| Title: | Mannich_S_second_TS14 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490144 |
| 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_second_TS14 | |||
| C | 0.083935 | -3.085454 | 0.641271 |
| H | -0.523011 | -4.770473 | -0.536336 |
| C | 0.274539 | -4.055139 | -0.319066 |
| C | 2.394503 | -2.295755 | 0.256748 |
| C | 1.182575 | -2.211969 | 0.917092 |
| C | 3.286304 | -0.002155 | 0.609504 |
| C | 3.501975 | -1.367872 | 0.626867 |
| C | 5.604575 | 0.475776 | 1.045870 |
| C | 4.338236 | 0.943172 | 0.795489 |
| H | 6.427404 | 1.185062 | 1.178497 |
| O | 2.054967 | 0.492022 | 0.321449 |
| O | 1.022292 | -1.229820 | 1.853775 |
| P | 0.734210 | 0.296566 | 1.300143 |
| O | 0.699085 | 1.220408 | 2.455656 |
| O | -0.382863 | 0.247171 | 0.271971 |
| H | -1.648948 | -0.499858 | -0.551519 |
| H | -0.223128 | -3.936954 | -5.048561 |
| C | -0.657510 | -3.281593 | -4.288620 |
| C | -1.736811 | -1.600924 | -2.330426 |
| C | 0.150664 | -2.358987 | -3.637854 |
| C | -2.010674 | -3.384842 | -3.958937 |
| C | -2.535779 | -2.551158 | -2.976993 |
| C | -0.364257 | -1.507302 | -2.652119 |
| H | 1.216652 | -2.275120 | -3.863555 |
| H | -2.652452 | -4.119552 | -4.451557 |
| H | -3.586424 | -2.650884 | -2.688874 |
| N | -2.279783 | -0.762757 | -1.326930 |
| C | -3.510460 | -0.252460 | -1.325113 |
| H | -4.181570 | -0.635188 | -2.097399 |
| C | -4.155356 | 0.112881 | -0.048582 |
| C | -5.463716 | 0.672863 | 2.366066 |
| C | -5.554272 | 0.079008 | 0.028237 |
| C | -3.414743 | 0.443003 | 1.097754 |
| C | -4.070156 | 0.719787 | 2.293479 |
| C | -6.204906 | 0.349686 | 1.229859 |
| H | -6.140966 | -0.186577 | -0.856410 |
| H | -2.323277 | 0.486602 | 1.064137 |
| H | -3.479935 | 0.959392 | 3.182077 |
| H | -7.294761 | 0.289454 | 1.283558 |
| H | -5.970727 | 0.862177 | 3.315712 |
| O | 0.475789 | -0.624173 | -2.105421 |
| H | 0.169061 | -0.241669 | -1.243770 |
| C | 4.029960 | 2.391130 | 0.649579 |
| C | -3.449734 | 1.604577 | -2.581426 |
| C | -3.434080 | 2.461242 | -1.482054 |
| O | -2.372444 | 2.714686 | -0.789364 |
| Si | -1.045477 | 3.832733 | -0.617669 |
| C | -0.871560 | 4.034244 | 1.220337 |
| C | -1.609517 | 5.405548 | -1.466650 |
| C | 0.451111 | 3.133641 | -1.474024 |
| O | -4.586129 | 2.940573 | -1.046954 |
| C | -4.653287 | 3.637664 | 0.188109 |
| H | -1.855485 | 4.208007 | 1.690442 |
| H | -0.241086 | 4.917919 | 1.424173 |
| H | -0.407076 | 3.148210 | 1.691944 |
| H | -0.799291 | 6.155103 | -1.401463 |
| H | -2.505250 | 5.849233 | -0.998162 |
| H | -1.825370 | 5.235423 | -2.536875 |
| H | 0.326269 | 3.114397 | -2.570099 |
| H | 1.328948 | 3.763667 | -1.240916 |
| H | 0.677507 | 2.112680 | -1.129657 |
| H | -4.171703 | 3.063306 | 0.992902 |
| H | -5.723960 | 3.754480 | 0.401530 |
| H | -4.182637 | 4.630323 | 0.097690 |
| C | -1.235746 | -2.944655 | 1.317264 |
| C | -2.408728 | -3.236362 | 0.599852 |
| C | -3.665640 | -3.108261 | 1.176102 |
| C | -3.754502 | -2.676842 | 2.493556 |
| C | -2.617881 | -2.397917 | 3.244472 |
| C | -1.365614 | -2.536764 | 2.656361 |
| H | -2.340720 | -3.540444 | -0.446711 |
| H | -4.576090 | -3.314903 | 0.612644 |
| N | -5.081222 | -2.480820 | 3.091310 |
| H | -2.720882 | -2.067965 | 4.278702 |
| H | -0.477038 | -2.314338 | 3.246287 |
| C | 3.091539 | 3.005188 | 1.491362 |
| C | 2.716190 | 4.324935 | 1.282402 |
| C | 3.292896 | 5.031094 | 0.230992 |
| C | 4.268139 | 4.468824 | -0.585701 |
| C | 4.630025 | 3.141679 | -0.369769 |
| H | 2.604827 | 2.433108 | 2.284953 |
| H | 1.969672 | 4.799368 | 1.918785 |
| N | 2.811321 | 6.385259 | -0.065461 |
| H | 4.705071 | 5.057191 | -1.393777 |
| H | 5.359748 | 2.665993 | -1.030689 |
| O | -5.132459 | -2.000611 | 4.203749 |
| O | -6.048949 | -2.799922 | 2.433795 |
| O | 3.501624 | 7.092867 | -0.764154 |
| O | 1.732177 | 6.708679 | 0.393083 |
| C | 1.468834 | -4.145515 | -1.074273 |
| C | 2.531458 | -3.234957 | -0.818493 |
| C | 1.596930 | -5.098781 | -2.121329 |
| C | 2.716301 | -5.125657 | -2.914521 |
| H | 0.772042 | -5.795225 | -2.298660 |
| H | 2.802987 | -5.855934 | -3.723905 |
| C | 3.666912 | -3.270529 | -1.674967 |
| C | 3.754257 | -4.187871 | -2.694881 |
| H | 4.472086 | -2.548916 | -1.525783 |
| H | 4.633576 | -4.190721 | -3.345248 |
| C | 4.804504 | -1.848498 | 0.992208 |
| C | 5.863952 | -0.914302 | 1.183794 |
| C | 5.081679 | -3.229393 | 1.194506 |
| C | 6.342715 | -3.656896 | 1.535285 |
| H | 4.274051 | -3.956631 | 1.087592 |
| H | 6.528692 | -4.723101 | 1.692492 |
| C | 7.160170 | -1.387972 | 1.525322 |
| C | 7.400005 | -2.729581 | 1.693247 |
| H | 7.964876 | -0.659098 | 1.662512 |
| H | 8.399917 | -3.082259 | 1.960793 |
| C | -4.725429 | 1.485127 | -3.378798 |
| H | -4.699424 | 0.579158 | -4.009796 |
| H | -5.614853 | 1.438065 | -2.730116 |
| H | -4.860612 | 2.348371 | -4.057835 |
| C | -2.149629 | 1.400299 | -3.314772 |
| H | -1.876267 | 2.299889 | -3.899661 |
| H | -1.315587 | 1.183563 | -2.629601 |
| H | -2.229463 | 0.560408 | -4.023809 |
| Charge: | 0 |
| Multiplicity: | 1 |