| Title: | Mannich_R_second_TS120 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490505 |
| 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_TS120 | |||
| C | 4.647740 | -1.441999 | -0.372709 |
| H | 6.539539 | -2.189466 | -1.026075 |
| C | 5.920965 | -1.299599 | -0.873951 |
| C | 4.370743 | 1.003349 | -0.414782 |
| C | 3.863682 | -0.264020 | -0.180506 |
| C | 2.277797 | 2.337559 | -0.472851 |
| C | 3.572997 | 2.195838 | -0.011479 |
| C | 2.001238 | 4.437193 | 0.663755 |
| C | 1.461350 | 3.460153 | -0.140581 |
| H | 1.407097 | 5.321649 | 0.912800 |
| O | 1.753124 | 1.374649 | -1.281001 |
| O | 2.599439 | -0.397230 | 0.311770 |
| P | 1.301949 | -0.087254 | -0.666618 |
| O | 0.143979 | 0.089623 | 0.291387 |
| O | 1.199612 | -1.036578 | -1.804489 |
| H | -1.201517 | -0.921783 | 0.755952 |
| H | -3.651248 | 1.018015 | 5.735140 |
| C | -3.340508 | 0.565990 | 4.789018 |
| C | -2.521658 | -0.566384 | 2.352999 |
| C | -2.430606 | 1.227787 | 3.973986 |
| C | -3.836129 | -0.680011 | 4.404743 |
| C | -3.407758 | -1.239249 | 3.204450 |
| C | -2.005651 | 0.691753 | 2.748739 |
| H | -2.020918 | 2.201224 | 4.255717 |
| H | -4.528639 | -1.230801 | 5.046171 |
| H | -3.755060 | -2.238543 | 2.929664 |
| N | -2.145893 | -1.147813 | 1.116888 |
| C | -2.962138 | -1.908568 | 0.370986 |
| H | -3.921646 | -2.139112 | 0.841235 |
| C | -2.433356 | -3.009849 | -0.463664 |
| C | -1.523869 | -5.170811 | -1.998341 |
| C | -3.208939 | -4.171640 | -0.589207 |
| C | -1.193429 | -2.944256 | -1.110100 |
| C | -0.751401 | -4.014606 | -1.882889 |
| C | -2.754268 | -5.249118 | -1.344729 |
| H | -4.176875 | -4.236505 | -0.081820 |
| H | -0.552784 | -2.061693 | -1.054626 |
| H | 0.209051 | -3.927617 | -2.398264 |
| H | -3.362423 | -6.154408 | -1.422570 |
| H | -1.166394 | -6.014271 | -2.595549 |
| O | -1.194883 | 1.448930 | 2.010599 |
| H | -0.658755 | 0.971288 | 1.315182 |
| C | 0.051482 | 3.538028 | -0.598800 |
| C | -3.799457 | -0.697027 | -1.222223 |
| C | -4.587188 | -0.004349 | -0.304329 |
| O | -5.768196 | -0.414119 | 0.089765 |
| Si | -7.370516 | -0.058878 | -0.480744 |
| C | -8.297446 | 0.545730 | 1.023741 |
| C | -8.080425 | -1.675117 | -1.090541 |
| C | -7.191334 | 1.223638 | -1.820408 |
| O | -4.079363 | 1.051888 | 0.288491 |
| C | -4.755775 | 1.656050 | 1.384616 |
| H | -9.369804 | 0.669429 | 0.787849 |
| H | -7.918719 | 1.517787 | 1.382065 |
| H | -8.216544 | -0.180002 | 1.852194 |
| H | -9.154548 | -1.555050 | -1.321366 |
| H | -7.989064 | -2.462654 | -0.321735 |
| H | -7.576138 | -2.026653 | -2.006344 |
| H | -6.636715 | 2.118386 | -1.484733 |
| H | -8.188429 | 1.556356 | -2.162246 |
| H | -6.656306 | 0.820266 | -2.697827 |
| H | -5.038656 | 0.898741 | 2.132759 |
| H | -5.635972 | 2.210383 | 1.023948 |
| H | -4.031745 | 2.354307 | 1.819555 |
| C | 4.144589 | -2.788770 | 0.015432 |
| C | 2.940856 | -3.303345 | -0.489405 |
| C | 2.508879 | -4.573090 | -0.122998 |
| C | 3.289552 | -5.330076 | 0.745038 |
| C | 4.489504 | -4.850889 | 1.258888 |
| C | 4.908655 | -3.577150 | 0.888787 |
| H | 2.338529 | -2.699833 | -1.175072 |
| H | 1.571534 | -4.984372 | -0.500583 |
| N | 2.833322 | -6.675079 | 1.130149 |
| H | 5.071798 | -5.470087 | 1.942136 |
| H | 5.840370 | -3.177705 | 1.298833 |
| C | -0.945537 | 3.909551 | 0.313394 |
| C | -2.284504 | 3.920318 | -0.053379 |
| C | -2.625294 | 3.546845 | -1.347642 |
| C | -1.656065 | 3.228540 | -2.296680 |
| C | -0.321640 | 3.226598 | -1.917144 |
| H | -0.675548 | 4.126389 | 1.348344 |
| H | -3.064347 | 4.176737 | 0.663087 |
| N | -4.037849 | 3.414279 | -1.698524 |
| H | -1.953141 | 2.962411 | -3.311455 |
| H | 0.441278 | 2.953447 | -2.646985 |
| O | 1.794866 | -7.076463 | 0.650116 |
| O | 3.523863 | -7.303851 | 1.903365 |
| O | -4.866379 | 3.788795 | -0.889012 |
| O | -4.316241 | 2.913298 | -2.768138 |
| C | 6.442575 | -0.034969 | -1.249468 |
| C | 5.658840 | 1.133372 | -1.032497 |
| C | 7.726586 | 0.084178 | -1.848693 |
| C | 8.210611 | 1.307945 | -2.240049 |
| H | 8.319716 | -0.822667 | -2.001858 |
| H | 9.197339 | 1.388597 | -2.704533 |
| C | 6.179892 | 2.383646 | -1.469074 |
| H | 5.577442 | 3.285998 | -1.345334 |
| C | 7.419741 | 2.467541 | -2.056040 |
| H | 7.795715 | 3.438652 | -2.390374 |
| C | 4.095918 | 3.178552 | 0.894985 |
| C | 3.307284 | 4.324152 | 1.203550 |
| C | 5.361942 | 3.045835 | 1.531836 |
| C | 5.831577 | 4.016063 | 2.384250 |
| H | 5.962160 | 2.153360 | 1.346552 |
| H | 6.805482 | 3.887699 | 2.864982 |
| C | 3.826594 | 5.319274 | 2.077144 |
| C | 5.064478 | 5.175185 | 2.652256 |
| H | 3.212845 | 6.199345 | 2.292759 |
| H | 5.452988 | 5.942965 | 3.327084 |
| C | -2.587713 | 0.009874 | -1.773312 |
| H | -1.918703 | -0.696135 | -2.290602 |
| H | -2.905882 | 0.769143 | -2.509736 |
| H | -2.007432 | 0.519138 | -0.988591 |
| C | -4.502364 | -1.659950 | -2.148337 |
| H | -3.767278 | -2.295177 | -2.667198 |
| H | -5.202965 | -2.322244 | -1.615162 |
| H | -5.069464 | -1.110608 | -2.924183 |
| Charge: | 0 |
| Multiplicity: | 1 |