| Title: | Mannich_S_initial_TS350_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490073 |
| 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_TS350_0 | |||
| C | -2.621681 | -3.262053 | 0.247701 |
| H | -3.273925 | -5.057620 | 1.209491 |
| C | -3.564633 | -4.069722 | 0.838761 |
| C | -4.327609 | -1.523965 | -0.100315 |
| C | -3.033470 | -1.990278 | -0.250862 |
| C | -3.847414 | 0.894146 | -0.117374 |
| C | -4.640591 | -0.146529 | -0.570334 |
| C | -5.144057 | 2.522890 | -1.325662 |
| C | -4.084720 | 2.250118 | -0.492124 |
| H | -5.357728 | 3.558429 | -1.608167 |
| O | -2.790624 | 0.624928 | 0.698630 |
| O | -2.108160 | -1.200888 | -0.861806 |
| P | -1.401074 | 0.025756 | 0.012217 |
| O | -0.798221 | 0.977969 | -0.955792 |
| O | -0.629511 | -0.575386 | 1.161426 |
| H | 3.781404 | -1.616914 | -0.081503 |
| H | 2.356195 | -0.053536 | 5.243067 |
| C | 2.797163 | -0.238920 | 4.259664 |
| C | 3.912749 | -0.710462 | 1.751605 |
| C | 1.979654 | -0.653634 | 3.209453 |
| C | 4.165656 | -0.056013 | 4.062411 |
| C | 4.724223 | -0.303664 | 2.807562 |
| C | 2.525829 | -0.875386 | 1.943084 |
| H | 0.900561 | -0.771880 | 3.336784 |
| H | 4.807468 | 0.263591 | 4.887213 |
| H | 5.801773 | -0.186816 | 2.664477 |
| N | 4.391812 | -1.000165 | 0.454632 |
| C | 5.511748 | -0.550169 | -0.120730 |
| H | 6.251369 | -0.132723 | 0.565070 |
| C | 6.050421 | -1.242949 | -1.302566 |
| C | 7.166381 | -2.506579 | -3.538973 |
| C | 7.440507 | -1.299674 | -1.469129 |
| C | 5.223557 | -1.829668 | -2.269927 |
| C | 5.780708 | -2.453733 | -3.381008 |
| C | 7.996994 | -1.931436 | -2.577901 |
| H | 8.094078 | -0.846754 | -0.717118 |
| H | 4.137551 | -1.801327 | -2.167021 |
| H | 5.125924 | -2.908400 | -4.128979 |
| H | 9.083511 | -1.975316 | -2.691168 |
| H | 7.599491 | -3.001875 | -4.412466 |
| O | 1.808087 | -1.239829 | 0.878609 |
| H | 0.811010 | -1.048912 | 1.000774 |
| C | -3.162067 | 3.317149 | -0.034015 |
| C | 5.356568 | 1.522479 | -0.951307 |
| C | 3.963860 | 1.385337 | -1.014501 |
| O | 3.183780 | 1.639858 | -0.014179 |
| Si | 2.231267 | 3.030501 | 0.481942 |
| C | 1.272795 | 3.568499 | -1.024646 |
| C | 3.401039 | 4.392905 | 1.008365 |
| C | 1.241996 | 2.397910 | 1.910349 |
| O | 3.440803 | 0.812910 | -2.075189 |
| C | 2.082114 | 0.343641 | -2.050420 |
| H | 1.893089 | 3.499586 | -1.937407 |
| H | 0.980539 | 4.627386 | -0.918578 |
| H | 0.367350 | 2.946369 | -1.150056 |
| H | 2.784488 | 5.246362 | 1.349882 |
| H | 4.033591 | 4.751162 | 0.177876 |
| H | 4.051363 | 4.094443 | 1.847924 |
| H | 0.601645 | 1.546011 | 1.625601 |
| H | 1.910677 | 2.075943 | 2.727110 |
| H | 0.605308 | 3.214743 | 2.292066 |
| H | 1.868311 | -0.166621 | -1.100717 |
| H | 2.007801 | -0.351011 | -2.897955 |
| H | 1.371717 | 1.169608 | -2.183492 |
| C | -1.186750 | -3.636839 | 0.223409 |
| C | -0.576998 | -4.071348 | 1.408128 |
| C | 0.785132 | -4.339913 | 1.455928 |
| C | 1.535332 | -4.152537 | 0.302437 |
| C | 0.958244 | -3.753295 | -0.898869 |
| C | -0.406315 | -3.507011 | -0.935514 |
| H | -1.172380 | -4.145707 | 2.321438 |
| H | 1.277136 | -4.641065 | 2.381614 |
| N | 2.986422 | -4.292619 | 0.380238 |
| H | 1.582661 | -3.618868 | -1.782780 |
| H | -0.871036 | -3.176087 | -1.865482 |
| C | -2.755323 | 3.407157 | 1.305956 |
| C | -1.818362 | 4.351218 | 1.700992 |
| C | -1.289443 | 5.213490 | 0.744014 |
| C | -1.720059 | 5.193786 | -0.578532 |
| C | -2.652529 | 4.237808 | -0.959749 |
| H | -3.155379 | 2.708225 | 2.041673 |
| H | -1.479348 | 4.412994 | 2.735524 |
| N | -0.190049 | 6.106143 | 1.119354 |
| H | -1.289330 | 5.888185 | -1.300421 |
| H | -2.951434 | 4.167471 | -2.008503 |
| O | 3.649394 | -3.767015 | -0.500380 |
| O | 3.457480 | -4.902152 | 1.311036 |
| O | 0.221122 | 6.886102 | 0.285610 |
| O | 0.278269 | 5.988394 | 2.234929 |
| C | -4.905356 | -3.642822 | 1.017463 |
| C | -5.288058 | -2.340203 | 0.584446 |
| C | -5.857570 | -4.472604 | 1.671373 |
| C | -7.130518 | -4.023662 | 1.921291 |
| H | -5.550904 | -5.475353 | 1.984797 |
| H | -7.853766 | -4.667678 | 2.429283 |
| C | -6.604641 | -1.893405 | 0.890609 |
| C | -7.499292 | -2.711996 | 1.537360 |
| H | -6.903649 | -0.880966 | 0.613153 |
| H | -8.503987 | -2.343371 | 1.763021 |
| C | -5.693776 | 0.136762 | -1.500680 |
| C | -5.961538 | 1.490900 | -1.853702 |
| C | -6.466344 | -0.884465 | -2.122161 |
| C | -7.473652 | -0.573565 | -3.003722 |
| H | -6.245696 | -1.930252 | -1.898843 |
| H | -8.050574 | -1.376415 | -3.471460 |
| C | -7.020437 | 1.782503 | -2.757392 |
| C | -7.766483 | 0.775539 | -3.317776 |
| H | -7.222577 | 2.828519 | -3.007923 |
| H | -8.575105 | 1.010226 | -4.015599 |
| C | 6.130630 | 1.561137 | -2.246049 |
| H | 7.186887 | 1.291362 | -2.079934 |
| H | 5.719075 | 0.881081 | -3.005490 |
| H | 6.117881 | 2.587580 | -2.661591 |
| C | 5.960280 | 2.307792 | 0.186662 |
| H | 6.018728 | 3.387883 | -0.043794 |
| H | 5.392921 | 2.186852 | 1.122800 |
| H | 6.998128 | 1.970522 | 0.367133 |
| Charge: | 0 |
| Multiplicity: | 1 |