| Title: | Mannich_R_initial_TS88_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490285 |
| 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_TS88_0 | |||
| C | -4.421357 | -1.818937 | 0.455933 |
| H | -6.067919 | -2.837139 | 1.365324 |
| C | -5.613443 | -1.867380 | 1.139874 |
| C | -4.497373 | 0.641128 | 0.502634 |
| C | -3.867029 | -0.540548 | 0.157161 |
| C | -2.541190 | 2.146097 | 0.452184 |
| C | -3.856943 | 1.920755 | 0.090798 |
| C | -2.482083 | 4.242556 | -0.726357 |
| C | -1.827526 | 3.308866 | 0.041439 |
| H | -1.953541 | 5.147179 | -1.042464 |
| O | -1.882060 | 1.210043 | 1.194279 |
| O | -2.662649 | -0.490431 | -0.478290 |
| P | -1.317325 | -0.145578 | 0.429031 |
| O | -0.275009 | 0.271810 | -0.584822 |
| O | -1.026473 | -1.189798 | 1.439725 |
| H | 1.235599 | -0.354537 | -1.085469 |
| H | 3.872342 | 3.762014 | -4.302792 |
| C | 3.545667 | 2.927261 | -3.676662 |
| C | 2.675663 | 0.773278 | -2.081536 |
| C | 2.196814 | 2.593445 | -3.611216 |
| C | 4.467745 | 2.197634 | -2.930787 |
| C | 4.027935 | 1.133835 | -2.146829 |
| C | 1.730639 | 1.538376 | -2.816895 |
| H | 1.446983 | 3.147337 | -4.182207 |
| H | 5.529647 | 2.454925 | -2.948695 |
| H | 4.762613 | 0.579837 | -1.559411 |
| N | 2.234878 | -0.344965 | -1.346583 |
| C | 3.037268 | -1.300847 | -0.816702 |
| H | 4.042092 | -1.278007 | -1.251321 |
| C | 2.523523 | -2.692326 | -0.691335 |
| C | 1.676604 | -5.357222 | -0.436893 |
| C | 3.390598 | -3.750945 | -0.991949 |
| C | 1.219016 | -2.983864 | -0.275634 |
| C | 0.811335 | -4.305654 | -0.132003 |
| C | 2.969160 | -5.074821 | -0.877786 |
| H | 4.405999 | -3.537366 | -1.343154 |
| H | 0.516019 | -2.194305 | -0.002514 |
| H | -0.194758 | -4.503504 | 0.242285 |
| H | 3.653215 | -5.888601 | -1.135078 |
| H | 1.336731 | -6.391858 | -0.333433 |
| O | 0.414398 | 1.301479 | -2.838133 |
| H | 0.050198 | 0.906037 | -1.998859 |
| C | -0.398008 | 3.480043 | 0.401929 |
| C | 3.438010 | -0.756908 | 1.101874 |
| C | 4.763112 | -1.236684 | 1.041446 |
| O | 5.762858 | -0.585662 | 0.528484 |
| Si | 6.920189 | 0.617572 | 1.065752 |
| C | 6.998409 | 1.878965 | -0.293600 |
| C | 8.530975 | -0.322401 | 1.225248 |
| C | 6.327067 | 1.267596 | 2.707396 |
| O | 4.970306 | -2.488904 | 1.372478 |
| C | 6.205204 | -3.127703 | 1.087061 |
| H | 7.824382 | 2.584650 | -0.089717 |
| H | 6.069170 | 2.470800 | -0.354822 |
| H | 7.191816 | 1.405360 | -1.272007 |
| H | 9.359794 | 0.391156 | 1.385584 |
| H | 8.758729 | -0.894728 | 0.308720 |
| H | 8.527998 | -1.019029 | 2.081614 |
| H | 7.179618 | 1.713313 | 3.251864 |
| H | 5.914978 | 0.463906 | 3.344383 |
| H | 5.563846 | 2.056675 | 2.594519 |
| H | 6.981206 | -2.795712 | 1.794807 |
| H | 6.530319 | -2.919333 | 0.056278 |
| H | 6.016110 | -4.201272 | 1.216552 |
| C | -3.717296 | -3.057561 | 0.038039 |
| C | -3.494715 | -4.087068 | 0.962151 |
| C | -2.836317 | -5.253177 | 0.587908 |
| C | -2.409255 | -5.383891 | -0.729371 |
| C | -2.625892 | -4.387060 | -1.675933 |
| C | -3.274315 | -3.223469 | -1.283131 |
| H | -3.810855 | -3.954950 | 1.999923 |
| H | -2.628957 | -6.047132 | 1.306203 |
| N | -1.641526 | -6.574541 | -1.115999 |
| H | -2.269499 | -4.524487 | -2.697324 |
| H | -3.431827 | -2.424982 | -2.010494 |
| C | 0.549523 | 3.708137 | -0.604021 |
| C | 1.897830 | 3.855656 | -0.296538 |
| C | 2.281931 | 3.792396 | 1.038650 |
| C | 1.362774 | 3.578115 | 2.064727 |
| C | 0.024972 | 3.413243 | 1.738160 |
| H | 0.231583 | 3.714569 | -1.649078 |
| H | 2.646341 | 3.985001 | -1.080714 |
| N | 3.702012 | 3.875781 | 1.374312 |
| H | 1.705015 | 3.526395 | 3.098554 |
| H | -0.705051 | 3.222345 | 2.527163 |
| O | -1.247934 | -7.301746 | -0.225177 |
| O | -1.426993 | -6.752422 | -2.294074 |
| O | 4.498934 | 4.025161 | 0.470363 |
| O | 4.017604 | 3.764431 | 2.543768 |
| C | -6.274017 | -0.687534 | 1.571474 |
| C | -5.707504 | 0.584050 | 1.267370 |
| C | -7.481986 | -0.752626 | 2.319043 |
| C | -8.093264 | 0.390182 | 2.772436 |
| H | -7.912206 | -1.735338 | 2.535550 |
| H | -9.019439 | 0.328243 | 3.350590 |
| C | -6.352479 | 1.747702 | 1.772083 |
| H | -5.910022 | 2.727559 | 1.579971 |
| C | -7.512517 | 1.652870 | 2.502835 |
| H | -7.988309 | 2.560792 | 2.884259 |
| C | -4.520040 | 2.873061 | -0.752047 |
| C | -3.826548 | 4.056494 | -1.138519 |
| C | -5.833280 | 2.668934 | -1.262216 |
| C | -6.434612 | 3.606712 | -2.066971 |
| H | -6.365601 | 1.748389 | -1.015674 |
| H | -7.443371 | 3.424895 | -2.448416 |
| C | -4.479371 | 5.014031 | -1.962694 |
| C | -5.758149 | 4.800781 | -2.413885 |
| H | -3.936517 | 5.922600 | -2.240939 |
| H | -6.249653 | 5.541165 | -3.051144 |
| C | 2.492534 | -1.485174 | 2.039228 |
| H | 2.703747 | -1.166692 | 3.077217 |
| H | 1.442564 | -1.223594 | 1.825339 |
| H | 2.595620 | -2.577049 | 1.988597 |
| C | 3.218700 | 0.734451 | 1.107981 |
| H | 3.267247 | 1.119154 | 2.142182 |
| H | 3.935517 | 1.292360 | 0.487779 |
| H | 2.207886 | 0.949739 | 0.722733 |
| Charge: | 0 |
| Multiplicity: | 1 |