| Title: | Mannich_R_second_TS111 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490503 |
| 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_second_TS111 | |||
| C | 4.161486 | -1.509542 | -0.276821 |
| H | 5.963289 | -2.316114 | -1.098903 |
| C | 5.391355 | -1.408352 | -0.883017 |
| C | 3.964030 | 0.941806 | -0.258632 |
| C | 3.447673 | -0.311495 | 0.015857 |
| C | 1.873978 | 2.254577 | -0.339106 |
| C | 3.173801 | 2.145181 | 0.121870 |
| C | 1.585821 | 4.384370 | 0.735952 |
| C | 1.049578 | 3.380892 | -0.038470 |
| H | 0.983896 | 5.270434 | 0.959821 |
| O | 1.364160 | 1.248414 | -1.102010 |
| O | 2.207733 | -0.422115 | 0.576672 |
| P | 0.878679 | -0.156461 | -0.375146 |
| O | -0.261183 | 0.106673 | 0.562154 |
| O | 0.774012 | -1.189242 | -1.461543 |
| H | -2.053496 | 0.418937 | -0.236296 |
| H | -4.415780 | -0.640841 | -5.438058 |
| C | -4.156343 | -0.416387 | -4.400147 |
| C | -3.481008 | 0.145920 | -1.728403 |
| C | -2.822619 | -0.295743 | -4.023427 |
| C | -5.155252 | -0.209909 | -3.450431 |
| C | -4.819372 | 0.074885 | -2.130167 |
| C | -2.473383 | -0.007832 | -2.703083 |
| H | -2.013676 | -0.406563 | -4.750181 |
| H | -6.209317 | -0.256099 | -3.735031 |
| H | -5.626950 | 0.254827 | -1.420865 |
| N | -3.076232 | 0.407450 | -0.398887 |
| C | -3.913075 | 0.539365 | 0.637299 |
| H | -4.962396 | 0.637812 | 0.359325 |
| C | -3.567975 | 1.280421 | 1.864080 |
| C | -3.079106 | 2.774594 | 4.183266 |
| C | -4.606424 | 1.985231 | 2.492469 |
| C | -2.276928 | 1.339271 | 2.404169 |
| C | -2.042168 | 2.079623 | 3.560466 |
| C | -4.364653 | 2.731678 | 3.641333 |
| H | -5.610240 | 1.970984 | 2.058971 |
| H | -1.440779 | 0.845514 | 1.902346 |
| H | -1.028420 | 2.122532 | 3.968896 |
| H | -5.181590 | 3.284615 | 4.112953 |
| H | -2.885143 | 3.357781 | 5.088240 |
| O | -1.199061 | 0.229928 | -2.354506 |
| H | -0.562422 | -0.535340 | -2.289065 |
| C | -0.360455 | 3.451860 | -0.501739 |
| C | -4.498555 | -1.445641 | 1.483552 |
| C | -3.164601 | -1.852875 | 1.537868 |
| O | -2.494608 | -2.236489 | 0.494383 |
| Si | -2.186269 | -3.700360 | -0.383249 |
| C | -2.507068 | -3.331277 | -2.178371 |
| C | -3.355743 | -4.973743 | 0.337749 |
| C | -0.406712 | -4.147710 | -0.102747 |
| O | -2.517187 | -1.718731 | 2.675384 |
| C | -1.117902 | -1.990056 | 2.747012 |
| H | -2.455545 | -4.269069 | -2.761397 |
| H | -1.724780 | -2.656365 | -2.563048 |
| H | -3.488394 | -2.862384 | -2.365824 |
| H | -3.115882 | -5.972497 | -0.070078 |
| H | -4.410641 | -4.756584 | 0.100022 |
| H | -3.252898 | -5.035564 | 1.436341 |
| H | -0.139685 | -5.001149 | -0.753037 |
| H | -0.208771 | -4.449381 | 0.938956 |
| H | 0.248008 | -3.298247 | -0.374097 |
| H | -0.804870 | -1.618528 | 3.731726 |
| H | -0.581644 | -1.459142 | 1.945227 |
| H | -0.945142 | -3.077731 | 2.692167 |
| C | 3.584296 | -2.831157 | 0.071242 |
| C | 3.520646 | -3.847924 | -0.889507 |
| C | 2.991360 | -5.095085 | -0.575548 |
| C | 2.519912 | -5.313087 | 0.713178 |
| C | 2.582482 | -4.329381 | 1.695965 |
| C | 3.113265 | -3.090153 | 1.367611 |
| H | 3.861172 | -3.645722 | -1.908088 |
| H | 2.914554 | -5.887405 | -1.320884 |
| N | 1.872428 | -6.592570 | 1.028828 |
| H | 2.203616 | -4.541203 | 2.696471 |
| H | 3.159974 | -2.304617 | 2.124404 |
| C | -1.363243 | 3.817720 | 0.408261 |
| C | -2.701480 | 3.826418 | 0.037091 |
| C | -3.027059 | 3.492472 | -1.272464 |
| C | -2.053894 | 3.192093 | -2.219531 |
| C | -0.722866 | 3.155997 | -1.823307 |
| H | -1.098443 | 4.041206 | 1.444362 |
| H | -3.486339 | 4.051165 | 0.759928 |
| N | -4.437724 | 3.366864 | -1.644846 |
| H | -2.349181 | 2.935028 | -3.237390 |
| H | 0.039412 | 2.858906 | -2.543744 |
| O | 1.882551 | -7.456350 | 0.178578 |
| O | 1.345585 | -6.702773 | 2.116857 |
| O | -5.240162 | 3.182920 | -0.745879 |
| O | -4.726148 | 3.426261 | -2.817731 |
| C | 5.941119 | -0.151742 | -1.245458 |
| C | 5.217601 | 1.039163 | -0.949190 |
| C | 7.191399 | -0.063020 | -1.917170 |
| C | 7.696266 | 1.152148 | -2.308588 |
| H | 7.740698 | -0.986110 | -2.126500 |
| H | 8.656149 | 1.209269 | -2.829354 |
| C | 5.756482 | 2.279971 | -1.391606 |
| H | 5.196589 | 3.199833 | -1.211818 |
| C | 6.960873 | 2.334037 | -2.051254 |
| H | 7.351551 | 3.299123 | -2.386017 |
| C | 3.697027 | 3.159416 | 0.989030 |
| C | 2.896108 | 4.302416 | 1.272537 |
| C | 4.973499 | 3.061717 | 1.611239 |
| C | 5.440060 | 4.061720 | 2.430484 |
| H | 5.585422 | 2.173957 | 1.439476 |
| H | 6.422832 | 3.962321 | 2.900027 |
| C | 3.411762 | 5.327609 | 2.112774 |
| C | 4.658313 | 5.216030 | 2.677092 |
| H | 2.789571 | 6.206147 | 2.309858 |
| H | 5.044079 | 6.007987 | 3.325079 |
| C | -5.207562 | -1.157236 | 2.782727 |
| H | -5.601409 | -2.093941 | 3.222643 |
| H | -4.550146 | -0.682051 | 3.524220 |
| H | -6.071224 | -0.491495 | 2.609997 |
| C | -5.385209 | -1.986941 | 0.387783 |
| H | -6.236237 | -1.308556 | 0.203583 |
| H | -4.855986 | -2.128231 | -0.565727 |
| H | -5.822088 | -2.957485 | 0.692729 |
| Charge: | 0 |
| Multiplicity: | 1 |