| Title: | Mannich_R_initial_TS13_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490248 |
| Program: | GRRM 23 |
| Author: | Matsutani, Satoshi |
| Formula: | C53H48N3O11PSi |
| Calculation type: | Geometry optimization (Phase gas) |
| Method(s): | DFT ( wB97XD ) |
| Symmetry : | -- |
| Temperature | 298.15 K |
| Pressure | 1.00 atm |
| 117 | |||
|---|---|---|---|
| Mannich_R_initial_TS13_0 | |||
| C | 2.716949 | 2.791107 | -0.482073 |
| H | 3.448705 | 4.696968 | 0.150809 |
| C | 3.661203 | 3.626641 | 0.066445 |
| C | 4.206124 | 0.865112 | -0.095244 |
| C | 3.033703 | 1.405191 | -0.595519 |
| C | 3.354259 | -1.402061 | 0.364200 |
| C | 4.369528 | -0.615300 | -0.151801 |
| C | 4.482511 | -3.436809 | -0.242911 |
| C | 3.376698 | -2.825889 | 0.298957 |
| H | 4.528657 | -4.529249 | -0.290998 |
| O | 2.255538 | -0.806627 | 0.916214 |
| O | 2.109856 | 0.568685 | -1.152531 |
| P | 1.100580 | -0.210422 | -0.100368 |
| O | 0.404120 | -1.310196 | -0.846061 |
| O | 0.295594 | 0.795968 | 0.660343 |
| H | -1.370960 | 1.164014 | -0.067630 |
| H | -4.640458 | 0.846545 | -4.997546 |
| C | -4.186848 | 0.925625 | -4.005932 |
| C | -2.983922 | 1.118023 | -1.460692 |
| C | -2.908444 | 0.429478 | -3.781864 |
| C | -4.864074 | 1.548802 | -2.960892 |
| C | -4.258889 | 1.646204 | -1.713149 |
| C | -2.280628 | 0.516952 | -2.531402 |
| H | -2.332818 | -0.041028 | -4.582805 |
| H | -5.847978 | 1.997767 | -3.118167 |
| H | -4.773866 | 2.216210 | -0.937910 |
| N | -2.400212 | 1.234956 | -0.172688 |
| C | -3.134983 | 1.418650 | 0.936694 |
| H | -4.193536 | 1.582643 | 0.742725 |
| C | -2.680984 | 2.184885 | 2.118317 |
| C | -2.023635 | 3.744493 | 4.354470 |
| C | -3.653116 | 2.972285 | 2.754706 |
| C | -1.370582 | 2.188140 | 2.614123 |
| C | -1.052301 | 2.963364 | 3.727370 |
| C | -3.328601 | 3.750200 | 3.861778 |
| H | -4.676256 | 2.989061 | 2.367468 |
| H | -0.595302 | 1.600807 | 2.116207 |
| H | -0.025618 | 2.956941 | 4.104663 |
| H | -4.096770 | 4.365524 | 4.338131 |
| H | -1.763630 | 4.352467 | 5.225940 |
| O | -1.008029 | 0.107187 | -2.479315 |
| H | -0.688275 | -0.491666 | -1.743796 |
| C | 2.160111 | -3.582046 | 0.688225 |
| C | -3.462103 | -0.538201 | 1.898383 |
| C | -4.412318 | -0.817562 | 0.918603 |
| O | -4.114511 | -1.316325 | -0.238607 |
| Si | -3.993239 | -2.856052 | -1.035875 |
| C | -2.211616 | -3.143048 | -1.473356 |
| C | -5.033752 | -2.640073 | -2.571454 |
| C | -4.711367 | -4.086271 | 0.171002 |
| O | -5.666674 | -0.427909 | 1.109693 |
| C | -6.599721 | -0.539136 | 0.046572 |
| H | -1.882373 | -2.451199 | -2.267724 |
| H | -2.094604 | -4.175284 | -1.851653 |
| H | -1.514604 | -3.006054 | -0.630661 |
| H | -4.892443 | -3.497244 | -3.254315 |
| H | -4.722939 | -1.724354 | -3.106489 |
| H | -6.111217 | -2.561432 | -2.346914 |
| H | -4.133189 | -4.142302 | 1.110276 |
| H | -4.701586 | -5.100184 | -0.266431 |
| H | -5.757947 | -3.836171 | 0.422491 |
| H | -6.852540 | -1.596057 | -0.139387 |
| H | -6.204067 | -0.083614 | -0.876427 |
| H | -7.497570 | -0.004389 | 0.384510 |
| C | 1.350182 | 3.275781 | -0.812603 |
| C | 0.623031 | 3.945546 | 0.182223 |
| C | -0.699351 | 4.315786 | -0.022173 |
| C | -1.278104 | 4.043444 | -1.256953 |
| C | -0.575314 | 3.414641 | -2.279868 |
| C | 0.735383 | 3.014407 | -2.044033 |
| H | 1.082932 | 4.117491 | 1.158543 |
| H | -1.289340 | 4.783631 | 0.767305 |
| N | -2.687100 | 4.382799 | -1.467733 |
| H | -1.069450 | 3.208449 | -3.230096 |
| H | 1.274716 | 2.466559 | -2.818325 |
| C | 1.590395 | -4.472933 | -0.230603 |
| C | 0.367851 | -5.078833 | 0.026308 |
| C | -0.287828 | -4.774528 | 1.214586 |
| C | 0.277555 | -3.938896 | 2.174545 |
| C | 1.505582 | -3.350882 | 1.906996 |
| H | 2.083355 | -4.642176 | -1.190968 |
| H | -0.103549 | -5.740633 | -0.700404 |
| N | -1.638398 | -5.295010 | 1.430740 |
| H | -0.256345 | -3.739598 | 3.104090 |
| H | 1.945164 | -2.669567 | 2.636971 |
| O | -3.387255 | 4.511987 | -0.480063 |
| O | -3.078567 | 4.501040 | -2.606686 |
| O | -2.095018 | -6.057402 | 0.605364 |
| O | -2.243682 | -4.910676 | 2.414061 |
| C | 4.891028 | 3.133340 | 0.575144 |
| C | 5.154052 | 1.732844 | 0.540231 |
| C | 5.837226 | 4.007567 | 1.177821 |
| C | 6.982323 | 3.518181 | 1.755845 |
| H | 5.628046 | 5.081792 | 1.183430 |
| H | 7.701106 | 4.199214 | 2.220041 |
| C | 6.332202 | 1.255250 | 1.180619 |
| H | 6.526802 | 0.181337 | 1.208763 |
| C | 7.221394 | 2.123001 | 1.768167 |
| H | 8.119095 | 1.730896 | 2.254588 |
| C | 5.485315 | -1.258542 | -0.781882 |
| C | 5.555398 | -2.682574 | -0.785125 |
| C | 6.514676 | -0.534385 | -1.446617 |
| C | 7.575544 | -1.184530 | -2.029878 |
| H | 6.452204 | 0.554367 | -1.498698 |
| H | 8.352413 | -0.605623 | -2.537257 |
| C | 6.673517 | -3.326154 | -1.384126 |
| C | 7.667454 | -2.596626 | -1.987689 |
| H | 6.720125 | -4.419413 | -1.366491 |
| H | 8.520079 | -3.101943 | -2.449802 |
| C | -3.945858 | -0.243543 | 3.296857 |
| H | -3.154834 | 0.254543 | 3.880107 |
| H | -4.838694 | 0.399868 | 3.307411 |
| H | -4.201083 | -1.187695 | 3.814530 |
| C | -2.117666 | -1.204183 | 1.765653 |
| H | -2.181391 | -2.275025 | 2.039700 |
| H | -1.712863 | -1.140166 | 0.744416 |
| H | -1.384964 | -0.728429 | 2.437354 |
| Charge: | 0 |
| Multiplicity: | 1 |