| Title: | Mannich_R_initial_TS21_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490251 |
| 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_TS21_0 | |||
| C | 2.477296 | 3.182569 | 0.452716 |
| H | 3.301031 | 4.706745 | 1.704564 |
| C | 3.455051 | 3.721269 | 1.254435 |
| C | 3.886521 | 1.197948 | 0.072458 |
| C | 2.723776 | 1.910673 | -0.136619 |
| C | 3.065345 | -1.103652 | -0.376590 |
| C | 4.037439 | -0.135701 | -0.571588 |
| C | 4.375389 | -2.763353 | -1.537841 |
| C | 3.234906 | -2.440898 | -0.842606 |
| H | 4.519508 | -3.789498 | -1.890048 |
| O | 1.946189 | -0.835604 | 0.350070 |
| O | 1.733762 | 1.344763 | -0.893331 |
| P | 0.789807 | 0.262087 | -0.092755 |
| O | -0.164060 | -0.337209 | -1.093836 |
| O | 0.229953 | 0.841470 | 1.167856 |
| H | -1.387649 | 0.352447 | 1.206456 |
| H | -4.947702 | 4.751016 | -0.169437 |
| C | -4.442202 | 3.827572 | 0.125685 |
| C | -3.103143 | 1.479770 | 0.851950 |
| C | -3.587239 | 3.201668 | -0.773480 |
| C | -4.625141 | 3.296837 | 1.404373 |
| C | -3.949789 | 2.132993 | 1.755140 |
| C | -2.889717 | 2.033655 | -0.428004 |
| H | -3.422769 | 3.617449 | -1.770224 |
| H | -5.272618 | 3.797064 | 2.128541 |
| H | -4.063907 | 1.718456 | 2.760744 |
| N | -2.431659 | 0.284454 | 1.219134 |
| C | -3.022981 | -0.736288 | 1.861335 |
| H | -3.976923 | -0.507141 | 2.350526 |
| C | -2.153148 | -1.703964 | 2.568147 |
| C | -0.534058 | -3.532224 | 3.941288 |
| C | -2.564687 | -2.231581 | 3.798976 |
| C | -0.922131 | -2.107437 | 2.032687 |
| C | -0.117505 | -3.012750 | 2.714956 |
| C | -1.758605 | -3.139550 | 4.482752 |
| H | -3.522290 | -1.922753 | 4.229014 |
| H | -0.600800 | -1.743919 | 1.056924 |
| H | 0.840224 | -3.307250 | 2.276966 |
| H | -2.088177 | -3.540603 | 5.445105 |
| H | 0.097599 | -4.245802 | 4.477822 |
| O | -2.102556 | 1.503641 | -1.366399 |
| H | -1.527353 | 0.739269 | -1.098607 |
| C | 2.203316 | -3.472916 | -0.557308 |
| C | -4.072604 | -2.104850 | 0.584282 |
| C | -4.686895 | -1.079009 | -0.141597 |
| O | -4.167606 | -0.549455 | -1.198827 |
| Si | -3.997963 | -0.855735 | -2.903899 |
| C | -2.305656 | -1.533456 | -3.278635 |
| C | -4.300146 | 0.803644 | -3.690922 |
| C | -5.356480 | -2.093747 | -3.275282 |
| O | -5.788461 | -0.533148 | 0.335712 |
| C | -6.354462 | 0.590909 | -0.327687 |
| H | -2.100741 | -1.402553 | -4.357312 |
| H | -2.231741 | -2.609889 | -3.049832 |
| H | -1.517268 | -1.003949 | -2.714181 |
| H | -4.297992 | 0.715989 | -4.792396 |
| H | -3.497001 | 1.498028 | -3.391763 |
| H | -5.268125 | 1.234949 | -3.382752 |
| H | -5.355214 | -2.351764 | -4.349821 |
| H | -6.356768 | -1.694514 | -3.029957 |
| H | -5.212327 | -3.032031 | -2.710080 |
| H | -6.765001 | 0.288845 | -1.305666 |
| H | -5.605834 | 1.386041 | -0.461940 |
| H | -7.165717 | 0.939370 | 0.324074 |
| C | 1.192966 | 3.892693 | 0.226780 |
| C | 0.465502 | 4.377618 | 1.322086 |
| C | -0.704806 | 5.104220 | 1.137321 |
| C | -1.147052 | 5.334812 | -0.160824 |
| C | -0.467503 | 4.836670 | -1.268366 |
| C | 0.700512 | 4.112550 | -1.067284 |
| H | 0.815484 | 4.162318 | 2.334504 |
| H | -1.281342 | 5.485837 | 1.980300 |
| N | -2.367282 | 6.121954 | -0.366896 |
| H | -0.853569 | 5.024934 | -2.270371 |
| H | 1.243261 | 3.717575 | -1.928168 |
| C | 0.906305 | -3.346842 | -1.073856 |
| C | -0.044425 | -4.329222 | -0.830332 |
| C | 0.298335 | -5.423803 | -0.043274 |
| C | 1.577851 | -5.581077 | 0.477672 |
| C | 2.528720 | -4.600666 | 0.209073 |
| H | 0.632189 | -2.462418 | -1.654307 |
| H | -1.049567 | -4.257268 | -1.243311 |
| N | -0.726673 | -6.433794 | 0.258181 |
| H | 1.810242 | -6.453959 | 1.088808 |
| H | 3.538416 | -4.699139 | 0.617026 |
| O | -2.902409 | 6.603125 | 0.608668 |
| O | -2.779643 | 6.241981 | -1.502840 |
| O | -1.854132 | -6.228712 | -0.142640 |
| O | -0.388751 | -7.408031 | 0.893330 |
| C | 4.658903 | 3.023289 | 1.535201 |
| C | 4.874915 | 1.735622 | 0.964772 |
| C | 5.637267 | 3.576176 | 2.406336 |
| C | 6.771797 | 2.873733 | 2.729524 |
| H | 5.462410 | 4.571786 | 2.825549 |
| H | 7.515628 | 3.306267 | 3.404407 |
| C | 6.045872 | 1.021822 | 1.344429 |
| H | 6.208665 | 0.014794 | 0.956374 |
| C | 6.967466 | 1.575903 | 2.200673 |
| H | 7.857517 | 1.005036 | 2.480080 |
| C | 5.170073 | -0.448742 | -1.395588 |
| C | 5.348223 | -1.782528 | -1.860923 |
| C | 6.121797 | 0.532795 | -1.791899 |
| C | 7.201799 | 0.197737 | -2.572732 |
| H | 5.982316 | 1.568822 | -1.476404 |
| H | 7.915562 | 0.971380 | -2.869566 |
| C | 6.482009 | -2.102556 | -2.657121 |
| C | 7.394666 | -1.137042 | -3.003105 |
| H | 6.608119 | -3.134431 | -2.999169 |
| H | 8.261002 | -1.391728 | -3.619874 |
| C | -4.927813 | -2.876799 | 1.562149 |
| H | -5.625680 | -3.547712 | 1.027604 |
| H | -4.294654 | -3.506820 | 2.207281 |
| H | -5.534219 | -2.214537 | 2.202120 |
| C | -3.000998 | -2.874434 | -0.142795 |
| H | -3.421354 | -3.473149 | -0.973839 |
| H | -2.229083 | -2.200548 | -0.552003 |
| H | -2.513922 | -3.587979 | 0.538209 |
| Charge: | 0 |
| Multiplicity: | 1 |