| Title: | Mannich_R_initial_TS202_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490341 |
| 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_TS202_0 | |||
| C | -2.851189 | -2.702661 | 0.624152 |
| H | -4.182210 | -4.217183 | 1.342331 |
| C | -4.050780 | -3.152381 | 1.127673 |
| C | -3.798887 | -0.436324 | 0.430619 |
| C | -2.736228 | -1.314014 | 0.320396 |
| C | -2.592422 | 1.732235 | 0.376629 |
| C | -3.635856 | 0.952171 | -0.084680 |
| C | -3.216624 | 3.569204 | -1.041764 |
| C | -2.358953 | 3.057005 | -0.096169 |
| H | -3.072403 | 4.591803 | -1.403165 |
| O | -1.743237 | 1.222559 | 1.315973 |
| O | -1.532602 | -0.844339 | -0.114694 |
| P | -0.620004 | 0.091284 | 0.902429 |
| O | 0.407888 | 0.697624 | -0.036831 |
| O | -0.194172 | -0.610831 | 2.135956 |
| H | 1.410082 | -0.272351 | -1.146118 |
| H | 1.878266 | 1.958469 | -6.567825 |
| C | 1.922788 | 1.441502 | -5.605354 |
| C | 2.032148 | 0.148708 | -3.111855 |
| C | 1.264623 | 1.972488 | -4.505490 |
| C | 2.618807 | 0.239095 | -5.478326 |
| C | 2.654202 | -0.396644 | -4.243742 |
| C | 1.293875 | 1.348886 | -3.248585 |
| H | 0.695934 | 2.902659 | -4.580410 |
| H | 3.119379 | -0.213783 | -6.337650 |
| H | 3.171477 | -1.355708 | -4.165243 |
| N | 2.120215 | -0.513015 | -1.857699 |
| C | 3.121805 | -1.322461 | -1.493828 |
| H | 3.816426 | -1.579080 | -2.293931 |
| C | 2.959099 | -2.368487 | -0.471974 |
| C | 2.755011 | -4.413910 | 1.429131 |
| C | 3.685366 | -3.559321 | -0.625962 |
| C | 2.119108 | -2.222559 | 0.637163 |
| C | 2.012995 | -3.241981 | 1.576607 |
| C | 3.587981 | -4.574412 | 0.320965 |
| H | 4.329076 | -3.697198 | -1.500266 |
| H | 1.558718 | -1.304607 | 0.804616 |
| H | 1.335023 | -3.104092 | 2.422315 |
| H | 4.143817 | -5.505260 | 0.181970 |
| H | 2.667362 | -5.219540 | 2.163327 |
| O | 0.625678 | 1.968772 | -2.270153 |
| H | 0.490296 | 1.461676 | -1.422619 |
| C | -1.204867 | 3.851182 | 0.393253 |
| C | 4.853320 | -0.179329 | -0.619678 |
| C | 3.985123 | 0.742608 | -0.036396 |
| O | 3.443214 | 0.583876 | 1.128543 |
| Si | 3.523642 | 0.891019 | 2.825890 |
| C | 2.338776 | 2.279492 | 3.199827 |
| C | 5.308733 | 1.346353 | 3.156814 |
| C | 2.955844 | -0.673666 | 3.647376 |
| O | 3.571596 | 1.747121 | -0.776098 |
| C | 2.758937 | 2.775460 | -0.217351 |
| H | 2.215702 | 2.372856 | 4.294439 |
| H | 1.348902 | 2.041119 | 2.772369 |
| H | 2.668553 | 3.260190 | 2.820152 |
| H | 5.989356 | 0.510951 | 2.917291 |
| H | 5.449587 | 1.604168 | 4.221994 |
| H | 5.615071 | 2.224507 | 2.560284 |
| H | 1.898340 | -0.849051 | 3.374478 |
| H | 3.018048 | -0.565615 | 4.745803 |
| H | 3.552415 | -1.552281 | 3.349253 |
| H | 1.884331 | 2.348124 | 0.293432 |
| H | 2.431778 | 3.376885 | -1.071976 |
| H | 3.363608 | 3.394140 | 0.468066 |
| C | -1.738453 | -3.647613 | 0.347479 |
| C | -1.446857 | -4.682895 | 1.248162 |
| C | -0.472878 | -5.631567 | 0.960268 |
| C | 0.219847 | -5.535358 | -0.241589 |
| C | -0.030991 | -4.514018 | -1.150874 |
| C | -1.007492 | -3.573320 | -0.849652 |
| H | -1.984000 | -4.738178 | 2.198529 |
| H | -0.235795 | -6.435417 | 1.657917 |
| N | 1.267065 | -6.517931 | -0.542389 |
| H | 0.538131 | -4.465503 | -2.079608 |
| H | -1.212199 | -2.771696 | -1.560588 |
| C | -0.392705 | 4.530183 | -0.526214 |
| C | 0.699380 | 5.276364 | -0.099546 |
| C | 0.984644 | 5.324498 | 1.260675 |
| C | 0.182310 | 4.685798 | 2.201971 |
| C | -0.909619 | 3.949786 | 1.761990 |
| H | -0.590966 | 4.429893 | -1.595398 |
| H | 1.350240 | 5.790894 | -0.807356 |
| N | 2.190638 | 6.032042 | 1.711150 |
| H | 0.429989 | 4.756635 | 3.261287 |
| H | -1.536290 | 3.432554 | 2.490157 |
| O | 1.551732 | -7.320942 | 0.321906 |
| O | 1.799103 | -6.462511 | -1.630201 |
| O | 2.883910 | 6.558402 | 0.866852 |
| O | 2.435084 | 6.031166 | 2.899943 |
| C | -5.139179 | -2.274691 | 1.369856 |
| C | -5.018368 | -0.898227 | 1.025159 |
| C | -6.349831 | -2.745676 | 1.948397 |
| C | -7.390670 | -1.886545 | 2.201057 |
| H | -6.433742 | -3.807822 | 2.198137 |
| H | -8.315212 | -2.257787 | 2.651773 |
| C | -6.107647 | -0.030684 | 1.315504 |
| H | -6.017326 | 1.033572 | 1.087288 |
| C | -7.260400 | -0.511936 | 1.888600 |
| H | -8.082735 | 0.174242 | 2.109858 |
| C | -4.484259 | 1.469198 | -1.120718 |
| C | -4.282174 | 2.803158 | -1.577873 |
| C | -5.501300 | 0.693787 | -1.745780 |
| C | -6.296190 | 1.229772 | -2.730460 |
| H | -5.644141 | -0.345397 | -1.444394 |
| H | -7.067982 | 0.611783 | -3.197862 |
| C | -5.129714 | 3.334920 | -2.588588 |
| C | -6.120848 | 2.569880 | -3.150977 |
| H | -4.968452 | 4.365640 | -2.918903 |
| H | -6.764338 | 2.985809 | -3.931125 |
| C | 5.566082 | 0.214916 | -1.893691 |
| H | 6.452032 | 0.842081 | -1.676276 |
| H | 5.933280 | -0.683708 | -2.421298 |
| H | 4.914806 | 0.776826 | -2.580511 |
| C | 5.590488 | -1.134691 | 0.282908 |
| H | 6.513350 | -0.663490 | 0.674429 |
| H | 4.979412 | -1.465705 | 1.136621 |
| H | 5.900686 | -2.036973 | -0.270718 |
| Charge: | 0 |
| Multiplicity: | 1 |