| Title: | Mannich_S_initial_TS98_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489969 |
| 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_S_initial_TS98_1 | |||
| C | 3.089960 | 2.498852 | 1.143644 |
| H | 4.268833 | 4.108776 | 1.912448 |
| C | 4.269529 | 3.081050 | 1.536309 |
| C | 4.306135 | 0.454868 | 0.477683 |
| C | 3.126617 | 1.162929 | 0.640756 |
| C | 3.348233 | -1.807767 | 0.135858 |
| C | 4.262170 | -0.846663 | -0.253911 |
| C | 3.917288 | -3.267606 | -1.684128 |
| C | 3.122930 | -3.013669 | -0.593799 |
| H | 3.773045 | -4.188894 | -2.257039 |
| O | 2.582777 | -1.585818 | 1.241055 |
| O | 1.947177 | 0.613801 | 0.246319 |
| P | 1.259153 | -0.622047 | 1.122053 |
| O | 0.259567 | -1.184490 | 0.119484 |
| O | 0.831887 | -0.236386 | 2.484515 |
| H | -1.080846 | -0.086056 | 0.082817 |
| H | -4.626762 | -1.258812 | 4.566193 |
| C | -4.088791 | -0.924101 | 3.674841 |
| C | -2.705359 | -0.094305 | 1.390891 |
| C | -3.253057 | -1.809669 | 3.004678 |
| C | -4.219966 | 0.392337 | 3.226584 |
| C | -3.519882 | 0.800332 | 2.095314 |
| C | -2.540842 | -1.416879 | 1.863273 |
| H | -3.124930 | -2.842791 | 3.337425 |
| H | -4.845671 | 1.107471 | 3.766531 |
| H | -3.568411 | 1.843383 | 1.767944 |
| N | -2.015962 | 0.334573 | 0.231701 |
| C | -2.509833 | 1.164538 | -0.682279 |
| H | -3.477638 | 1.609482 | -0.445235 |
| C | -1.627881 | 1.991177 | -1.521817 |
| C | -0.014021 | 3.668252 | -3.075026 |
| C | -2.149434 | 3.170780 | -2.072220 |
| C | -0.283919 | 1.663035 | -1.750255 |
| C | 0.513671 | 2.499417 | -2.524416 |
| C | -1.347153 | 4.007171 | -2.842656 |
| H | -3.187097 | 3.450424 | -1.868590 |
| H | 0.157677 | 0.759661 | -1.325381 |
| H | 1.562237 | 2.234767 | -2.684426 |
| H | -1.762779 | 4.932937 | -3.248632 |
| H | 0.620480 | 4.325456 | -3.676730 |
| O | -1.812609 | -2.344518 | 1.237039 |
| H | -1.022818 | -1.977850 | 0.746667 |
| C | 1.933002 | -3.833070 | -0.240594 |
| C | -3.347530 | -0.089612 | -2.393331 |
| C | -4.227727 | -0.778577 | -1.565417 |
| O | -5.460742 | -0.424586 | -1.340702 |
| Si | -6.687598 | 0.540564 | -0.633158 |
| C | -7.157049 | -0.267154 | 0.980885 |
| C | -8.058685 | 0.467759 | -1.898171 |
| C | -6.095206 | 2.296439 | -0.379250 |
| O | -3.800196 | -1.882202 | -0.996898 |
| C | -4.653088 | -2.642279 | -0.150814 |
| H | -7.494026 | -1.307125 | 0.827152 |
| H | -7.984784 | 0.289454 | 1.457314 |
| H | -6.306846 | -0.276495 | 1.685893 |
| H | -8.369043 | -0.574730 | -2.086858 |
| H | -7.735941 | 0.906021 | -2.858872 |
| H | -8.944530 | 1.027850 | -1.548758 |
| H | -5.326551 | 2.391116 | 0.404863 |
| H | -5.706249 | 2.753352 | -1.305199 |
| H | -6.958354 | 2.907325 | -0.054849 |
| H | -4.087466 | -3.548834 | 0.097875 |
| H | -5.582178 | -2.901914 | -0.683666 |
| H | -4.885627 | -2.078458 | 0.765913 |
| C | 1.780941 | 3.211416 | 1.140189 |
| C | 0.703655 | 2.716908 | 1.890249 |
| C | -0.568163 | 3.248820 | 1.734864 |
| C | -0.750259 | 4.306805 | 0.848492 |
| C | 0.314410 | 4.878930 | 0.159921 |
| C | 1.580465 | 4.319014 | 0.307382 |
| H | 0.842720 | 1.856418 | 2.548854 |
| H | -1.414064 | 2.826544 | 2.278713 |
| N | -2.106359 | 4.788131 | 0.582482 |
| H | 0.135251 | 5.713353 | -0.518513 |
| H | 2.415842 | 4.713155 | -0.278002 |
| C | 1.696036 | -4.264826 | 1.072001 |
| C | 0.464823 | -4.797157 | 1.431601 |
| C | -0.524729 | -4.910316 | 0.460859 |
| C | -0.298783 | -4.557908 | -0.864371 |
| C | 0.937543 | -4.023688 | -1.207665 |
| H | 2.462992 | -4.124838 | 1.835748 |
| H | 0.246817 | -5.082709 | 2.460832 |
| N | -1.870427 | -5.329766 | 0.865565 |
| H | -1.103721 | -4.648949 | -1.593856 |
| H | 1.105143 | -3.667169 | -2.227233 |
| O | -2.238129 | 5.822760 | -0.031891 |
| O | -3.037822 | 4.101428 | 0.965879 |
| O | -2.724467 | -5.395581 | 0.002205 |
| O | -2.062463 | -5.579348 | 2.033910 |
| C | 5.492769 | 2.356564 | 1.511645 |
| C | 5.515219 | 1.027568 | 0.995429 |
| C | 6.694966 | 2.930487 | 2.008410 |
| C | 7.867528 | 2.215543 | 2.019590 |
| H | 6.666062 | 3.953935 | 2.394931 |
| H | 8.784242 | 2.665900 | 2.410333 |
| C | 6.740841 | 0.306970 | 1.041126 |
| C | 7.884195 | 0.884211 | 1.539458 |
| H | 6.763335 | -0.724510 | 0.682021 |
| H | 8.812905 | 0.307538 | 1.571754 |
| C | 5.040149 | -1.088887 | -1.438664 |
| C | 4.893731 | -2.333014 | -2.122023 |
| C | 5.924112 | -0.122778 | -1.996967 |
| C | 6.660382 | -0.398501 | -3.124725 |
| H | 6.013971 | 0.856666 | -1.524822 |
| H | 7.331743 | 0.363343 | -3.531097 |
| C | 5.680291 | -2.594343 | -3.277472 |
| C | 6.552922 | -1.654247 | -3.767148 |
| H | 5.566395 | -3.560087 | -3.779543 |
| H | 7.150036 | -1.865562 | -4.658593 |
| C | -2.098079 | -0.830510 | -2.808120 |
| H | -1.428551 | -0.166071 | -3.377758 |
| H | -1.541217 | -1.222594 | -1.939730 |
| H | -2.342522 | -1.695775 | -3.453164 |
| C | -3.935926 | 0.886011 | -3.382283 |
| H | -4.433731 | 0.350969 | -4.214187 |
| H | -4.682396 | 1.557433 | -2.928120 |
| H | -3.145859 | 1.514971 | -3.822524 |
| Charge: | 0 |
| Multiplicity: | 1 |