| Title: | Mannich_R_initial_TS99_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490288 |
| 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_TS99_0 | |||
| C | 2.973585 | 2.922291 | 0.483404 |
| H | 4.061017 | 4.341046 | 1.654342 |
| C | 4.055840 | 3.336539 | 1.220152 |
| C | 4.068422 | 0.753226 | 0.083522 |
| C | 3.005237 | 1.616331 | -0.078553 |
| C | 2.915755 | -1.421758 | -0.291405 |
| C | 3.998100 | -0.593317 | -0.547456 |
| C | 3.919455 | -3.232288 | -1.535633 |
| C | 2.874888 | -2.763568 | -0.775687 |
| H | 3.899048 | -4.263993 | -1.900399 |
| O | 1.890666 | -1.022192 | 0.507547 |
| O | 1.892278 | 1.171914 | -0.740218 |
| P | 0.893066 | 0.269101 | 0.213037 |
| O | -0.236744 | -0.192438 | -0.701455 |
| O | 0.558060 | 0.924669 | 1.496734 |
| H | -1.621523 | 0.132926 | 0.563527 |
| H | -4.157001 | 5.324826 | -0.364730 |
| C | -3.815763 | 4.326214 | -0.079955 |
| C | -2.908766 | 1.768422 | 0.621250 |
| C | -3.056723 | 3.579290 | -0.974976 |
| C | -4.091858 | 3.817377 | 1.188976 |
| C | -3.630295 | 2.550295 | 1.530720 |
| C | -2.574827 | 2.306303 | -0.642293 |
| H | -2.801872 | 3.975946 | -1.960614 |
| H | -4.646759 | 4.412246 | 1.918403 |
| H | -3.823175 | 2.160871 | 2.533459 |
| N | -2.514673 | 0.452036 | 0.952252 |
| C | -3.213793 | -0.388829 | 1.730580 |
| H | -4.043670 | 0.068400 | 2.276141 |
| C | -2.494262 | -1.457500 | 2.458893 |
| C | -1.161215 | -3.453781 | 3.905737 |
| C | -3.007131 | -1.913182 | 3.680985 |
| C | -1.300422 | -2.009533 | 1.976047 |
| C | -0.637854 | -2.997231 | 2.695754 |
| C | -2.346623 | -2.907798 | 4.398754 |
| H | -3.925913 | -1.474608 | 4.081375 |
| H | -0.882139 | -1.689473 | 1.020450 |
| H | 0.299180 | -3.401505 | 2.303288 |
| H | -2.755583 | -3.251231 | 5.352849 |
| H | -0.639674 | -4.231328 | 4.470782 |
| O | -1.878563 | 1.647421 | -1.577717 |
| H | -1.245684 | 0.951534 | -1.234796 |
| C | 1.726657 | -3.653904 | -0.459558 |
| C | -4.582514 | -1.605017 | 0.604118 |
| C | -4.963447 | -0.529636 | -0.207297 |
| O | -4.309187 | -0.164849 | -1.257334 |
| Si | -4.010122 | -0.599959 | -2.915869 |
| C | -2.358978 | -1.453783 | -3.054243 |
| C | -4.083323 | 1.014602 | -3.837423 |
| C | -5.440097 | -1.727869 | -3.359532 |
| O | -5.950069 | 0.249177 | 0.189734 |
| C | -6.255004 | 1.421551 | -0.557094 |
| H | -2.436285 | -2.533663 | -2.843144 |
| H | -1.616000 | -1.010758 | -2.368111 |
| H | -1.974423 | -1.338329 | -4.084000 |
| H | -3.251280 | 1.660218 | -3.509926 |
| H | -5.035332 | 1.544119 | -3.659878 |
| H | -3.987452 | 0.839458 | -4.924356 |
| H | -5.368760 | -2.030478 | -4.420134 |
| H | -6.413160 | -1.222879 | -3.223247 |
| H | -5.441896 | -2.649684 | -2.751771 |
| H | -6.660410 | 1.148257 | -1.545577 |
| H | -5.362233 | 2.054027 | -0.677358 |
| H | -7.019368 | 1.950536 | 0.026127 |
| C | 1.782881 | 3.788630 | 0.289764 |
| C | 1.089011 | 4.284463 | 1.400062 |
| C | -0.000676 | 5.132696 | 1.236528 |
| C | -0.392757 | 5.473311 | -0.053537 |
| C | 0.256279 | 4.970794 | -1.177657 |
| C | 1.342064 | 4.124010 | -0.997736 |
| H | 1.394838 | 3.976307 | 2.402355 |
| H | -0.554045 | 5.524269 | 2.090357 |
| N | -1.527289 | 6.384694 | -0.235985 |
| H | -0.089599 | 5.249917 | -2.173073 |
| H | 1.861358 | 3.719070 | -1.869194 |
| C | 0.440409 | -3.353480 | -0.929329 |
| C | -0.617145 | -4.219194 | -0.683112 |
| C | -0.390308 | -5.372588 | 0.060257 |
| C | 0.873022 | -5.698879 | 0.540259 |
| C | 1.929685 | -4.834338 | 0.268847 |
| H | 0.265023 | -2.425580 | -1.479009 |
| H | -1.619264 | -4.011973 | -1.055865 |
| N | -1.523216 | -6.259380 | 0.362921 |
| H | 1.013093 | -6.611112 | 1.121280 |
| H | 2.930583 | -5.068914 | 0.641148 |
| O | -2.045882 | 6.850350 | 0.755776 |
| O | -1.891855 | 6.615291 | -1.371283 |
| O | -2.619914 | -5.930873 | -0.041260 |
| O | -1.297889 | -7.263653 | 1.000955 |
| C | 5.165060 | 2.481022 | 1.456208 |
| C | 5.170784 | 1.166419 | 0.905784 |
| C | 6.256429 | 2.906065 | 2.262156 |
| C | 7.300263 | 2.058670 | 2.541077 |
| H | 6.243144 | 3.922418 | 2.667638 |
| H | 8.132086 | 2.394643 | 3.166441 |
| C | 6.252837 | 0.304299 | 1.237856 |
| H | 6.253888 | -0.721095 | 0.863528 |
| C | 7.287705 | 0.738735 | 2.031469 |
| H | 8.105720 | 0.055165 | 2.275902 |
| C | 5.027567 | -1.050320 | -1.437763 |
| C | 4.998357 | -2.392322 | -1.911515 |
| C | 6.077473 | -0.203118 | -1.893020 |
| C | 7.055676 | -0.675819 | -2.734462 |
| H | 6.096948 | 0.841193 | -1.575282 |
| H | 7.847669 | -0.002680 | -3.074704 |
| C | 6.030780 | -2.857924 | -2.771243 |
| C | 7.043590 | -2.022192 | -3.171649 |
| H | 5.996429 | -3.895465 | -3.117734 |
| H | 7.831091 | -2.387401 | -3.836699 |
| C | -5.582351 | -2.101148 | 1.621800 |
| H | -6.405903 | -2.650713 | 1.128853 |
| H | -5.096386 | -2.799564 | 2.321751 |
| H | -6.035201 | -1.278708 | 2.199661 |
| C | -3.682667 | -2.636498 | -0.027536 |
| H | -4.200117 | -3.217922 | -0.813629 |
| H | -2.792828 | -2.164322 | -0.473916 |
| H | -3.336149 | -3.362835 | 0.723155 |
| Charge: | 0 |
| Multiplicity: | 1 |