| Title: | Mannich_S_initial_TS39_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/489943 |
| 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_TS39_0 | |||
| C | 3.670069 | 0.780676 | -0.081808 |
| H | 5.016584 | -0.147594 | -1.456388 |
| C | 4.150537 | 0.510502 | -1.340865 |
| C | 1.947239 | 2.245410 | -1.063682 |
| C | 2.541802 | 1.644879 | 0.030389 |
| C | -0.312636 | 2.719846 | -0.155150 |
| C | 0.797849 | 3.167943 | -0.851576 |
| C | -1.496462 | 4.772569 | -0.584514 |
| C | -1.493349 | 3.514453 | -0.028002 |
| H | -2.393055 | 5.394083 | -0.497710 |
| O | -0.318703 | 1.459792 | 0.355862 |
| O | 2.004233 | 1.854338 | 1.266747 |
| P | 0.642126 | 0.999607 | 1.639817 |
| O | 0.101899 | 1.469704 | 2.933917 |
| O | 0.903468 | -0.471716 | 1.375365 |
| H | -0.039565 | -1.923093 | 1.145293 |
| H | 2.416752 | -5.769040 | -2.560948 |
| C | 1.826484 | -5.159318 | -1.871075 |
| C | 0.321221 | -3.563800 | -0.114944 |
| C | 2.205440 | -3.849177 | -1.610393 |
| C | 0.709602 | -5.697696 | -1.228353 |
| C | -0.018379 | -4.902624 | -0.351359 |
| C | 1.479562 | -3.030888 | -0.729049 |
| H | 3.082019 | -3.405293 | -2.089603 |
| H | 0.420444 | -6.739759 | -1.387713 |
| H | -0.871471 | -5.337972 | 0.174939 |
| N | -0.484064 | -2.753125 | 0.718637 |
| C | -1.818758 | -2.877921 | 0.817815 |
| H | -2.225209 | -3.805884 | 0.410217 |
| C | -2.523107 | -2.356307 | 2.005128 |
| C | -3.962059 | -1.362424 | 4.199548 |
| C | -3.780635 | -2.885858 | 2.335171 |
| C | -1.980303 | -1.349014 | 2.814602 |
| C | -2.694675 | -0.860872 | 3.903564 |
| C | -4.498932 | -2.386475 | 3.417945 |
| H | -4.197589 | -3.706033 | 1.743839 |
| H | -0.992721 | -0.929784 | 2.618748 |
| H | -2.242943 | -0.073408 | 4.512548 |
| H | -5.481851 | -2.800849 | 3.657373 |
| H | -4.532928 | -0.960468 | 5.040223 |
| O | 1.918531 | -1.783500 | -0.576195 |
| H | 1.511932 | -1.239051 | 0.166286 |
| C | -2.712251 | 2.997534 | 0.650800 |
| C | -2.895507 | -1.773963 | -0.736710 |
| C | -1.854374 | -1.858727 | -1.667132 |
| O | -1.678701 | -2.867287 | -2.463925 |
| Si | -2.013741 | -3.700305 | -3.923899 |
| C | -3.279441 | -2.677576 | -4.844327 |
| C | -2.639875 | -5.383367 | -3.420448 |
| C | -0.378637 | -3.812944 | -4.813076 |
| O | -0.926870 | -0.936604 | -1.644215 |
| C | 0.050075 | -0.857457 | -2.676136 |
| H | -4.226642 | -2.602781 | -4.282490 |
| H | -3.505147 | -3.132296 | -5.825824 |
| H | -2.907043 | -1.654197 | -5.029249 |
| H | -3.613272 | -5.328369 | -2.903748 |
| H | -1.911829 | -5.866721 | -2.745158 |
| H | -2.763491 | -6.031646 | -4.306647 |
| H | -0.027995 | -2.825077 | -5.158277 |
| H | 0.387217 | -4.233732 | -4.136636 |
| H | -0.457571 | -4.472378 | -5.696221 |
| H | 0.781295 | -0.116353 | -2.335998 |
| H | -0.432309 | -0.516184 | -3.608215 |
| H | 0.543882 | -1.827067 | -2.831555 |
| C | 4.271637 | 0.147602 | 1.119591 |
| C | 4.569538 | -1.222559 | 1.106312 |
| C | 5.155613 | -1.836902 | 2.207073 |
| C | 5.442310 | -1.065528 | 3.327652 |
| C | 5.154206 | 0.294940 | 3.376203 |
| C | 4.566086 | 0.895285 | 2.269503 |
| H | 4.300747 | -1.819200 | 0.232216 |
| H | 5.382767 | -2.903431 | 2.212693 |
| N | 6.064216 | -1.708314 | 4.497173 |
| H | 5.390723 | 0.865443 | 4.274912 |
| H | 4.329995 | 1.960374 | 2.300375 |
| C | -2.667768 | 2.517964 | 1.967291 |
| C | -3.823184 | 2.050533 | 2.582687 |
| C | -5.018073 | 2.045689 | 1.872060 |
| C | -5.098098 | 2.530488 | 0.570629 |
| C | -3.939890 | 3.012847 | -0.028913 |
| H | -1.720127 | 2.484363 | 2.512776 |
| H | -3.804689 | 1.680517 | 3.606741 |
| N | -6.224159 | 1.491776 | 2.504552 |
| H | -6.052324 | 2.511724 | 0.043024 |
| H | -3.980329 | 3.381969 | -1.057630 |
| O | 6.309199 | -1.011245 | 5.457464 |
| O | 6.296577 | -2.896121 | 4.427392 |
| O | -7.231411 | 1.424139 | 1.832595 |
| O | -6.141257 | 1.126927 | 3.658240 |
| C | 3.531533 | 1.030636 | -2.505678 |
| C | 2.413353 | 1.903619 | -2.376512 |
| C | 3.984076 | 0.662104 | -3.802647 |
| C | 3.341881 | 1.112579 | -4.929707 |
| H | 4.851309 | -0.000222 | -3.885501 |
| H | 3.695592 | 0.818017 | -5.921733 |
| C | 1.762561 | 2.344182 | -3.563783 |
| C | 2.212200 | 1.956835 | -4.803738 |
| H | 0.885241 | 2.989069 | -3.483292 |
| H | 1.692677 | 2.305094 | -5.701152 |
| C | 0.819692 | 4.514605 | -1.343919 |
| C | -0.351723 | 5.314254 | -1.223010 |
| C | 1.976362 | 5.100817 | -1.930629 |
| C | 1.954957 | 6.393115 | -2.397948 |
| H | 2.896583 | 4.516679 | -1.997361 |
| H | 2.858565 | 6.824473 | -2.837893 |
| C | -0.347134 | 6.645041 | -1.723874 |
| C | 0.778293 | 7.174761 | -2.305062 |
| H | -1.257319 | 7.244919 | -1.627290 |
| H | 0.773957 | 8.201028 | -2.682591 |
| C | -3.156089 | -0.410935 | -0.141213 |
| H | -2.231756 | 0.075023 | 0.205641 |
| H | -3.620987 | 0.257383 | -0.889923 |
| H | -3.851403 | -0.485358 | 0.710190 |
| C | -4.110709 | -2.633960 | -0.997342 |
| H | -4.692975 | -2.253146 | -1.858026 |
| H | -3.854509 | -3.686982 | -1.204007 |
| H | -4.786459 | -2.609080 | -0.127913 |
| Charge: | 0 |
| Multiplicity: | 1 |