| Title: | Mannich_S_initial_TS37_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489942 |
| 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_TS37_0 | |||
| C | -2.650658 | 2.881513 | -0.478202 |
| H | -3.092836 | 4.245818 | -2.062939 |
| C | -3.372595 | 3.312462 | -1.564730 |
| C | -4.060420 | 0.857612 | -0.345048 |
| C | -3.055230 | 1.665973 | 0.152911 |
| C | -3.189002 | -1.333292 | 0.407969 |
| C | -4.274412 | -0.483248 | 0.275439 |
| C | -4.562286 | -3.158892 | 1.171045 |
| C | -3.319302 | -2.687810 | 0.834401 |
| H | -4.684774 | -4.198949 | 1.488035 |
| O | -1.935805 | -0.909103 | 0.077931 |
| O | -2.375793 | 1.252689 | 1.261052 |
| P | -1.144580 | 0.178098 | 1.053848 |
| O | -0.771433 | -0.355713 | 2.385290 |
| O | -0.111737 | 0.783622 | 0.131208 |
| H | 1.514247 | 1.281009 | 0.060021 |
| H | 3.661449 | 1.869694 | -5.392239 |
| C | 3.426037 | 1.758478 | -4.330103 |
| C | 2.792941 | 1.440332 | -1.605710 |
| C | 2.144779 | 1.392746 | -3.940358 |
| C | 4.393566 | 2.012803 | -3.357135 |
| C | 4.064531 | 1.865473 | -2.015411 |
| C | 1.792782 | 1.241928 | -2.589556 |
| H | 1.355724 | 1.213848 | -4.675154 |
| H | 5.395975 | 2.347562 | -3.636043 |
| H | 4.811999 | 2.118494 | -1.261345 |
| N | 2.505395 | 1.265669 | -0.230800 |
| C | 3.423514 | 1.009848 | 0.716396 |
| H | 4.455273 | 1.047533 | 0.364208 |
| C | 3.231575 | 1.515330 | 2.090311 |
| C | 2.967703 | 2.543616 | 4.681239 |
| C | 4.346997 | 2.022044 | 2.771192 |
| C | 1.981227 | 1.532783 | 2.720258 |
| C | 1.855334 | 2.034262 | 4.011136 |
| C | 4.214421 | 2.539709 | 4.056985 |
| H | 5.322999 | 2.042916 | 2.277302 |
| H | 1.101345 | 1.114369 | 2.231096 |
| H | 0.873286 | 2.017318 | 4.491284 |
| H | 5.087805 | 2.952984 | 4.568257 |
| H | 2.863269 | 2.948280 | 5.691830 |
| O | 0.519124 | 0.909046 | -2.353237 |
| H | 0.239614 | 0.848503 | -1.395653 |
| C | -2.071152 | -3.503589 | 0.842161 |
| C | 3.692497 | -1.114755 | 1.215037 |
| C | 3.106390 | -1.508741 | 0.007988 |
| O | 3.731483 | -1.554646 | -1.127499 |
| Si | 4.754449 | -2.557827 | -2.095615 |
| C | 5.390903 | -3.932942 | -1.008170 |
| C | 6.069962 | -1.389702 | -2.713008 |
| C | 3.677908 | -3.188064 | -3.483927 |
| O | 1.808434 | -1.672507 | -0.019109 |
| C | 1.133312 | -1.988132 | -1.234603 |
| H | 6.067485 | -3.559194 | -0.221461 |
| H | 5.953458 | -4.660315 | -1.621862 |
| H | 4.560487 | -4.479708 | -0.526265 |
| H | 6.692466 | -1.002454 | -1.887520 |
| H | 5.601761 | -0.527421 | -3.220788 |
| H | 6.737598 | -1.896458 | -3.432833 |
| H | 2.965807 | -3.951153 | -3.124648 |
| H | 3.110777 | -2.360232 | -3.945400 |
| H | 4.299856 | -3.653496 | -4.270013 |
| H | 1.401173 | -3.006647 | -1.556596 |
| H | 1.378855 | -1.263509 | -2.021501 |
| H | 0.063866 | -1.931764 | -0.993721 |
| C | -1.375552 | 3.526656 | -0.063438 |
| C | -0.374379 | 3.708971 | -1.028636 |
| C | 0.911714 | 4.088978 | -0.662126 |
| C | 1.180788 | 4.310212 | 0.684077 |
| C | 0.188052 | 4.222153 | 1.655498 |
| C | -1.087798 | 3.823139 | 1.276100 |
| H | -0.580636 | 3.459516 | -2.072140 |
| H | 1.711844 | 4.168793 | -1.399507 |
| N | 2.558723 | 4.597624 | 1.101455 |
| H | 0.436945 | 4.424908 | 2.697671 |
| H | -1.859083 | 3.694761 | 2.037641 |
| C | -1.110716 | -3.295034 | 1.838986 |
| C | 0.157090 | -3.850818 | 1.723442 |
| C | 0.450655 | -4.620726 | 0.602961 |
| C | -0.510589 | -4.918270 | -0.360573 |
| C | -1.777284 | -4.359743 | -0.228057 |
| H | -1.320153 | -2.607498 | 2.659726 |
| H | 0.932093 | -3.633095 | 2.457419 |
| N | 1.842286 | -5.009701 | 0.363179 |
| H | -0.247678 | -5.532530 | -1.222605 |
| H | -2.530755 | -4.535441 | -1.000555 |
| O | 2.733350 | 5.022660 | 2.222043 |
| O | 3.446579 | 4.377905 | 0.301339 |
| O | 2.126199 | -5.448101 | -0.736488 |
| O | 2.650211 | -4.832447 | 1.250610 |
| C | -4.443591 | 2.548189 | -2.098340 |
| C | -4.763266 | 1.282491 | -1.523600 |
| C | -5.153510 | 2.995735 | -3.246332 |
| C | -6.117871 | 2.212702 | -3.830682 |
| H | -4.905016 | 3.975553 | -3.665627 |
| H | -6.654709 | 2.565409 | -4.715690 |
| C | -5.739123 | 0.479736 | -2.178750 |
| C | -6.398976 | 0.933198 | -3.296126 |
| H | -5.962190 | -0.515500 | -1.791167 |
| H | -7.144094 | 0.295032 | -3.779627 |
| C | -5.553671 | -0.948303 | 0.729087 |
| C | -5.696221 | -2.300434 | 1.159536 |
| C | -6.691491 | -0.096636 | 0.796082 |
| C | -7.906427 | -0.569386 | 1.230562 |
| H | -6.587532 | 0.950900 | 0.504439 |
| H | -8.764852 | 0.106432 | 1.279842 |
| C | -6.969463 | -2.763294 | 1.590930 |
| C | -8.053881 | -1.921328 | 1.622697 |
| H | -7.067363 | -3.805503 | 1.910118 |
| H | -9.026649 | -2.287747 | 1.962260 |
| C | 2.921733 | -1.416266 | 2.480089 |
| H | 1.847017 | -1.194662 | 2.386790 |
| H | 3.037223 | -2.488461 | 2.730197 |
| H | 3.322332 | -0.831405 | 3.323675 |
| C | 5.193697 | -1.173010 | 1.348302 |
| H | 5.521654 | -2.170940 | 1.694888 |
| H | 5.716604 | -0.947039 | 0.404421 |
| H | 5.530022 | -0.445073 | 2.107959 |
| Charge: | 0 |
| Multiplicity: | 1 |