| Title: | Hydroamination_S_initial_TS212_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490641 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C109H91F10N5O12P2S3 |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( oniom(B3LYP ) |
| Symmetry : | -- |
| 232 | |||
|---|---|---|---|
| Hydroamination_S_initial_TS212_0 | |||
| C | -0.963474 | 3.831437 | -1.420044 |
| C | -2.121409 | 3.654660 | -2.339490 |
| C | -3.454743 | 3.744211 | -1.612935 |
| C | -3.438586 | 5.060693 | -0.846974 |
| H | -2.018720 | 2.651420 | -2.803776 |
| H | -4.288121 | 3.714638 | -2.330409 |
| H | -3.488289 | 5.915828 | -1.539202 |
| C | 0.210230 | 4.580976 | -1.886705 |
| C | 1.495598 | 4.183884 | -1.478249 |
| C | 0.087375 | 5.660758 | -2.785682 |
| C | 2.625721 | 4.832236 | -1.964640 |
| H | 1.643860 | 3.358520 | -0.781894 |
| C | 1.217707 | 6.311066 | -3.262176 |
| H | -0.896222 | 6.023837 | -3.089149 |
| C | 2.489614 | 5.891087 | -2.859527 |
| H | 3.608418 | 4.509774 | -1.613644 |
| H | 1.106963 | 7.151148 | -3.953149 |
| H | 3.378129 | 6.403462 | -3.241214 |
| C | -0.751955 | 2.798339 | -0.366955 |
| H | -0.145742 | 3.167743 | 0.472062 |
| H | -1.690755 | 2.351706 | -0.008587 |
| H | -3.564819 | -3.253456 | 7.022702 |
| C | -2.674653 | -3.408735 | 6.416673 |
| C | -2.321265 | -2.122034 | 5.656801 |
| H | -1.867145 | -3.715495 | 7.075060 |
| H | -2.867745 | -4.215031 | 5.712474 |
| C | -1.138342 | -2.404233 | 4.744762 |
| C | -3.565052 | -1.668118 | 4.887132 |
| C | -1.941548 | -1.017940 | 6.652997 |
| C | -3.180069 | 1.264919 | 2.208689 |
| C | 0.046518 | -2.900792 | 5.285228 |
| C | -1.173817 | -2.198938 | 3.371732 |
| H | -3.390651 | -0.728363 | 4.368728 |
| H | -4.385578 | -1.514153 | 5.585468 |
| H | -3.871955 | -2.420946 | 4.165089 |
| H | -2.764247 | -0.837703 | 7.341778 |
| H | -1.727498 | -0.091591 | 6.125699 |
| H | -1.063577 | -1.290260 | 7.231624 |
| C | -4.200671 | 1.071592 | 1.277978 |
| C | -3.112202 | 2.424436 | 2.955086 |
| H | -2.462342 | 0.481632 | 2.390779 |
| C | 1.131648 | -3.202805 | 4.487987 |
| H | 0.132088 | -3.059187 | 6.349465 |
| C | -0.085819 | -2.484914 | 2.566723 |
| H | -2.062488 | -1.818901 | 2.896879 |
| C | -4.470790 | -0.265812 | 0.728856 |
| C | -5.063754 | 2.139826 | 1.041207 |
| C | -4.043546 | 3.451047 | 2.805215 |
| H | -2.345677 | 2.491962 | 3.711169 |
| C | 1.080813 | -3.003393 | 3.110112 |
| H | 2.037287 | -3.584114 | 4.937949 |
| H | -0.153512 | -2.312276 | 1.504188 |
| C | -3.439826 | -1.199419 | 0.459220 |
| C | -5.773300 | -0.705062 | 0.647297 |
| C | -4.982774 | 3.302656 | 1.788129 |
| H | -5.829152 | 2.052146 | 0.284339 |
| C | -4.109502 | 4.574213 | 3.828379 |
| C | 2.239440 | -3.367088 | 2.276758 |
| O | -2.111316 | -0.768728 | 0.483742 |
| C | -3.705945 | -2.537755 | 0.259499 |
| H | -6.580747 | -0.029452 | 0.886349 |
| C | -6.095976 | -2.028023 | 0.292952 |
| H | -5.707769 | 4.078047 | 1.597996 |
| C | -5.045319 | 5.711103 | 3.409409 |
| C | -4.651693 | 3.934695 | 5.118599 |
| C | -2.734951 | 5.194680 | 4.108683 |
| C | 2.799200 | -2.450393 | 1.353490 |
| C | 2.828771 | -4.597368 | 2.425243 |
| P | -1.272058 | -0.858943 | -0.904449 |
| C | -5.050685 | -2.969210 | 0.106341 |
| C | -2.591687 | -3.513029 | 0.266946 |
| C | -7.434549 | -2.455942 | 0.160446 |
| H | -4.705230 | 6.170860 | 2.483662 |
| H | -5.038123 | 6.479397 | 4.179073 |
| H | -6.070263 | 5.366971 | 3.295308 |
| H | -4.782290 | 4.692560 | 5.887618 |
| H | -3.966130 | 3.177936 | 5.491391 |
| H | -5.614114 | 3.462097 | 4.932823 |
| H | -2.800156 | 5.828379 | 4.990372 |
| H | -2.434677 | 5.823419 | 3.274385 |
| H | -1.973869 | 4.443215 | 4.298780 |
| O | 2.196515 | -1.192158 | 1.287944 |
| C | 3.960005 | -2.726279 | 0.662541 |
| H | 2.412391 | -5.303830 | 3.128790 |
| C | 3.941721 | -4.977303 | 1.651518 |
| O | -1.675450 | -2.295511 | -1.529331 |
| N | 0.200978 | -0.792944 | -0.426508 |
| N | -1.817399 | 0.213630 | -1.949345 |
| C | -5.381102 | -4.292051 | -0.254991 |
| C | -2.510159 | -4.523485 | 1.263766 |
| C | -1.576610 | -3.377494 | -0.649452 |
| H | -8.224217 | -1.735363 | 0.313372 |
| C | -7.723955 | -3.749307 | -0.172642 |
| P | 1.685334 | -0.502976 | -0.084517 |
| C | 4.626712 | -1.712105 | -0.178847 |
| C | 4.518125 | -4.037713 | 0.757647 |
| C | 4.490043 | -6.274241 | 1.743699 |
| S | -2.278250 | -0.077773 | -3.441312 |
| H | -0.169161 | 1.978281 | -0.823517 |
| C | -6.688088 | -4.669417 | -0.395882 |
| H | -4.584919 | -4.999614 | -0.429956 |
| C | -3.463497 | -4.671348 | 2.291341 |
| C | -1.381596 | -5.384310 | 1.249108 |
| C | -0.459200 | -4.243685 | -0.702313 |
| H | -8.749165 | -4.067573 | -0.281554 |
| O | 2.531741 | -1.265837 | -1.220301 |
| N | 2.002562 | 1.053185 | 0.111820 |
| C | 3.913190 | -1.047927 | -1.146249 |
| C | 6.004140 | -1.395619 | -0.005637 |
| C | 5.599000 | -4.460840 | -0.045662 |
| H | 4.045694 | -6.972427 | 2.438551 |
| C | 5.549620 | -6.644211 | 0.965051 |
| O | -2.660531 | 1.187301 | -4.062923 |
| O | -1.376870 | -0.936765 | -4.186717 |
| H | -6.930343 | -5.680612 | -0.684767 |
| H | -4.319859 | -4.014544 | 2.315360 |
| C | -3.312288 | -5.631507 | 3.253028 |
| C | -1.258111 | -6.364664 | 2.256679 |
| C | -0.403291 | -5.239890 | 0.248549 |
| C | 0.601415 | -4.084721 | -1.705480 |
| S | 3.172471 | 1.674416 | 0.992331 |
| C | 4.494063 | -0.129128 | -2.047236 |
| C | 6.616944 | -0.509618 | -0.928338 |
| C | 6.766340 | -1.874836 | 1.078831 |
| C | 6.099175 | -5.730124 | 0.054836 |
| H | 6.028928 | -3.769119 | -0.753153 |
| H | 5.962177 | -7.639502 | 1.037168 |
| H | -4.054194 | -5.738146 | 4.031042 |
| C | -2.200292 | -6.485911 | 3.238006 |
| H | -0.395831 | -7.015143 | 2.237555 |
| H | 0.420798 | -5.937312 | 0.241896 |
| C | 0.352718 | -3.612673 | -2.991742 |
| C | 1.912691 | -4.445398 | -1.393965 |
| O | 3.037387 | 3.130954 | 0.964097 |
| O | 4.489901 | 1.125804 | 0.727454 |
| C | 5.849110 | 0.081537 | -1.947768 |
| C | 3.666148 | 0.585335 | -3.029774 |
| C | 7.986782 | -0.206168 | -0.778876 |
| C | 8.085881 | -1.540815 | 1.209544 |
| H | 6.291920 | -2.493961 | 1.824115 |
| H | 6.922028 | -6.036859 | -0.573849 |
| H | -2.096111 | -7.235862 | 4.008006 |
| C | 1.374079 | -3.501142 | -3.917716 |
| H | -0.641201 | -3.335750 | -3.299424 |
| C | 2.920382 | -4.347548 | -2.329093 |
| H | 2.152978 | -4.799893 | -0.403017 |
| H | 6.341931 | 0.742375 | -2.645776 |
| C | 3.962236 | 1.905778 | -3.356613 |
| C | 2.572585 | -0.006314 | -3.662035 |
| H | 8.448835 | 0.457413 | -1.495671 |
| C | 8.709069 | -0.715435 | 0.262759 |
| H | 8.654963 | -1.906731 | 2.051437 |
| C | 2.679314 | -3.869956 | -3.615241 |
| H | 1.116254 | -3.118695 | -4.891312 |
| H | 3.913636 | -4.656510 | -2.039709 |
| C | 3.218457 | 2.593541 | -4.297682 |
| H | 4.780961 | 2.403765 | -2.858774 |
| C | 1.809885 | 0.699235 | -4.571285 |
| H | 2.310882 | -1.031695 | -3.457608 |
| H | 9.755052 | -0.470325 | 0.375763 |
| C | 3.810050 | -3.828601 | -4.630722 |
| C | 2.128287 | 2.006674 | -4.930637 |
| H | 3.506438 | 3.606355 | -4.529636 |
| H | 0.949190 | 0.205929 | -4.996091 |
| C | -5.282420 | -2.912480 | -3.521848 |
| C | 4.223688 | -5.276917 | -4.934608 |
| C | 3.397758 | -3.153021 | -5.941619 |
| C | 5.010894 | -3.061169 | -4.062374 |
| C | 1.289146 | 2.727495 | -5.972749 |
| C | -6.373682 | -2.195798 | -3.046370 |
| C | -4.033361 | -2.298494 | -3.635863 |
| H | 5.024386 | -5.293000 | -5.671289 |
| H | 3.377986 | -5.835198 | -5.330846 |
| H | 4.572586 | -5.779365 | -4.035963 |
| H | 4.251820 | -3.119085 | -6.615695 |
| H | 3.065966 | -2.132778 | -5.764287 |
| H | 2.603697 | -3.706534 | -6.436820 |
| H | 5.389996 | -3.522688 | -3.155222 |
| H | 4.730935 | -2.036897 | -3.832224 |
| H | 5.817699 | -3.041706 | -4.792723 |
| C | 1.150237 | 1.845922 | -7.221543 |
| C | -0.097826 | 3.002597 | -5.377929 |
| C | 1.906600 | 4.063517 | -6.399948 |
| C | -6.205034 | -0.877931 | -2.630628 |
| C | -3.854801 | -0.968219 | -3.253171 |
| H | 0.618062 | 2.385930 | -8.002004 |
| H | 0.594658 | 0.940028 | -7.001282 |
| H | 2.131733 | 1.568499 | -7.600870 |
| H | -0.723756 | 3.511220 | -6.108413 |
| H | -0.000047 | 3.637979 | -4.500257 |
| H | -0.598012 | 2.084120 | -5.082884 |
| H | 2.909403 | 3.918840 | -6.795396 |
| H | 1.947665 | 4.761379 | -5.566647 |
| H | 1.296214 | 4.511344 | -7.181675 |
| C | -4.955219 | -0.278756 | -2.738757 |
| C | 3.460387 | 0.273541 | 3.435554 |
| C | 2.719440 | 1.192151 | 2.690222 |
| C | 2.997044 | -0.189116 | 4.667340 |
| C | 1.505148 | 1.626300 | 3.219811 |
| C | 1.783288 | 0.259264 | 5.175666 |
| C | 1.032483 | 1.175057 | 4.446110 |
| H | -4.264990 | 5.142601 | -0.122710 |
| H | -3.597611 | 2.890555 | -0.931036 |
| H | -2.094121 | 4.378792 | -3.166184 |
| N | -2.136645 | 5.130269 | -0.156747 |
| H | -2.162358 | 4.568360 | 0.699495 |
| S | -1.666601 | 6.736136 | 0.294437 |
| O | -2.451040 | 7.087852 | 1.460820 |
| O | -1.734984 | 7.521797 | -0.921465 |
| C | 0.021786 | 6.491574 | 0.765976 |
| C | 0.327771 | 5.619191 | 1.813424 |
| C | 1.001762 | 7.203891 | 0.082440 |
| C | 1.659122 | 5.414800 | 2.148014 |
| H | -0.451417 | 5.087211 | 2.364437 |
| C | 2.335972 | 6.995197 | 0.419978 |
| H | 0.724859 | 7.883549 | -0.725175 |
| C | 2.636168 | 6.094893 | 1.432094 |
| H | 1.953600 | 4.721037 | 2.932661 |
| H | 3.141486 | 7.501817 | -0.112066 |
| N | 4.052173 | 5.833086 | 1.750050 |
| O | 4.868587 | 6.145205 | 0.912360 |
| O | 4.296296 | 5.342795 | 2.825951 |
| F | 0.726766 | 2.479801 | 2.559427 |
| F | -0.123871 | 1.618435 | 4.918988 |
| F | 1.354603 | -0.168003 | 6.346318 |
| F | 4.597983 | -0.230549 | 3.010424 |
| F | 3.708306 | -1.066518 | 5.354897 |
| F | -7.563299 | -2.761570 | -2.987407 |
| F | -7.236937 | -0.194275 | -2.161391 |
| F | -4.850137 | 0.973978 | -2.323748 |
| F | -3.054655 | -3.034207 | -4.112839 |
| F | -5.438647 | -4.171476 | -3.895087 |
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