| Title: | Mannich_R_initial_TS247_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490362 |
| 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_TS247_0 | |||
| C | 3.068254 | 2.954643 | -0.605846 |
| H | 3.684313 | 4.799194 | 0.284488 |
| C | 3.881020 | 3.726748 | 0.189955 |
| C | 4.342249 | 0.942495 | 0.039763 |
| C | 3.371388 | 1.565450 | -0.728633 |
| C | 3.254582 | -1.250965 | 0.267744 |
| C | 4.422141 | -0.548903 | 0.032272 |
| C | 4.353881 | -3.379667 | 0.159216 |
| C | 3.190637 | -2.672448 | 0.336701 |
| H | 4.341005 | -4.472737 | 0.212581 |
| O | 2.075721 | -0.570256 | 0.358879 |
| O | 2.633366 | 0.836378 | -1.611036 |
| P | 1.425356 | -0.164162 | -1.110964 |
| O | 1.339568 | -1.309662 | -2.045169 |
| O | 0.186508 | 0.635013 | -0.747306 |
| H | -1.097719 | -0.323826 | -0.102856 |
| H | -2.151872 | 0.920482 | 5.538885 |
| C | -2.107979 | 0.611224 | 4.490810 |
| C | -1.981602 | -0.146329 | 1.792792 |
| C | -1.342111 | 1.339986 | 3.590224 |
| C | -2.794124 | -0.526128 | 4.060025 |
| C | -2.710902 | -0.900803 | 2.723425 |
| C | -1.250807 | 0.984426 | 2.234131 |
| H | -0.782259 | 2.223612 | 3.906722 |
| H | -3.368283 | -1.135740 | 4.762244 |
| H | -3.176959 | -1.832652 | 2.391208 |
| N | -1.950465 | -0.555833 | 0.438921 |
| C | -2.988237 | -1.108355 | -0.191287 |
| H | -3.874424 | -1.260865 | 0.426533 |
| C | -2.825137 | -2.085647 | -1.276181 |
| C | -2.578189 | -4.073073 | -3.231774 |
| C | -3.866159 | -3.001749 | -1.496484 |
| C | -1.656660 | -2.181780 | -2.040905 |
| C | -1.539860 | -3.167408 | -3.016396 |
| C | -3.741433 | -3.992919 | -2.463617 |
| H | -4.765864 | -2.958131 | -0.876293 |
| H | -0.803191 | -1.518580 | -1.892749 |
| H | -0.611461 | -3.223326 | -3.590659 |
| H | -4.547712 | -4.716645 | -2.606425 |
| H | -2.478084 | -4.855503 | -3.989538 |
| O | -0.531283 | 1.784584 | 1.450793 |
| H | -0.255604 | 1.397450 | 0.568783 |
| C | 1.854075 | -3.300647 | 0.514496 |
| C | -3.969300 | 0.510517 | -1.489540 |
| C | -4.151961 | 1.328018 | -0.383629 |
| O | -5.233713 | 1.368675 | 0.344221 |
| Si | -6.381117 | 0.753969 | 1.451334 |
| C | -8.009482 | 1.375512 | 0.784521 |
| C | -5.957537 | 1.477582 | 3.118964 |
| C | -6.335554 | -1.116749 | 1.510747 |
| O | -3.170202 | 2.132723 | -0.033127 |
| C | -3.334507 | 3.011072 | 1.069360 |
| H | -8.844224 | 1.081715 | 1.445945 |
| H | -8.209134 | 0.963875 | -0.220415 |
| H | -8.008872 | 2.476582 | 0.705175 |
| H | -5.944701 | 2.581055 | 3.088068 |
| H | -4.969021 | 1.125604 | 3.465632 |
| H | -6.707544 | 1.169227 | 3.870265 |
| H | -7.183614 | -1.462571 | 2.130901 |
| H | -5.415525 | -1.500477 | 1.981645 |
| H | -6.446130 | -1.583953 | 0.517515 |
| H | -3.541024 | 2.444200 | 1.990236 |
| H | -4.141639 | 3.731351 | 0.863699 |
| H | -2.373195 | 3.524309 | 1.172614 |
| C | 1.783876 | 3.471399 | -1.150377 |
| C | 0.923527 | 4.137213 | -0.265406 |
| C | -0.362512 | 4.494214 | -0.647281 |
| C | -0.792383 | 4.170036 | -1.927958 |
| C | 0.051506 | 3.554561 | -2.848642 |
| C | 1.340474 | 3.214808 | -2.456722 |
| H | 1.243048 | 4.316318 | 0.763701 |
| H | -1.041303 | 4.993049 | 0.043799 |
| N | -2.180705 | 4.460678 | -2.302832 |
| H | -0.314853 | 3.327113 | -3.850158 |
| H | 1.997636 | 2.705008 | -3.162267 |
| C | 1.380399 | -4.234983 | -0.414857 |
| C | 0.082482 | -4.729150 | -0.332338 |
| C | -0.747989 | -4.259504 | 0.679729 |
| C | -0.300368 | -3.352167 | 1.635453 |
| C | 1.004782 | -2.887475 | 1.552856 |
| H | 2.020010 | -4.532529 | -1.249122 |
| H | -0.308333 | -5.432526 | -1.068275 |
| N | -2.143708 | -4.704589 | 0.719472 |
| H | -0.969605 | -3.008668 | 2.424889 |
| H | 1.359296 | -2.161496 | 2.287042 |
| O | -2.905055 | 4.950665 | -1.460326 |
| O | -2.532891 | 4.189041 | -3.431231 |
| O | -2.452794 | -5.668573 | 0.057275 |
| O | -2.921813 | -4.073022 | 1.412520 |
| C | 4.934943 | 3.157981 | 0.950297 |
| C | 5.129329 | 1.745218 | 0.933400 |
| C | 5.741096 | 3.967701 | 1.797326 |
| C | 6.677470 | 3.405957 | 2.629012 |
| H | 5.588926 | 5.051414 | 1.784356 |
| H | 7.289298 | 4.037361 | 3.279299 |
| C | 6.076764 | 1.193189 | 1.841700 |
| H | 6.201631 | 0.110506 | 1.893035 |
| C | 6.830731 | 1.999432 | 2.660618 |
| H | 7.551406 | 1.547599 | 3.348140 |
| C | 5.618798 | -1.296958 | -0.221755 |
| C | 5.580591 | -2.720398 | -0.129810 |
| C | 6.839371 | -0.678590 | -0.609958 |
| C | 7.968045 | -1.425659 | -0.848696 |
| H | 6.870320 | 0.407016 | -0.726526 |
| H | 8.893755 | -0.927870 | -1.150969 |
| C | 6.769210 | -3.463542 | -0.368186 |
| C | 7.939740 | -2.834234 | -0.714522 |
| H | 6.730927 | -4.553908 | -0.282566 |
| H | 8.845279 | -3.418212 | -0.901214 |
| C | -2.827553 | 0.847943 | -2.418432 |
| H | -3.056822 | 1.760295 | -3.000879 |
| H | -1.880421 | 1.023392 | -1.880942 |
| H | -2.666720 | 0.028007 | -3.137409 |
| C | -5.186231 | -0.120257 | -2.116609 |
| H | -4.892620 | -0.956002 | -2.772147 |
| H | -5.902566 | -0.510184 | -1.376044 |
| H | -5.721980 | 0.617394 | -2.744620 |
| Charge: | 0 |
| Multiplicity: | 1 |