| Title: | Mannich_R_second_TS55 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490473 |
| 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_TS55 | |||
| C | 3.156604 | -2.139949 | -1.275762 |
| H | 4.581480 | -3.494706 | -2.116169 |
| C | 4.378563 | -2.461996 | -1.816042 |
| C | 3.923602 | 0.170499 | -0.910454 |
| C | 2.926956 | -0.789343 | -0.881863 |
| C | 2.538493 | 2.178698 | -0.468316 |
| C | 3.678409 | 1.450545 | -0.187659 |
| C | 2.947480 | 3.710664 | 1.335405 |
| C | 2.125088 | 3.292747 | 0.316522 |
| H | 2.658592 | 4.573960 | 1.942589 |
| O | 1.737999 | 1.785213 | -1.504262 |
| O | 1.698848 | -0.470024 | -0.389719 |
| P | 0.704070 | 0.531835 | -1.268937 |
| O | -0.344361 | 0.909527 | -0.231332 |
| O | 0.307624 | -0.035455 | -2.578271 |
| H | -0.961662 | -0.605178 | 0.410153 |
| H | 1.828359 | -2.357618 | 5.232377 |
| C | 1.181258 | -2.149546 | 4.375572 |
| C | -0.459705 | -1.588988 | 2.182036 |
| C | 1.157964 | -0.872983 | 3.827056 |
| C | 0.393247 | -3.162932 | 3.826121 |
| C | -0.409189 | -2.876861 | 2.728308 |
| C | 0.344215 | -0.562105 | 2.729364 |
| H | 1.772546 | -0.066646 | 4.234731 |
| H | 0.415856 | -4.175960 | 4.235667 |
| H | -1.006147 | -3.666964 | 2.265151 |
| N | -1.286615 | -1.335319 | 1.062131 |
| C | -2.507740 | -1.846926 | 0.870604 |
| H | -2.803624 | -2.615005 | 1.589322 |
| C | -3.011777 | -2.071133 | -0.500207 |
| C | -3.952540 | -2.646507 | -3.075239 |
| C | -3.932222 | -3.108367 | -0.704009 |
| C | -2.563822 | -1.328782 | -1.599135 |
| C | -3.028672 | -1.619241 | -2.878445 |
| C | -4.400235 | -3.393681 | -1.984167 |
| H | -4.258148 | -3.717475 | 0.142708 |
| H | -1.827263 | -0.532222 | -1.486883 |
| H | -2.640142 | -1.045291 | -3.723991 |
| H | -5.103195 | -4.218251 | -2.132514 |
| H | -4.308026 | -2.880645 | -4.082867 |
| O | 0.338547 | 0.711480 | 2.308919 |
| H | 0.065533 | 0.833247 | 1.359361 |
| C | 0.787050 | 3.901922 | 0.111830 |
| C | -3.845146 | -0.409020 | 1.807534 |
| C | -4.860350 | -0.447794 | 0.845551 |
| O | -4.893799 | 0.243206 | -0.242271 |
| Si | -4.825085 | 1.791448 | -1.033405 |
| C | -6.117554 | 1.594655 | -2.367950 |
| C | -3.148633 | 2.080662 | -1.780586 |
| C | -5.335915 | 3.044758 | 0.250565 |
| O | -5.814263 | -1.354893 | 0.976635 |
| C | -6.815187 | -1.458292 | -0.025360 |
| H | -6.150629 | 2.498011 | -3.003217 |
| H | -7.126511 | 1.439006 | -1.947597 |
| H | -5.874255 | 0.733695 | -3.015789 |
| H | -2.298104 | 1.980016 | -1.083837 |
| H | -3.144159 | 3.113633 | -2.175881 |
| H | -2.965298 | 1.396301 | -2.626142 |
| H | -6.274358 | 2.742493 | 0.748816 |
| H | -5.509044 | 4.025591 | -0.228071 |
| H | -4.566606 | 3.191651 | 1.026146 |
| H | -6.366569 | -1.626713 | -1.016375 |
| H | -7.434673 | -0.546277 | -0.045420 |
| H | -7.431502 | -2.319802 | 0.264126 |
| C | 2.129147 | -3.165348 | -0.949669 |
| C | 0.806632 | -3.063106 | -1.407435 |
| C | -0.160210 | -3.956173 | -0.962005 |
| C | 0.209839 | -4.962956 | -0.075365 |
| C | 1.523678 | -5.129244 | 0.346935 |
| C | 2.477574 | -4.217516 | -0.091119 |
| H | 0.527205 | -2.256684 | -2.092469 |
| H | -1.196983 | -3.871106 | -1.290159 |
| N | -0.822895 | -5.842719 | 0.476631 |
| H | 1.776811 | -5.935074 | 1.037162 |
| H | 3.504456 | -4.293517 | 0.276235 |
| C | -0.075668 | 4.015611 | 1.211412 |
| C | -1.348347 | 4.554190 | 1.066948 |
| C | -1.759930 | 4.957176 | -0.199214 |
| C | -0.930286 | 4.852196 | -1.312380 |
| C | 0.345448 | 4.328482 | -1.148839 |
| H | 0.243964 | 3.634197 | 2.184423 |
| H | -2.028153 | 4.645610 | 1.915096 |
| N | -3.116775 | 5.481314 | -0.365517 |
| H | -1.288092 | 5.177621 | -2.290004 |
| H | 1.005028 | 4.236383 | -2.013486 |
| O | -1.968597 | -5.429602 | 0.480699 |
| O | -0.480600 | -6.916633 | 0.917805 |
| O | -3.713725 | 5.834730 | 0.628730 |
| O | -3.578936 | 5.516044 | -1.490293 |
| C | 5.380828 | -1.476080 | -2.022224 |
| C | 5.158257 | -0.145302 | -1.563967 |
| C | 6.608096 | -1.792797 | -2.666396 |
| C | 7.568883 | -0.831770 | -2.865674 |
| H | 6.770737 | -2.819148 | -3.009595 |
| H | 8.506711 | -1.086028 | -3.367396 |
| C | 6.167148 | 0.829769 | -1.795834 |
| H | 5.994744 | 1.858347 | -1.469439 |
| C | 7.339362 | 0.495873 | -2.430758 |
| H | 8.098826 | 1.262871 | -2.606909 |
| C | 4.501969 | 1.855399 | 0.917787 |
| C | 4.148393 | 3.026001 | 1.650468 |
| C | 5.636418 | 1.114124 | 1.354297 |
| C | 6.402316 | 1.544247 | 2.411350 |
| H | 5.897493 | 0.184428 | 0.847186 |
| H | 7.267896 | 0.954262 | 2.725759 |
| C | 4.968041 | 3.453893 | 2.731001 |
| C | 6.077686 | 2.736205 | 3.101567 |
| H | 4.687953 | 4.362899 | 3.272147 |
| H | 6.699437 | 3.071151 | 3.936479 |
| C | -4.091149 | -1.092838 | 3.135337 |
| H | -3.129109 | -1.301701 | 3.634340 |
| H | -4.678097 | -0.443727 | 3.812683 |
| H | -4.638881 | -2.041315 | 3.022329 |
| C | -2.988626 | 0.828612 | 1.869546 |
| H | -2.666113 | 1.184954 | 0.880024 |
| H | -3.523692 | 1.648394 | 2.384326 |
| H | -2.070306 | 0.638288 | 2.444201 |
| Charge: | 0 |
| Multiplicity: | 1 |