| Title: | Mannich_R_initial_TS217_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490349 |
| 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_TS217_1 | |||
| C | 3.560826 | -1.723031 | -0.049389 |
| H | 4.203275 | -3.058144 | -1.588921 |
| C | 3.974707 | -2.021083 | -1.325395 |
| C | 3.394426 | 0.654160 | -0.661229 |
| C | 3.275469 | -0.363978 | 0.267085 |
| C | 1.744754 | 2.239615 | 0.234050 |
| C | 3.016000 | 2.037954 | -0.264113 |
| C | 2.087336 | 4.605476 | 0.458595 |
| C | 1.245733 | 3.526339 | 0.572030 |
| H | 1.722451 | 5.607171 | 0.706000 |
| O | 0.924758 | 1.172807 | 0.420363 |
| O | 2.815590 | -0.075087 | 1.519928 |
| P | 1.195778 | 0.169145 | 1.729548 |
| O | 0.950070 | 0.834673 | 3.022821 |
| O | 0.430194 | -1.072942 | 1.285725 |
| H | -0.955011 | -0.458640 | 0.440717 |
| H | 0.315755 | 0.519287 | -5.153283 |
| C | -0.109295 | 0.351591 | -4.160003 |
| C | -1.155877 | -0.080152 | -1.597143 |
| C | 0.519409 | -0.528264 | -3.286232 |
| C | -1.256850 | 1.037343 | -3.757618 |
| C | -1.759477 | 0.826034 | -2.476796 |
| C | 0.018104 | -0.762694 | -1.998315 |
| H | 1.432490 | -1.056271 | -3.574127 |
| H | -1.742733 | 1.755160 | -4.423343 |
| H | -2.614750 | 1.411452 | -2.127360 |
| N | -1.658950 | -0.254719 | -0.291208 |
| C | -2.944217 | -0.207100 | 0.059481 |
| H | -3.643810 | 0.016892 | -0.749327 |
| C | -3.349755 | 0.287643 | 1.386399 |
| C | -4.173138 | 1.383336 | 3.828748 |
| C | -4.652103 | 0.784298 | 1.542205 |
| C | -2.460900 | 0.351133 | 2.469869 |
| C | -2.871820 | 0.901158 | 3.679101 |
| C | -5.065439 | 1.320346 | 2.758278 |
| H | -5.342376 | 0.777220 | 0.693499 |
| H | -1.437786 | -0.019037 | 2.393800 |
| H | -2.152207 | 0.962016 | 4.499246 |
| H | -6.073056 | 1.731499 | 2.856629 |
| H | -4.489622 | 1.830615 | 4.774723 |
| O | 0.637394 | -1.674608 | -1.246497 |
| H | 0.546521 | -1.532575 | -0.256181 |
| C | -0.180033 | 3.659394 | 0.971731 |
| C | -3.671512 | -2.320707 | 0.311876 |
| C | -3.261295 | -2.681106 | -0.966766 |
| O | -4.018705 | -2.653097 | -2.026939 |
| Si | -4.851169 | -1.882316 | -3.310944 |
| C | -5.446683 | -0.185696 | -2.790188 |
| C | -6.278493 | -3.036444 | -3.642546 |
| C | -3.667399 | -1.759808 | -4.748045 |
| O | -2.021320 | -3.090011 | -1.123026 |
| C | -1.542005 | -3.472440 | -2.401703 |
| H | -6.125220 | 0.201142 | -3.573281 |
| H | -4.616270 | 0.533476 | -2.699387 |
| H | -6.013121 | -0.197605 | -1.843329 |
| H | -6.889678 | -2.671777 | -4.487535 |
| H | -6.934773 | -3.120011 | -2.758533 |
| H | -5.919285 | -4.049089 | -3.895871 |
| H | -2.803828 | -1.114697 | -4.504688 |
| H | -4.180508 | -1.317245 | -5.621658 |
| H | -3.289816 | -2.752619 | -5.048695 |
| H | -1.509616 | -2.605276 | -3.079928 |
| H | -2.175894 | -4.267195 | -2.827592 |
| H | -0.520871 | -3.833099 | -2.233434 |
| C | 3.309761 | -2.798011 | 0.942731 |
| C | 2.528889 | -3.900152 | 0.567564 |
| C | 2.262558 | -4.926551 | 1.466086 |
| C | 2.786456 | -4.838628 | 2.750977 |
| C | 3.560061 | -3.755399 | 3.157484 |
| C | 3.815251 | -2.735308 | 2.248907 |
| H | 2.095850 | -3.929070 | -0.435579 |
| H | 1.647642 | -5.784266 | 1.191942 |
| N | 2.506296 | -5.919270 | 3.710098 |
| H | 3.948069 | -3.721957 | 4.176080 |
| H | 4.410218 | -1.874186 | 2.558898 |
| C | -0.547257 | 4.096528 | 2.247694 |
| C | -1.889410 | 4.262905 | 2.580092 |
| C | -2.856720 | 3.986413 | 1.620656 |
| C | -2.521055 | 3.520457 | 0.352232 |
| C | -1.180443 | 3.351288 | 0.038055 |
| H | 0.227917 | 4.291042 | 2.992299 |
| H | -2.193129 | 4.603961 | 3.570074 |
| N | -4.271877 | 4.198576 | 1.945683 |
| H | -3.311918 | 3.310178 | -0.368887 |
| H | -0.893463 | 2.986021 | -0.951603 |
| O | 1.813960 | -6.840395 | 3.331990 |
| O | 2.985430 | -5.825682 | 4.818971 |
| O | -4.548658 | 4.555924 | 3.070081 |
| O | -5.088292 | 4.000907 | 1.068794 |
| C | 4.060436 | -1.027088 | -2.332171 |
| C | 3.746641 | 0.324195 | -2.010153 |
| C | 4.388102 | -1.367493 | -3.673597 |
| C | 4.373497 | -0.418373 | -4.666363 |
| H | 4.638534 | -2.407740 | -3.903925 |
| H | 4.619389 | -0.692918 | -5.696098 |
| C | 3.728113 | 1.281077 | -3.063304 |
| H | 3.452180 | 2.313713 | -2.840811 |
| C | 4.029453 | 0.919198 | -4.354528 |
| H | 3.999866 | 1.670923 | -5.148474 |
| C | 3.905237 | 3.157071 | -0.351884 |
| C | 3.429108 | 4.450372 | 0.014775 |
| C | 5.261677 | 3.025746 | -0.759709 |
| C | 6.089494 | 4.121000 | -0.824775 |
| H | 5.646292 | 2.035649 | -1.015202 |
| H | 7.130425 | 3.996294 | -1.136351 |
| C | 4.308212 | 5.564388 | -0.070619 |
| C | 5.608577 | 5.407970 | -0.484027 |
| H | 3.929963 | 6.553100 | 0.206992 |
| H | 6.276334 | 6.272079 | -0.541516 |
| C | -2.795047 | -2.761958 | 1.461910 |
| H | -1.735856 | -2.491172 | 1.315743 |
| H | -3.139693 | -2.299876 | 2.400977 |
| H | -2.839297 | -3.859536 | 1.592323 |
| C | -5.154073 | -2.243187 | 0.578916 |
| H | -5.347855 | -1.700027 | 1.517704 |
| H | -5.711049 | -1.736875 | -0.225717 |
| H | -5.581528 | -3.257889 | 0.692767 |
| Charge: | 0 |
| Multiplicity: | 1 |