| Title: | Mannich_R_initial_TS302_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490382 |
| 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_TS302_0 | |||
| C | -2.670482 | -2.618682 | 1.062999 |
| H | -3.938667 | -4.291625 | 1.468351 |
| C | -3.886851 | -3.212318 | 1.294854 |
| C | -3.777053 | -0.445514 | 0.739076 |
| C | -2.630893 | -1.215850 | 0.824336 |
| C | -2.757002 | 1.819356 | 0.794557 |
| C | -3.664717 | 0.947126 | 0.222796 |
| C | -3.251652 | 3.539838 | -0.807434 |
| C | -2.502140 | 3.118434 | 0.263955 |
| H | -3.081928 | 4.536382 | -1.225854 |
| O | -2.032772 | 1.409026 | 1.878084 |
| O | -1.415998 | -0.660550 | 0.591212 |
| P | -0.724759 | 0.439457 | 1.630829 |
| O | 0.258804 | 1.132433 | 0.696629 |
| O | -0.297919 | -0.155566 | 2.914468 |
| H | 0.790196 | -0.144604 | -0.416551 |
| H | -3.251596 | -0.740856 | -4.542971 |
| C | -2.389479 | -0.751890 | -3.870426 |
| C | -0.201955 | -0.751411 | -2.138276 |
| C | -2.002707 | 0.425230 | -3.236247 |
| C | -1.697908 | -1.939340 | -3.629853 |
| C | -0.615049 | -1.934182 | -2.753932 |
| C | -0.914523 | 0.445413 | -2.360482 |
| H | -2.545022 | 1.360111 | -3.398580 |
| H | -2.010577 | -2.872651 | -4.105439 |
| H | -0.090779 | -2.865243 | -2.519726 |
| N | 0.897208 | -0.745339 | -1.247936 |
| C | 2.053375 | -1.388025 | -1.430795 |
| H | 2.075570 | -2.060886 | -2.294390 |
| C | 2.839842 | -1.837491 | -0.259934 |
| C | 4.375378 | -2.735496 | 1.905795 |
| C | 3.716347 | -2.920591 | -0.408823 |
| C | 2.726313 | -1.220023 | 0.993456 |
| C | 3.495076 | -1.664843 | 2.065274 |
| C | 4.478280 | -3.369253 | 0.667123 |
| H | 3.779063 | -3.442724 | -1.367787 |
| H | 2.030700 | -0.392670 | 1.158297 |
| H | 3.378184 | -1.181759 | 3.039238 |
| H | 5.127221 | -4.240096 | 0.545792 |
| H | 4.960048 | -3.099686 | 2.754988 |
| O | -0.548950 | 1.619068 | -1.811881 |
| H | -0.196244 | 1.517976 | -0.887576 |
| C | -1.340085 | 3.910099 | 0.741066 |
| C | 3.367167 | -0.078243 | -2.519077 |
| C | 3.660350 | 0.695893 | -1.389688 |
| O | 4.660541 | 0.453638 | -0.599294 |
| Si | 6.341428 | 0.742089 | -0.366892 |
| C | 6.457009 | 1.432810 | 1.360972 |
| C | 6.841206 | 1.962864 | -1.691159 |
| C | 7.200846 | -0.906539 | -0.508386 |
| O | 2.791012 | 1.599689 | -1.008176 |
| C | 2.965008 | 2.335405 | 0.204948 |
| H | 5.988863 | 0.737822 | 2.080723 |
| H | 5.950464 | 2.409635 | 1.446549 |
| H | 7.511435 | 1.571173 | 1.660343 |
| H | 6.683521 | 1.545380 | -2.701395 |
| H | 7.911037 | 2.223055 | -1.598772 |
| H | 6.261543 | 2.899635 | -1.610585 |
| H | 6.667742 | -1.661904 | 0.096195 |
| H | 8.236409 | -0.833086 | -0.129617 |
| H | 7.246273 | -1.267358 | -1.549767 |
| H | 3.566628 | 3.237215 | 0.003221 |
| H | 3.444374 | 1.713038 | 0.973122 |
| H | 1.952040 | 2.598004 | 0.531091 |
| C | -1.407320 | -3.402721 | 0.986398 |
| C | -0.380339 | -3.210979 | 1.921216 |
| C | 0.788202 | -3.960696 | 1.844353 |
| C | 0.940585 | -4.863825 | 0.797514 |
| C | -0.048625 | -5.055697 | -0.161539 |
| C | -1.231809 | -4.332303 | -0.047460 |
| H | -0.486340 | -2.449579 | 2.699258 |
| H | 1.589696 | -3.834915 | 2.573081 |
| N | 2.186556 | -5.628525 | 0.692141 |
| H | 0.113049 | -5.765010 | -0.974684 |
| H | -2.026385 | -4.468660 | -0.786105 |
| C | -0.430337 | 4.388933 | -0.214514 |
| C | 0.740167 | 5.028685 | 0.170687 |
| C | 0.993036 | 5.194542 | 1.528121 |
| C | 0.091686 | 4.771038 | 2.500637 |
| C | -1.072473 | 4.124862 | 2.100551 |
| H | -0.612108 | 4.188214 | -1.272874 |
| H | 1.471109 | 5.367220 | -0.564440 |
| N | 2.270184 | 5.786233 | 1.944781 |
| H | 0.319756 | 4.929261 | 3.555449 |
| H | -1.768623 | 3.757087 | 2.855896 |
| O | 2.849820 | -5.770697 | 1.696398 |
| O | 2.487582 | -6.065147 | -0.400702 |
| O | 3.148969 | 5.871875 | 1.108448 |
| O | 2.381977 | 6.140625 | 3.096947 |
| C | -5.081463 | -2.445214 | 1.357668 |
| C | -5.030352 | -1.046538 | 1.090190 |
| C | -6.326841 | -3.046331 | 1.687739 |
| C | -7.473265 | -2.294743 | 1.771105 |
| H | -6.353492 | -4.122488 | 1.884914 |
| H | -8.424587 | -2.767095 | 2.031457 |
| C | -6.232017 | -0.293392 | 1.201301 |
| H | -6.200403 | 0.784850 | 1.028218 |
| C | -7.419427 | -0.900270 | 1.533571 |
| H | -8.329274 | -0.299801 | 1.621618 |
| C | -4.373172 | 1.362067 | -0.955807 |
| C | -4.193052 | 2.689648 | -1.438809 |
| C | -5.198705 | 0.483632 | -1.712275 |
| C | -5.840107 | 0.913825 | -2.848949 |
| H | -5.305675 | -0.555177 | -1.397936 |
| H | -6.461128 | 0.214358 | -3.415827 |
| C | -4.885575 | 3.113352 | -2.606591 |
| C | -5.696380 | 2.248103 | -3.298461 |
| H | -4.743242 | 4.140634 | -2.955935 |
| H | -6.217309 | 2.580551 | -4.200710 |
| C | 2.404669 | 0.491224 | -3.534634 |
| H | 2.946429 | 1.134798 | -4.253672 |
| H | 1.921665 | -0.314532 | -4.112991 |
| H | 1.619801 | 1.097829 | -3.060703 |
| C | 4.451764 | -0.975964 | -3.060296 |
| H | 5.178791 | -0.408497 | -3.672644 |
| H | 5.005905 | -1.489749 | -2.260017 |
| H | 4.014331 | -1.746403 | -3.719770 |
| Charge: | 0 |
| Multiplicity: | 1 |