| Title: | Mannich_S_second_TS92 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490179 |
| 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_second_TS92 | |||
| C | 3.354126 | 2.274575 | 0.978344 |
| H | 4.732844 | 3.714932 | 1.747474 |
| C | 4.590492 | 2.681797 | 1.415701 |
| C | 4.257094 | 0.029674 | 0.492533 |
| C | 3.200939 | 0.925688 | 0.535661 |
| C | 2.986194 | -2.086256 | 0.248364 |
| C | 4.053753 | -1.303033 | -0.148784 |
| C | 3.500890 | -3.806829 | -1.344032 |
| C | 2.658868 | -3.332486 | -0.366680 |
| H | 3.292804 | -4.770557 | -1.819167 |
| O | 2.186691 | -1.648828 | 1.258420 |
| O | 1.971873 | 0.547016 | 0.084448 |
| P | 1.045383 | -0.502240 | 0.977567 |
| O | 0.017596 | -0.982528 | -0.040480 |
| O | 0.602988 | 0.029828 | 2.285731 |
| H | -1.213824 | 0.333676 | -0.047877 |
| H | -4.530717 | -0.167690 | 4.720398 |
| C | -4.027374 | 0.051599 | 3.774702 |
| C | -2.736404 | 0.584192 | 1.350897 |
| C | -3.386872 | -0.969769 | 3.083123 |
| C | -4.007695 | 1.353808 | 3.272208 |
| C | -3.356601 | 1.612098 | 2.070566 |
| C | -2.721835 | -0.726956 | 1.875559 |
| H | -3.373884 | -1.994721 | 3.462333 |
| H | -4.483712 | 2.171668 | 3.818761 |
| H | -3.311083 | 2.636401 | 1.688312 |
| N | -2.076402 | 0.869559 | 0.129062 |
| C | -2.490838 | 1.766709 | -0.777174 |
| H | -3.361757 | 2.353653 | -0.473307 |
| C | -1.506518 | 2.479679 | -1.615925 |
| C | 0.301556 | 3.904768 | -3.209885 |
| C | -1.858413 | 3.726961 | -2.150579 |
| C | -0.230045 | 1.960956 | -1.873679 |
| C | 0.664958 | 2.672073 | -2.666409 |
| C | -0.960194 | 4.436158 | -2.943620 |
| H | -2.830286 | 4.165631 | -1.910408 |
| H | 0.087124 | 1.000755 | -1.460153 |
| H | 1.660245 | 2.257719 | -2.847227 |
| H | -1.242273 | 5.416740 | -3.335265 |
| H | 1.011173 | 4.462425 | -3.827834 |
| O | -2.164198 | -1.777418 | 1.251817 |
| H | -1.344343 | -1.543212 | 0.739158 |
| C | 1.354965 | -3.973115 | -0.051303 |
| C | -3.648458 | 0.874032 | -2.426764 |
| C | -4.201897 | -0.085661 | -1.563390 |
| O | -5.284546 | 0.208633 | -0.905141 |
| Si | -6.445384 | -0.769514 | -0.031554 |
| C | -5.742420 | -2.367740 | 0.616841 |
| C | -7.778525 | -1.077774 | -1.310688 |
| C | -7.006318 | 0.386592 | 1.315562 |
| O | -3.704226 | -1.236801 | -1.201308 |
| C | -2.659804 | -1.992802 | -1.803620 |
| H | -4.826641 | -2.209796 | 1.207258 |
| H | -5.499983 | -3.083883 | -0.185183 |
| H | -6.495239 | -2.839233 | 1.276026 |
| H | -7.394384 | -1.690641 | -2.145603 |
| H | -8.164243 | -0.130720 | -1.726800 |
| H | -8.627483 | -1.623952 | -0.860906 |
| H | -7.366694 | 1.343134 | 0.898714 |
| H | -7.830090 | -0.068111 | 1.894786 |
| H | -6.176079 | 0.600895 | 2.010553 |
| H | -1.673127 | -1.568945 | -1.565606 |
| H | -2.814261 | -2.071617 | -2.889593 |
| H | -2.751510 | -2.983282 | -1.342526 |
| C | 2.188162 | 3.198812 | 0.902738 |
| C | 1.019974 | 2.924513 | 1.628243 |
| C | -0.117616 | 3.698999 | 1.454050 |
| C | -0.070754 | 4.773584 | 0.571333 |
| C | 1.095152 | 5.117698 | -0.104364 |
| C | 2.223102 | 4.319111 | 0.063495 |
| H | 0.976380 | 2.059396 | 2.293477 |
| H | -1.038544 | 3.457656 | 1.985958 |
| N | -1.297176 | 5.529651 | 0.307122 |
| H | 1.096250 | 5.972795 | -0.780746 |
| H | 3.132144 | 4.543197 | -0.501731 |
| C | 0.519202 | -4.357532 | -1.109784 |
| C | -0.791454 | -4.755729 | -0.878944 |
| C | -1.269009 | -4.754272 | 0.427406 |
| C | -0.442824 | -4.462138 | 1.506833 |
| C | 0.871441 | -4.086154 | 1.261724 |
| H | 0.881914 | -4.280887 | -2.138188 |
| H | -1.455796 | -5.023644 | -1.701385 |
| N | -2.694561 | -5.003439 | 0.665094 |
| H | -0.846637 | -4.486559 | 2.518926 |
| H | 1.511877 | -3.818150 | 2.102094 |
| O | -1.210197 | 6.552405 | -0.336702 |
| O | -2.344712 | 5.072806 | 0.724959 |
| O | -3.065872 | -5.156268 | 1.805018 |
| O | -3.427652 | -5.030041 | -0.307699 |
| C | 5.680367 | 1.774498 | 1.503307 |
| C | 5.512671 | 0.429917 | 1.061702 |
| C | 6.929725 | 2.179991 | 2.047637 |
| C | 7.965928 | 1.288405 | 2.177825 |
| H | 7.046386 | 3.217776 | 2.374684 |
| H | 8.920316 | 1.609924 | 2.603954 |
| C | 6.597352 | -0.474615 | 1.234288 |
| C | 7.789170 | -0.057291 | 1.776722 |
| H | 6.471689 | -1.519095 | 0.941080 |
| H | 8.605318 | -0.773616 | 1.906600 |
| C | 4.873247 | -1.766745 | -1.234269 |
| C | 4.616993 | -3.053477 | -1.793953 |
| C | 5.914019 | -0.984271 | -1.809191 |
| C | 6.687937 | -1.473575 | -2.834398 |
| H | 6.095366 | 0.023869 | -1.433122 |
| H | 7.480040 | -0.849954 | -3.258447 |
| C | 5.446012 | -3.539037 | -2.842710 |
| C | 6.465807 | -2.772560 | -3.349750 |
| H | 5.245852 | -4.535210 | -3.249292 |
| H | 7.094325 | -3.154400 | -4.159059 |
| C | -2.631162 | 0.517512 | -3.493004 |
| H | -1.747216 | -0.011913 | -3.113131 |
| H | -3.084133 | -0.088647 | -4.300231 |
| H | -2.260402 | 1.445371 | -3.956963 |
| C | -4.602278 | 1.976964 | -2.842451 |
| H | -5.354540 | 1.599176 | -3.561066 |
| H | -5.151178 | 2.405800 | -1.989454 |
| H | -4.049938 | 2.785275 | -3.347667 |
| Charge: | 0 |
| Multiplicity: | 1 |