5.613593 |
| H | 1.213099 | -2.089393 | 6.627949 |
| H | -1.546117 | 1.202446 | 6.381506 |
| H | 0.073836 | 1.323551 | 5.683026 |
| H | -0.130633 | 1.351824 | 7.428889 |
| C | 3.737829 | 3.360720 | 2.198633 |
| C | -4.505920 | -1.055947 | -0.143481 |
| C | -3.664169 | -0.833493 | -1.237886 |
| C | -5.622695 | -1.878429 | -0.245834 |
| C | -3.934379 | -1.507394 | -2.430833 |
| C | -5.903123 | -2.509952 | -1.455024 |
| C | -5.045822 | -2.345671 | -2.536781 |
| H | -1.876744 | 4.970259 | 0.126200 |
| H | -1.782507 | 6.671759 | 1.978679 |
| H | -1.318726 | 4.982615 | 3.912105 |
| N | -3.335927 | 3.813508 | 1.030103 |
| H | -3.064751 | 3.033801 | 0.400092 |
| S | -4.987218 | 3.730702 | 1.359284 |
| O | -5.296570 | 4.859168 | 2.222344 |
| O | -5.272775 | 2.367814 | 1.742360 |
| C | -5.752978 | 4.027241 | -0.227577 |
| C | -6.394485 | 5.242004 | -0.459026 |
| C | -5.688665 | 3.022658 | -1.195356 |
| C | -6.984522 | 5.467820 | -1.700271 |
| H | -6.436991 | 5.995196 | 0.330967 |
| C | -6.272932 | 3.250447 | -2.436321 |
| H | -5.152721 | 2.092521 | -0.988483 |
| C | -6.909669 | 4.467552 | -2.662858 |
| H | -7.498997 | 6.401707 | -1.928974 |
| H | -6.237898 | 2.501582 | -3.228263 |
| N | -7.525989 | 4.710859 | -3.985234 |
| O | -7.437619 | 3.829516 | -4.809060 |
| O | -8.074677 | 5.776124 | -4.154744 |
| F | -3.179401 | -1.383585 | -3.499658 |
| F | -5.301293 | -2.966058 | -3.675528 |
| F | -6.978802 | -3.261323 | -1.573746 |
| F | -4.273730 | -0.487282 | 1.024179 |
| F | -6.425033 | -2.050206 | 0.789755 |
| F | 7.194177 | 4.388456 | 2.351356 |
| F | 4.764321 | 5.430737 | 1.739859 |
| F | 2.572777 | 3.917208 | 1.909621 |
| F | 5.268687 | 0.231732 | 3.189191 |
| F | 7.422626 | 1.769639 | 2.998564 |
| Charge: |