| Title: | Mannich_S_initial_TS30_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489938 |
| 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_TS30_0 | |||
| C | 1.242207 | 3.366092 | -0.052981 |
| H | 1.221758 | 5.114441 | 1.179653 |
| C | 1.788335 | 4.232777 | 0.865183 |
| C | 3.276979 | 1.974939 | 0.065431 |
| C | 2.029815 | 2.250009 | -0.463159 |
| C | 3.346540 | -0.477056 | -0.302918 |
| C | 3.992873 | 0.745480 | -0.379564 |
| C | 5.325254 | -1.674700 | -0.973730 |
| C | 4.007680 | -1.706650 | -0.589321 |
| H | 5.850209 | -2.611624 | -1.183865 |
| O | 2.049057 | -0.543375 | 0.113520 |
| O | 1.509157 | 1.394889 | -1.391040 |
| P | 0.820326 | 0.001840 | -0.848008 |
| O | 0.561282 | -0.864855 | -2.027301 |
| O | -0.294209 | 0.337333 | 0.118111 |
| H | -1.996553 | 0.666244 | 0.195070 |
| H | -3.563461 | 2.452217 | 5.553751 |
| C | -3.437367 | 2.125619 | 4.517746 |
| C | -3.098968 | 1.253558 | 1.876439 |
| C | -2.292913 | 1.431540 | 4.148662 |
| C | -4.409771 | 2.421752 | 3.560018 |
| C | -4.226474 | 1.996052 | 2.250503 |
| C | -2.090579 | 0.991454 | 2.831097 |
| H | -1.507199 | 1.203786 | 4.873435 |
| H | -5.301104 | 2.995419 | 3.825917 |
| H | -4.963066 | 2.264559 | 1.489053 |
| N | -2.961689 | 0.784219 | 0.547304 |
| C | -3.974494 | 0.418852 | -0.239050 |
| H | -4.970617 | 0.692644 | 0.112908 |
| C | -3.811101 | 0.367588 | -1.701561 |
| C | -3.545404 | 0.362949 | -4.488448 |
| C | -4.908321 | 0.674190 | -2.517961 |
| C | -2.584829 | 0.052623 | -2.298435 |
| C | -2.451153 | 0.046400 | -3.681574 |
| C | -4.772119 | 0.680368 | -3.903717 |
| H | -5.864475 | 0.950783 | -2.065190 |
| H | -1.712297 | -0.191497 | -1.694081 |
| H | -1.477312 | -0.203780 | -4.110840 |
| H | -5.627438 | 0.948061 | -4.529260 |
| H | -3.442303 | 0.369139 | -5.577403 |
| O | -0.972453 | 0.299372 | 2.590276 |
| H | -0.668858 | 0.288064 | 1.637896 |
| C | 3.256678 | -2.985968 | -0.454739 |
| C | -4.629972 | -1.658972 | 0.275841 |
| C | -3.364341 | -2.180408 | 0.024729 |
| O | -2.373035 | -2.056363 | 0.861607 |
| Si | -1.633918 | -3.049889 | 2.080757 |
| C | 0.192838 | -2.769841 | 1.901060 |
| C | -2.159605 | -4.811811 | 1.712355 |
| C | -2.293715 | -2.547628 | 3.752997 |
| O | -3.117539 | -2.700356 | -1.161069 |
| C | -1.803959 | -3.114829 | -1.527292 |
| H | 0.750381 | -3.505549 | 2.508736 |
| H | 0.476005 | -1.759357 | 2.236636 |
| H | 0.516226 | -2.881349 | 0.852623 |
| H | -1.700998 | -5.240973 | 0.805249 |
| H | -3.257820 | -4.886022 | 1.609237 |
| H | -1.868853 | -5.460437 | 2.559223 |
| H | -2.159221 | -1.468154 | 3.927297 |
| H | -3.360234 | -2.802154 | 3.874573 |
| H | -1.728031 | -3.089058 | 4.534095 |
| H | -1.533048 | -4.037358 | -0.989801 |
| H | -1.053942 | -2.328122 | -1.355073 |
| H | -1.860348 | -3.325125 | -2.603497 |
| C | -0.157874 | 3.526279 | -0.525019 |
| C | -1.159055 | 3.817969 | 0.412975 |
| C | -2.492431 | 3.909414 | 0.033946 |
| C | -2.821096 | 3.705168 | -1.300184 |
| C | -1.851594 | 3.448510 | -2.265237 |
| C | -0.522774 | 3.355697 | -1.870643 |
| H | -0.898539 | 3.926863 | 1.468952 |
| H | -3.273465 | 4.103933 | 0.769070 |
| N | -4.231097 | 3.709238 | -1.693295 |
| H | -2.149015 | 3.294784 | -3.303562 |
| H | 0.240556 | 3.125470 | -2.614772 |
| C | 2.247668 | -3.304218 | -1.373917 |
| C | 1.494179 | -4.460719 | -1.219895 |
| C | 1.760444 | -5.298294 | -0.140892 |
| C | 2.783342 | -5.031468 | 0.762754 |
| C | 3.530112 | -3.868266 | 0.597372 |
| H | 2.012753 | -2.611249 | -2.183809 |
| H | 0.697115 | -4.713068 | -1.919844 |
| N | 0.903031 | -6.470522 | 0.077004 |
| H | 2.965906 | -5.715947 | 1.592060 |
| H | 4.317510 | -3.622904 | 1.315030 |
| O | -4.496499 | 3.893416 | -2.858833 |
| O | -5.058970 | 3.506797 | -0.822661 |
| O | 1.227675 | -7.259265 | 0.935850 |
| O | -0.096255 | -6.570485 | -0.608517 |
| C | 3.059217 | 4.000121 | 1.450765 |
| C | 3.799824 | 2.838417 | 1.086309 |
| C | 3.579646 | 4.882796 | 2.437099 |
| C | 4.768387 | 4.612787 | 3.068011 |
| H | 3.005028 | 5.777820 | 2.694563 |
| H | 5.157482 | 5.295047 | 3.828847 |
| C | 5.010417 | 2.570141 | 1.784874 |
| C | 5.480815 | 3.433141 | 2.745588 |
| H | 5.568273 | 1.659586 | 1.560080 |
| H | 6.412221 | 3.202046 | 3.270145 |
| C | 5.333731 | 0.780535 | -0.890104 |
| C | 6.009201 | -0.444287 | -1.161472 |
| C | 6.015265 | 1.998938 | -1.167085 |
| C | 7.303157 | 1.997474 | -1.646304 |
| H | 5.498966 | 2.947378 | -1.004921 |
| H | 7.803062 | 2.946880 | -1.857861 |
| C | 7.346413 | -0.414079 | -1.643907 |
| C | 7.985142 | 0.778721 | -1.876890 |
| H | 7.854879 | -1.363363 | -1.838544 |
| H | 9.011791 | 0.790724 | -2.253229 |
| C | -5.743427 | -1.950115 | -0.696610 |
| H | -6.513707 | -1.159207 | -0.647063 |
| H | -5.383795 | -2.017581 | -1.733560 |
| H | -6.244104 | -2.904550 | -0.444323 |
| C | -5.047186 | -1.429110 | 1.708829 |
| H | -5.444817 | -2.362124 | 2.154117 |
| H | -4.219461 | -1.075279 | 2.339773 |
| H | -5.855364 | -0.679179 | 1.766629 |
| Charge: | 0 |
| Multiplicity: | 1 |