| Title: | Hydroamination_S_second_TS8 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490660 |
| Program: | GRRM 26 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_second_TS8 | |||
| C | 0.220864 | 4.514551 | -1.101113 |
| C | -0.942308 | 5.284397 | -1.656024 |
| C | -1.571371 | 6.167803 | -0.589427 |
| C | -0.427336 | 6.972081 | 0.017493 |
| H | -1.629492 | 4.502085 | -2.027731 |
| H | -2.324214 | 6.844836 | -1.022758 |
| H | -0.087902 | 7.744255 | -0.691505 |
| C | 1.384521 | 4.267990 | -1.973022 |
| C | 2.085781 | 3.053229 | -1.881704 |
| C | 1.795028 | 5.218977 | -2.926328 |
| C | 3.181234 | 2.813467 | -2.705172 |
| H | 1.792656 | 2.278435 | -1.171954 |
| C | 2.894022 | 4.978587 | -3.741064 |
| H | 1.288269 | 6.181357 | -3.006730 |
| C | 3.592272 | 3.773271 | -3.627170 |
| H | 3.713276 | 1.866512 | -2.611763 |
| H | 3.210390 | 5.736714 | -4.462132 |
| H | 4.464519 | 3.585668 | -4.260312 |
| C | -0.093194 | 3.506955 | -0.051935 |
| H | 0.791409 | 3.211046 | 0.532892 |
| H | -0.912816 | 3.821787 | 0.611383 |
| H | -5.695866 | -0.045052 | 5.175838 |
| C | -4.939117 | -0.508728 | 4.545432 |
| C | -3.778312 | -1.018611 | 5.408761 |
| H | -5.407575 | -1.318878 | 3.995006 |
| H | -4.586765 | 0.231382 | 3.831971 |
| C | -2.716737 | -1.674685 | 4.537985 |
| C | -3.235853 | 0.161640 | 6.220157 |
| C | -4.301263 | -2.080313 | 6.389085 |
| C | -2.218780 | 1.672276 | 2.929736 |
| C | -1.370966 | -1.329716 | 4.593803 |
| C | -3.073449 | -2.713583 | 3.680694 |
| H | -2.455120 | -0.159416 | 6.905473 |
| H | -4.041434 | 0.593529 | 6.811450 |
| H | -2.844234 | 0.937123 | 5.566285 |
| H | -5.054551 | -1.648916 | 7.045340 |
| H | -3.486623 | -2.461452 | 7.001328 |
| H | -4.747319 | -2.916278 | 5.856598 |
| C | -3.181964 | 2.303423 | 2.142960 |
| C | -1.252002 | 2.398836 | 3.589394 |
| H | -2.224836 | 0.602729 | 3.048071 |
| C | -0.412911 | -2.012604 | 3.865399 |
| H | -1.037560 | -0.521920 | 5.224320 |
| C | -2.125504 | -3.405414 | 2.956428 |
| H | -4.107704 | -3.008616 | 3.582118 |
| C | -4.240179 | 1.526632 | 1.480396 |
| C | -3.139570 | 3.692826 | 2.061741 |
| C | -1.209033 | 3.788353 | 3.521220 |
| H | -0.517634 | 1.855637 | 4.160067 |
| C | -0.773464 | -3.083548 | 3.055594 |
| H | 0.620945 | -1.716627 | 3.950013 |
| H | -2.440069 | -4.203315 | 2.299263 |
| C | -3.991413 | 0.209076 | 1.019276 |
| C | -5.522381 | 2.013634 | 1.364052 |
| C | -2.175717 | 4.418892 | 2.744822 |
| H | -3.861889 | 4.217320 | 1.452700 |
| C | -0.151199 | 4.525779 | 4.323271 |
| C | 0.222185 | -3.910957 | 2.361127 |
| O | -2.700876 | -0.307551 | 1.120967 |
| C | -4.992045 | -0.602382 | 0.527436 |
| H | -5.762093 | 2.993597 | 1.749085 |
| C | -6.552854 | 1.263991 | 0.764942 |
| H | -2.200132 | 5.496315 | 2.669273 |
| C | 1.234724 | 3.968688 | 3.971003 |
| C | -0.152973 | 6.038903 | 4.080916 |
| C | -0.433365 | 4.286092 | 5.814854 |
| C | 1.302844 | -3.337567 | 1.657561 |
| C | 0.117846 | -5.282063 | 2.362046 |
| P | -1.896420 | -0.514265 | -0.265131 |
| C | -6.289534 | -0.059747 | 0.324602 |
| C | -4.686479 | -2.030333 | 0.285409 |
| C | -7.852483 | 1.791220 | 0.602377 |
| H | 1.998155 | 4.484545 | 4.550221 |
| H | 1.450398 | 4.088119 | 2.910136 |
| H | 1.310481 | 2.906290 | 4.179830 |
| H | 0.619834 | 6.505828 | 4.688250 |
| H | -1.105754 | 6.479646 | 4.365791 |
| H | 0.054260 | 6.285786 | 3.040900 |
| H | -0.384669 | 3.227693 | 6.051882 |
| H | -1.424992 | 4.650299 | 6.076309 |
| H | 0.298857 | 4.808823 | 6.426400 |
| O | 1.443863 | -1.946906 | 1.637764 |
| C | 2.213468 | -4.084478 | 0.947538 |
| H | -0.687928 | -5.753186 | 2.906671 |
| C | 1.027382 | -6.098429 | 1.663686 |
| O | -2.957406 | -1.323299 | -1.179620 |
| N | -0.667860 | -1.385013 | 0.152164 |
| N | -1.672300 | 0.872381 | -1.020285 |
| C | -7.315639 | -0.778209 | -0.324547 |
| C | -5.381155 | -3.063132 | 0.977190 |
| C | -3.632300 | -2.361680 | -0.534050 |
| H | -8.049936 | 2.793332 | 0.953426 |
| C | -8.834860 | 1.058577 | -0.002333 |
| P | 0.883358 | -1.230455 | 0.299570 |
| C | 3.226581 | -3.404795 | 0.109901 |
| C | 2.087268 | -5.503505 | 0.928277 |
| C | 0.882540 | -7.502491 | 1.649106 |
| S | -2.008279 | 1.204481 | -2.529356 |
| H | -0.461515 | 2.596811 | -0.567909 |
| C | -8.557787 | -0.229218 | -0.486169 |
| H | -7.101908 | -1.767993 | -0.698666 |
| C | -6.426572 | -2.811238 | 1.890662 |
| C | -4.966371 | -4.407548 | 0.778460 |
| C | -3.189903 | -3.688982 | -0.721221 |
| H | -9.823570 | 1.471802 | -0.129208 |
| O | 1.453027 | -2.164852 | -0.885076 |
| N | 1.540286 | 0.225860 | 0.294337 |
| C | 2.799870 | -2.523570 | -0.862479 |
| C | 4.611137 | -3.700845 | 0.224548 |
| C | 2.932170 | -6.344212 | 0.173088 |
| H | 0.078646 | -7.942156 | 2.221933 |
| C | 1.729592 | -8.289580 | 0.921866 |
| O | -1.500875 | 2.538640 | -2.841665 |
| O | -1.694319 | 0.146923 | -3.472769 |
| H | -9.332922 | -0.784081 | -0.992129 |
| H | -6.736242 | -1.793680 | 2.070878 |
| C | -7.046411 | -3.836092 | 2.551975 |
| C | -5.636209 | -5.441588 | 1.467458 |
| C | -3.877456 | -4.685981 | -0.069713 |
| C | -2.025559 | -3.991750 | -1.563829 |
| S | 2.271490 | 0.921938 | 1.511811 |
| C | 3.659414 | -2.053276 | -1.891280 |
| C | 5.493244 | -3.215737 | -0.775061 |
| C | 5.141451 | -4.433520 | 1.306955 |
| C | 2.756861 | -7.701090 | 0.170466 |
| H | 3.724527 | -5.907475 | -0.413771 |
| H | 1.609873 | -9.362784 | 0.913034 |
| H | -7.841857 | -3.623646 | 3.251075 |
| C | -6.655655 | -5.165010 | 2.333759 |
| H | -5.318184 | -6.460557 | 1.300041 |
| H | -3.574331 | -5.714691 | -0.202109 |
| C | -1.843376 | -3.399219 | -2.808807 |
| C | -1.087435 | -4.931094 | -1.140996 |
| O | 1.588038 | 0.791760 | 2.787526 |
| O | 2.650360 | 2.284524 | 1.119436 |
| C | 4.980407 | -2.444324 | -1.834455 |
| C | 3.153824 | -1.240078 | -3.008664 |
| C | 6.865618 | -3.535945 | -0.687022 |
| C | 6.480070 | -4.705309 | 1.374928 |
| H | 4.473706 | -4.767467 | 2.086936 |
| H | 3.411668 | -8.327786 | -0.417029 |
| H | -7.159814 | -5.961939 | 2.859878 |
| C | -0.784363 | -3.771171 | -3.617046 |
| H | -2.538394 | -2.656604 | -3.167340 |
| C | -0.034685 | -5.295322 | -1.954500 |
| H | -1.177469 | -5.376559 | -0.160564 |
| H | 5.659585 | -2.161479 | -2.623915 |
| C | 3.999019 | -0.376013 | -3.703605 |
| C | 1.829410 | -1.319851 | -3.443043 |
| H | 7.530319 | -3.172964 | -1.456782 |
| C | 7.347087 | -4.267749 | 0.361756 |
| H | 6.878741 | -5.255423 | 2.213558 |
| C | 0.130835 | -4.740167 | -3.221862 |
| H | -0.695131 | -3.289498 | -4.576592 |
| H | 0.658622 | -6.038704 | -1.589723 |
| C | 3.537334 | 0.382204 | -4.765830 |
| H | 5.031804 | -0.271569 | -3.403132 |
| C | 1.364765 | -0.524464 | -4.469127 |
| H | 1.140000 | -2.008752 | -2.987330 |
| H | 8.399104 | -4.498634 | 0.427909 |
| C | 1.234849 | -5.251851 | -4.134539 |
| C | 2.203382 | 0.349570 | -5.154599 |
| H | 4.241535 | 1.020671 | -5.275491 |
| H | 0.316336 | -0.586224 | -4.712003 |
| C | -6.061987 | 0.749653 | -3.180413 |
| C | 0.900086 | -6.706191 | -4.501600 |
| C | 1.358479 | -4.439839 | -5.427099 |
| C | 2.588203 | -5.206704 | -3.415380 |
| C | 1.625687 | 1.216610 | -6.258118 |
| C | -6.587989 | 1.876915 | -2.561316 |
| C | -4.684388 | 0.518448 | -3.169797 |
| H | 1.661658 | -7.112049 | -5.164476 |
| H | -0.061519 | -6.755567 | -5.008281 |
| H | 0.849389 | -7.329735 | -3.612538 |
| H | 2.180518 | -4.832592 | -6.023000 |
| H | 1.566109 | -3.394464 | -5.211111 |
| H | 0.452362 | -4.509655 | -6.023982 |
| H | 2.591150 | -5.841496 | -2.534439 |
| H | 2.817439 | -4.190353 | -3.108187 |
| H | 3.376408 | -5.550677 | -4.082686 |
| C | 0.932045 | 0.322014 | -7.295405 |
| C | 0.599768 | 2.171839 | -5.631096 |
| C | 2.690953 | 2.047531 | -6.979230 |
| C | -5.740243 | 2.753183 | -1.888940 |
| C | -3.817691 | 1.406085 | -2.530158 |
| H | 0.565006 | 0.924679 | -8.123758 |
| H | 0.087631 | -0.199687 | -6.856373 |
| H | 1.629795 | -0.415593 | -7.687829 |
| H | 0.122659 | 2.768497 | -6.406306 |
| H | 1.086513 | 2.844127 | -4.927717 |
| H | -0.169548 | 1.631922 | -5.086137 |
| H | 3.445983 | 1.407928 | -7.431416 |
| H | 3.170581 | 2.742935 | -6.295000 |
| H | 2.222749 | 2.628074 | -7.771660 |
| C | -4.372530 | 2.506803 | -1.873646 |
| C | 4.757092 | 0.141919 | 0.575638 |
| C | 3.856981 | 0.051593 | 1.639528 |
| C | 6.010684 | -0.454458 | 0.625037 |
| C | 4.235722 | -0.687341 | 2.760900 |
| C | 6.390084 | -1.148927 | 1.769415 |
| C | 5.493710 | -1.287479 | 2.822242 |
| H | -0.695756 | 7.469842 | 0.962588 |
| H | -2.082959 | 5.565594 | 0.177311 |
| H | -0.644771 | 5.890557 | -2.523650 |
| N | 0.709049 | 6.044035 | 0.217983 |
| H | 0.607010 | 5.524408 | 1.097060 |
| S | 2.215012 | 6.936775 | 0.335334 |
| O | 2.051977 | 7.813473 | 1.479032 |
| O | 2.453855 | 7.466979 | -0.989642 |
| C | 3.394857 | 5.683829 | 0.741231 |
| C | 3.606038 | 5.397221 | 2.091076 |
| C | 4.111971 | 5.062355 | -0.277673 |
| C | 4.520107 | 4.407221 | 2.427534 |
| H | 3.069322 | 5.950735 | 2.863740 |
| C | 5.045127 | 4.090464 | 0.063668 |
| H | 3.950536 | 5.339581 | -1.320983 |
| C | 5.215530 | 3.775428 | 1.404766 |
| H | 4.693799 | 4.117907 | 3.463993 |
| H | 5.619132 | 3.563553 | -0.697968 |
| N | 6.172574 | 2.712301 | 1.757360 |
| O | 6.949122 | 2.357098 | 0.898001 |
| O | 6.115069 | 2.254834 | 2.876374 |
| F | 3.445210 | -0.851424 | 3.799356 |
| F | 5.848383 | -1.971303 | 3.896961 |
| F | 7.594806 | -1.675098 | 1.854850 |
| F | 4.453915 | 0.828694 | -0.517366 |
| F | 6.851816 | -0.326028 | -0.383960 |
| F | -7.882874 | 2.119484 | -2.615420 |
| F | -6.235215 | 3.821982 | -1.284628 |
| F | -3.612773 | 3.370230 | -1.212467 |
| F | -4.260829 | -0.558880 | -3.791760 |
| F | -6.870221 | -0.092497 | -3.801518 |
| Charge: |