| Title: | Mannich_R_initial_TS352_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490397 |
| 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_TS352_0 | |||
| C | -1.702959 | 3.204304 | 1.052265 |
| H | -2.596713 | 5.065565 | 1.609140 |
| C | -1.687673 | 4.560407 | 1.268405 |
| C | 0.637775 | 3.283773 | 0.302816 |
| C | -0.509465 | 2.581926 | 0.600145 |
| C | 2.342654 | 1.484421 | 0.462720 |
| C | 1.799588 | 2.537226 | -0.253247 |
| C | 4.060634 | 1.160434 | -1.188995 |
| C | 3.533916 | 0.820405 | 0.036383 |
| H | 4.958358 | 0.647378 | -1.547073 |
| O | 1.747535 | 1.087940 | 1.625613 |
| O | -0.507603 | 1.229565 | 0.457188 |
| P | 0.291897 | 0.301731 | 1.582266 |
| O | 0.450638 | -0.992525 | 0.780970 |
| O | -0.332441 | 0.329261 | 2.917371 |
| H | -1.079548 | -1.006278 | -0.262189 |
| H | -0.455964 | 1.856056 | -5.309193 |
| C | -0.722897 | 1.242721 | -4.444224 |
| C | -1.378171 | -0.314954 | -2.204982 |
| C | 0.273711 | 0.794192 | -3.586941 |
| C | -2.057837 | 0.923572 | -4.187588 |
| C | -2.374061 | 0.164295 | -3.065509 |
| C | -0.027981 | 0.011281 | -2.465507 |
| H | 1.325489 | 1.035500 | -3.762135 |
| H | -2.855305 | 1.285668 | -4.841320 |
| H | -3.422961 | -0.046174 | -2.838621 |
| N | -1.716255 | -1.078050 | -1.065009 |
| C | -2.747863 | -1.935473 | -0.972427 |
| H | -3.407725 | -1.945685 | -1.844117 |
| C | -3.422449 | -2.116755 | 0.329923 |
| C | -4.796666 | -2.399869 | 2.756822 |
| C | -4.765509 | -2.518140 | 0.346146 |
| C | -2.777996 | -1.852143 | 1.546722 |
| C | -3.463741 | -1.985755 | 2.748894 |
| C | -5.445377 | -2.669877 | 1.552106 |
| H | -5.300872 | -2.677427 | -0.594105 |
| H | -1.733774 | -1.538181 | 1.583635 |
| H | -2.943805 | -1.746306 | 3.679854 |
| H | -6.500700 | -2.953569 | 1.547471 |
| H | -5.340763 | -2.490571 | 3.700571 |
| O | 1.003934 | -0.446509 | -1.747005 |
| H | 0.781817 | -0.713186 | -0.813509 |
| C | 4.248223 | -0.168778 | 0.888502 |
| C | -2.201639 | -4.007305 | -1.364584 |
| C | -1.071876 | -3.603372 | -2.086506 |
| O | 0.052627 | -3.303654 | -1.529610 |
| Si | 1.484417 | -4.082284 | -0.903178 |
| C | 2.900806 | -3.046218 | -1.523487 |
| C | 1.449234 | -5.782017 | -1.690180 |
| C | 1.380134 | -4.139937 | 0.952341 |
| O | -1.209749 | -3.345141 | -3.369828 |
| C | -0.161263 | -2.757651 | -4.134389 |
| H | 2.784247 | -1.988630 | -1.236210 |
| H | 2.977606 | -3.087958 | -2.623978 |
| H | 3.849904 | -3.418152 | -1.096484 |
| H | 0.556783 | -6.354292 | -1.380243 |
| H | 2.338361 | -6.362701 | -1.384401 |
| H | 1.454621 | -5.719404 | -2.793054 |
| H | 1.009205 | -3.171062 | 1.332052 |
| H | 2.389534 | -4.316183 | 1.365307 |
| H | 0.722722 | -4.947191 | 1.315104 |
| H | 0.285180 | -3.539590 | -4.769946 |
| H | 0.599069 | -2.304512 | -3.484526 |
| H | -0.626137 | -1.980889 | -4.758683 |
| C | -2.931872 | 2.382962 | 1.211115 |
| C | -3.537087 | 2.208578 | 2.459608 |
| C | -4.720017 | 1.483921 | 2.577704 |
| C | -5.289787 | 0.940970 | 1.431491 |
| C | -4.694294 | 1.074775 | 0.180077 |
| C | -3.508288 | 1.788286 | 0.079056 |
| H | -3.065604 | 2.633040 | 3.349099 |
| H | -5.205048 | 1.338007 | 3.543300 |
| N | -6.558668 | 0.211221 | 1.539195 |
| H | -5.170494 | 0.628607 | -0.693702 |
| H | -3.023445 | 1.902772 | -0.894595 |
| C | 5.632434 | -0.022887 | 1.073927 |
| C | 6.361572 | -0.939387 | 1.823476 |
| C | 5.688882 | -2.011908 | 2.397706 |
| C | 4.316812 | -2.180476 | 2.244060 |
| C | 3.601257 | -1.259202 | 1.488466 |
| H | 6.145556 | 0.836935 | 0.635097 |
| H | 7.436118 | -0.830284 | 1.974635 |
| N | 6.448591 | -2.996007 | 3.185263 |
| H | 3.823635 | -3.029240 | 2.719148 |
| H | 2.528103 | -1.396905 | 1.347507 |
| O | -7.018574 | 0.033808 | 2.646487 |
| O | -7.074696 | -0.178221 | 0.511818 |
| O | 7.635518 | -2.801339 | 3.333208 |
| O | 5.842125 | -3.945563 | 3.632622 |
| C | -0.512561 | 5.329812 | 1.047916 |
| C | 0.666305 | 4.693014 | 0.559583 |
| C | -0.491855 | 6.727972 | 1.304277 |
| C | 0.648935 | 7.465810 | 1.103336 |
| H | -1.404234 | 7.206966 | 1.672686 |
| H | 0.653624 | 8.540032 | 1.307966 |
| C | 1.835698 | 5.481884 | 0.377127 |
| H | 2.753541 | 5.001240 | 0.031228 |
| C | 1.826390 | 6.830679 | 0.641274 |
| H | 2.738435 | 7.417291 | 0.499226 |
| C | 2.315956 | 2.838503 | -1.554756 |
| C | 3.451656 | 2.125538 | -2.028820 |
| C | 1.698279 | 3.780114 | -2.424358 |
| C | 2.191578 | 4.005372 | -3.687166 |
| H | 0.805789 | 4.311874 | -2.089064 |
| H | 1.693750 | 4.726057 | -4.342084 |
| C | 3.944333 | 2.384141 | -3.337129 |
| C | 3.330481 | 3.304423 | -4.151800 |
| H | 4.820567 | 1.829728 | -3.687275 |
| H | 3.714633 | 3.493388 | -5.158169 |
| C | -3.382492 | -4.543507 | -2.138951 |
| H | -3.221255 | -5.601708 | -2.419071 |
| H | -4.290936 | -4.512475 | -1.514996 |
| H | -3.569327 | -3.979193 | -3.065953 |
| C | -1.965795 | -4.627982 | -0.008180 |
| H | -1.531252 | -5.642081 | -0.101556 |
| H | -1.296499 | -4.018829 | 0.616878 |
| H | -2.918773 | -4.727943 | 0.535457 |
| Charge: | 0 |
| Multiplicity: | 1 |