| Title: | Mannich_S_initial_TS102_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489972 |
| 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_TS102_0 | |||
| C | 3.401900 | 2.173230 | 0.931927 |
| H | 4.868599 | 3.570733 | 1.612251 |
| C | 4.671520 | 2.538985 | 1.305098 |
| C | 4.193398 | -0.111200 | 0.441760 |
| C | 3.175257 | 0.826094 | 0.518089 |
| C | 2.825848 | -2.172275 | 0.304021 |
| C | 3.905800 | -1.445802 | -0.161225 |
| C | 3.180039 | -3.941295 | -1.282613 |
| C | 2.412729 | -3.411612 | -0.273450 |
| H | 2.900077 | -4.898962 | -1.732608 |
| O | 2.096472 | -1.681175 | 1.340872 |
| O | 1.913065 | 0.493507 | 0.129962 |
| P | 0.981306 | -0.498226 | 1.081159 |
| O | -0.095256 | -0.971496 | 0.112875 |
| O | 0.613972 | 0.074263 | 2.394632 |
| H | -1.319503 | 0.420176 | 0.031195 |
| H | -4.612830 | 0.199725 | 4.828251 |
| C | -4.093287 | 0.390540 | 3.885063 |
| C | -2.750894 | 0.856305 | 1.471338 |
| C | -3.493896 | -0.662794 | 3.200356 |
| C | -4.013174 | 1.684696 | 3.372828 |
| C | -3.331746 | 1.912686 | 2.179149 |
| C | -2.828189 | -0.454831 | 1.990961 |
| H | -3.541240 | -1.688338 | 3.574719 |
| H | -4.460359 | 2.525865 | 3.908778 |
| H | -3.238941 | 2.935003 | 1.801233 |
| N | -2.077883 | 1.078755 | 0.245850 |
| C | -2.380563 | 2.039259 | -0.654112 |
| H | -3.012647 | 2.839674 | -0.264109 |
| C | -1.332111 | 2.498053 | -1.590436 |
| C | 0.613010 | 3.479339 | -3.351759 |
| C | -1.445675 | 3.784937 | -2.136195 |
| C | -0.227723 | 1.707944 | -1.933677 |
| C | 0.738865 | 2.201940 | -2.806361 |
| C | -0.482766 | 4.273646 | -3.012435 |
| H | -2.293656 | 4.418254 | -1.857649 |
| H | -0.090928 | 0.708962 | -1.513317 |
| H | 1.604556 | 1.579665 | -3.048051 |
| H | -0.582282 | 5.284736 | -3.416224 |
| H | 1.377844 | 3.862475 | -4.033513 |
| O | -2.358242 | -1.537585 | 1.336810 |
| H | -1.484202 | -1.380118 | 0.882761 |
| C | 1.088114 | -3.963009 | 0.112814 |
| C | -3.945806 | 1.516474 | -2.005133 |
| C | -3.812441 | 0.148345 | -1.700136 |
| O | -4.453576 | -0.426881 | -0.738840 |
| Si | -5.906421 | -1.385943 | -0.590037 |
| C | -5.767920 | -2.724292 | -1.885708 |
| C | -7.359975 | -0.268188 | -0.963750 |
| C | -5.918512 | -1.987822 | 1.160406 |
| O | -2.863791 | -0.514840 | -2.308764 |
| C | -2.433946 | -1.814682 | -1.891741 |
| H | -6.716444 | -3.288749 | -1.941579 |
| H | -4.968855 | -3.439286 | -1.630137 |
| H | -5.572841 | -2.301155 | -2.887936 |
| H | -7.327797 | 0.126123 | -1.994114 |
| H | -7.418879 | 0.583507 | -0.265220 |
| H | -8.293332 | -0.852379 | -0.860510 |
| H | -5.094170 | -2.691903 | 1.358318 |
| H | -5.838587 | -1.145211 | 1.868205 |
| H | -6.868796 | -2.517769 | 1.355913 |
| H | -2.881123 | -2.092020 | -0.928533 |
| H | -1.342344 | -1.761625 | -1.774518 |
| H | -2.714302 | -2.530972 | -2.679209 |
| C | 2.268781 | 3.139106 | 0.890980 |
| C | 1.136618 | 2.939438 | 1.692949 |
| C | 0.019923 | 3.751588 | 1.552255 |
| C | 0.058137 | 4.788490 | 0.625712 |
| C | 1.193982 | 5.058250 | -0.131380 |
| C | 2.296975 | 4.221669 | 0.002878 |
| H | 1.097391 | 2.098031 | 2.388114 |
| H | -0.879474 | 3.563717 | 2.140233 |
| N | -1.154731 | 5.569388 | 0.379738 |
| H | 1.186444 | 5.883007 | -0.844104 |
| H | 3.177605 | 4.383458 | -0.624776 |
| C | 0.672514 | -4.037123 | 1.451478 |
| C | -0.658592 | -4.267801 | 1.770352 |
| C | -1.569923 | -4.457936 | 0.737428 |
| C | -1.169449 | -4.511126 | -0.592891 |
| C | 0.162233 | -4.259717 | -0.897136 |
| H | 1.384266 | -3.838866 | 2.253066 |
| H | -1.006902 | -4.247595 | 2.803050 |
| N | -2.997363 | -4.517381 | 1.050465 |
| H | -1.907346 | -4.691299 | -1.375146 |
| H | 0.473844 | -4.212398 | -1.944034 |
| O | -1.064514 | 6.568056 | -0.300216 |
| O | -2.202478 | 5.152057 | 0.839816 |
| O | -3.778977 | -4.506080 | 0.115788 |
| O | -3.330752 | -4.553896 | 2.211961 |
| C | 5.728959 | 1.591333 | 1.356033 |
| C | 5.488990 | 0.248156 | 0.944413 |
| C | 7.017415 | 1.955477 | 1.834305 |
| C | 8.023900 | 1.026241 | 1.929963 |
| H | 7.189089 | 2.992577 | 2.138577 |
| H | 9.009117 | 1.316469 | 2.305414 |
| C | 6.545361 | -0.695351 | 1.080629 |
| C | 7.776852 | -0.317171 | 1.559445 |
| H | 6.365805 | -1.738230 | 0.810533 |
| H | 8.570263 | -1.062861 | 1.662269 |
| C | 4.649250 | -1.966230 | -1.275440 |
| C | 4.307516 | -3.248902 | -1.798310 |
| C | 5.694901 | -1.242308 | -1.914654 |
| C | 6.394623 | -1.783597 | -2.966748 |
| H | 5.939924 | -0.237674 | -1.566288 |
| H | 7.192563 | -1.204343 | -3.439971 |
| C | 5.061091 | -3.789151 | -2.876753 |
| C | 6.088662 | -3.079124 | -3.446554 |
| H | 4.796150 | -4.781462 | -3.254788 |
| H | 6.658713 | -3.502879 | -4.278004 |
| C | -3.566716 | 1.930745 | -3.411388 |
| H | -3.488992 | 3.026058 | -3.487168 |
| H | -2.609751 | 1.498420 | -3.736977 |
| H | -4.352377 | 1.608157 | -4.121767 |
| C | -5.115060 | 2.267112 | -1.411170 |
| H | -6.035744 | 2.141271 | -2.010356 |
| H | -5.325576 | 1.953022 | -0.376307 |
| H | -4.892798 | 3.349080 | -1.395873 |
| Charge: | 0 |
| Multiplicity: | 1 |