| Title: | Mannich_R_second_TS37 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490465 |
| 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_second_TS37 | |||
| C | 3.192745 | 2.672087 | -0.337201 |
| H | 4.344103 | 4.471534 | -0.210354 |
| C | 4.356270 | 3.378412 | -0.157996 |
| C | 4.422701 | 0.547537 | -0.033082 |
| C | 3.255788 | 1.250488 | -0.269469 |
| C | 3.370373 | -1.566312 | 0.726688 |
| C | 4.342167 | -0.943838 | -0.040958 |
| C | 3.880695 | -3.728190 | -0.189858 |
| C | 3.067129 | -2.955484 | 0.604519 |
| H | 3.684138 | -4.800710 | -0.283834 |
| O | 2.631537 | -0.836608 | 1.607867 |
| O | 2.076560 | 0.570631 | -0.362621 |
| P | 1.424083 | 0.163613 | 1.105951 |
| O | 0.186074 | -0.635818 | 0.740229 |
| O | 1.336353 | 1.308547 | 2.040766 |
| H | -1.099248 | 0.327024 | 0.101520 |
| H | -2.165032 | -0.905909 | -5.541438 |
| C | -2.118533 | -0.598915 | -4.492797 |
| C | -1.986066 | 0.152328 | -1.793406 |
| C | -1.353630 | -1.332057 | -3.594925 |
| C | -2.799954 | 0.540083 | -4.058788 |
| C | -2.713894 | 0.911442 | -2.721513 |
| C | -1.258710 | -0.979278 | -2.238246 |
| H | -0.796802 | -2.216593 | -3.914201 |
| H | -3.372879 | 1.153175 | -4.758971 |
| H | -3.176283 | 1.844300 | -2.386964 |
| N | -1.952848 | 0.559230 | -0.438757 |
| C | -2.990233 | 1.110231 | 0.193347 |
| H | -3.878179 | 1.260371 | -0.422461 |
| C | -2.827447 | 2.087934 | 1.277843 |
| C | -2.583076 | 4.075767 | 3.233272 |
| C | -3.870782 | 3.001051 | 1.499994 |
| C | -1.657727 | 2.187389 | 2.040360 |
| C | -1.542376 | 3.173228 | 3.015890 |
| C | -3.747404 | 3.992419 | 2.467128 |
| H | -4.771553 | 2.954703 | 0.881554 |
| H | -0.802299 | 1.526776 | 1.890867 |
| H | -0.613372 | 3.231827 | 3.588915 |
| H | -4.555589 | 4.713717 | 2.611616 |
| H | -2.484035 | 4.858293 | 3.991110 |
| O | -0.538319 | -1.781562 | -1.458007 |
| H | -0.260894 | -1.395919 | -0.575934 |
| C | 1.782520 | -3.471945 | 1.148673 |
| C | -3.966639 | -0.510467 | 1.494159 |
| C | -4.149852 | -1.328702 | 0.388914 |
| O | -5.233488 | -1.371242 | -0.336261 |
| Si | -6.376240 | -0.761898 | -1.450984 |
| C | -5.942657 | -1.482368 | -3.117367 |
| C | -6.337241 | 1.109022 | -1.509171 |
| C | -8.005104 | -1.390294 | -0.792005 |
| O | -3.167699 | -2.132576 | 0.037263 |
| C | -3.334630 | -3.014621 | -1.061835 |
| H | -6.691313 | -1.176082 | -3.870898 |
| H | -5.925458 | -2.585805 | -3.088013 |
| H | -4.954573 | -1.125604 | -3.460293 |
| H | -7.183542 | 1.452636 | -2.132882 |
| H | -5.416187 | 1.495761 | -1.975667 |
| H | -6.453641 | 1.574995 | -0.516012 |
| H | -8.000438 | -2.491404 | -0.713407 |
| H | -8.838096 | -1.099409 | -1.456826 |
| H | -8.210696 | -0.980147 | 0.212319 |
| H | -3.533392 | -2.450348 | -1.986030 |
| H | -4.148110 | -3.727673 | -0.856088 |
| H | -2.377477 | -3.536577 | -1.158750 |
| C | 1.856763 | 3.301631 | -0.515074 |
| C | 1.382894 | 4.233965 | 0.416202 |
| C | 0.085337 | 4.729020 | 0.333839 |
| C | -0.744516 | 4.262814 | -0.680313 |
| C | -0.296738 | 3.357324 | -1.637782 |
| C | 1.008011 | 2.891337 | -1.554978 |
| H | 2.021984 | 4.529002 | 1.251754 |
| H | -0.305723 | 5.430653 | 1.071278 |
| N | -2.139748 | 4.709784 | -0.720167 |
| H | -0.965246 | 3.016233 | -2.428890 |
| H | 1.362577 | 2.166847 | -2.290599 |
| C | 0.923280 | -4.139969 | 0.264298 |
| C | -0.362557 | -4.497756 | 0.646058 |
| C | -0.793717 | -4.171444 | 1.925788 |
| C | 0.049153 | -3.553873 | 2.846014 |
| C | 1.338080 | -3.213736 | 2.454361 |
| H | 1.243654 | -4.320719 | -0.764276 |
| H | -1.039971 | -4.999127 | -0.044539 |
| N | -2.182176 | -4.462030 | 2.300061 |
| H | -0.317872 | -3.325268 | 3.847019 |
| H | 1.994394 | -2.702441 | 3.159588 |
| O | -2.448542 | 5.671288 | -0.054174 |
| O | -2.917602 | 4.082406 | -1.417228 |
| O | -2.906182 | -4.951885 | 1.457169 |
| O | -2.534928 | -4.190411 | 3.428283 |
| C | 5.582247 | 2.718209 | 0.131928 |
| C | 5.619439 | 1.294739 | 0.223206 |
| C | 6.770932 | 3.460608 | 0.372353 |
| C | 7.940600 | 2.830556 | 0.720224 |
| H | 6.733332 | 4.551032 | 0.287243 |
| H | 8.846172 | 3.413956 | 0.908576 |
| C | 6.839014 | 0.675592 | 0.613408 |
| H | 6.869149 | -0.409964 | 0.730606 |
| C | 7.967770 | 1.421952 | 0.854143 |
| H | 8.892627 | 0.923547 | 1.158039 |
| C | 5.130237 | -1.747262 | -0.933211 |
| C | 4.935531 | -3.160004 | -0.949351 |
| C | 6.079192 | -1.196191 | -1.840564 |
| C | 6.834024 | -2.003314 | -2.657855 |
| H | 6.204886 | -0.113624 | -1.892342 |
| H | 7.555945 | -1.552210 | -3.344559 |
| C | 5.742598 | -3.970597 | -1.794665 |
| C | 6.680258 | -3.409766 | -2.625498 |
| H | 5.590099 | -5.054262 | -1.781031 |
| H | 7.292868 | -4.041809 | -3.274424 |
| C | -2.822609 | -0.845161 | 2.421261 |
| H | -2.665480 | -0.026908 | 3.142954 |
| H | -3.047122 | -1.760395 | 3.000995 |
| H | -1.874862 | -1.014385 | 1.882796 |
| C | -5.183451 | 0.118721 | 2.122942 |
| H | -4.890686 | 0.959484 | 2.772590 |
| H | -5.904726 | 0.500984 | 1.383107 |
| H | -5.713116 | -0.617867 | 2.757392 |
| Charge: | 0 |
| Multiplicity: | 1 |