| Title: | Mannich_R_initial_TS262_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490367 |
| 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_TS262_0 | |||
| C | 2.969615 | 2.926618 | 0.479254 |
| H | 4.054514 | 4.347484 | 1.649988 |
| C | 4.051021 | 3.342808 | 1.216184 |
| C | 4.067729 | 0.758842 | 0.081086 |
| C | 3.003486 | 1.620484 | -0.082249 |
| C | 2.917748 | -1.417872 | -0.292386 |
| C | 3.999456 | -0.588562 | -0.548369 |
| C | 3.925335 | -3.229284 | -1.532255 |
| C | 2.879151 | -2.760547 | -0.774586 |
| H | 3.906703 | -4.261608 | -1.895346 |
| O | 1.891289 | -1.018740 | 0.504956 |
| O | 1.891502 | 1.174381 | -0.744453 |
| P | 0.892513 | 0.271309 | 0.208849 |
| O | -0.236455 | -0.192367 | -0.705424 |
| O | 0.556570 | 0.927939 | 1.491852 |
| H | -1.620892 | 0.132759 | 0.563541 |
| H | -4.164702 | 5.320118 | -0.365824 |
| C | -3.822559 | 4.321821 | -0.080916 |
| C | -2.911406 | 1.765629 | 0.620823 |
| C | -3.063401 | 3.575394 | -0.976206 |
| C | -4.097067 | 3.813161 | 1.188439 |
| C | -3.633524 | 2.546867 | 1.530378 |
| C | -2.579124 | 2.303399 | -0.643185 |
| H | -2.809741 | 3.971984 | -1.962178 |
| H | -4.652132 | 4.407637 | 1.918050 |
| H | -3.825379 | 2.157380 | 2.533305 |
| N | -2.514598 | 0.450120 | 0.952229 |
| C | -3.211153 | -0.391671 | 1.731860 |
| H | -4.041023 | 0.064045 | 2.278634 |
| C | -2.488641 | -1.459067 | 2.459061 |
| C | -1.149214 | -3.453128 | 3.903075 |
| C | -2.997574 | -1.914681 | 3.682792 |
| C | -1.295660 | -2.010125 | 1.973129 |
| C | -0.629927 | -2.996800 | 2.691291 |
| C | -2.333781 | -2.908111 | 4.399217 |
| H | -3.915747 | -1.477008 | 4.085565 |
| H | -0.880828 | -1.690370 | 1.015937 |
| H | 0.306034 | -3.400728 | 2.295833 |
| H | -2.739653 | -3.251505 | 5.354640 |
| H | -0.625275 | -4.229850 | 4.467034 |
| O | -1.881965 | 1.645602 | -1.578593 |
| H | -1.248919 | 0.949649 | -1.236105 |
| C | 1.731791 | -3.652001 | -0.458626 |
| C | -4.579587 | -1.610177 | 0.607678 |
| C | -4.963029 | -0.535553 | -0.203551 |
| O | -4.310318 | -0.170526 | -1.254527 |
| Si | -4.014551 | -0.607098 | -2.913444 |
| C | -2.363883 | -1.461478 | -3.054659 |
| C | -4.089213 | 1.006780 | -3.835943 |
| C | -5.445585 | -1.734838 | -3.354019 |
| O | -5.949835 | 0.242403 | 0.194625 |
| C | -6.259007 | 1.412926 | -0.553317 |
| H | -1.981872 | -1.347173 | -4.085496 |
| H | -2.441005 | -2.541129 | -2.842332 |
| H | -1.618909 | -1.018178 | -2.370894 |
| H | -5.040921 | 1.536410 | -3.657140 |
| H | -3.995106 | 0.830933 | -4.922911 |
| H | -3.256685 | 1.652598 | -3.510177 |
| H | -6.418294 | -1.229505 | -3.216437 |
| H | -5.446784 | -2.656460 | -2.746004 |
| H | -5.375998 | -2.037820 | -4.414634 |
| H | -6.665656 | 1.137222 | -1.540621 |
| H | -5.368169 | 2.047550 | -0.676214 |
| H | -7.023552 | 1.940878 | 0.030591 |
| C | 1.777342 | 3.790946 | 0.286345 |
| C | 1.085123 | 4.287036 | 1.397597 |
| C | -0.005986 | 5.133706 | 1.235604 |
| C | -0.401157 | 5.472562 | -0.053948 |
| C | 0.246034 | 4.969604 | -1.178953 |
| C | 1.333280 | 4.124309 | -1.000571 |
| H | 1.393417 | 3.980273 | 2.399574 |
| H | -0.557941 | 5.525406 | 2.090289 |
| N | -1.537161 | 6.382333 | -0.235043 |
| H | -0.102643 | 5.247350 | -2.173810 |
| H | 1.851088 | 3.719001 | -1.872743 |
| C | 1.936318 | -4.832737 | 0.268922 |
| C | 0.880694 | -5.698594 | 0.540100 |
| C | -0.383108 | -5.373248 | 0.060754 |
| C | -0.611472 | -4.219604 | -0.681741 |
| C | 0.445060 | -3.352610 | -0.927790 |
| H | 2.937588 | -5.066439 | 0.640778 |
| H | 1.021868 | -6.611102 | 1.120431 |
| N | -1.514956 | -6.261426 | 0.363205 |
| H | -1.614018 | -4.013487 | -1.053943 |
| H | 0.268465 | -2.424363 | -1.476557 |
| O | -2.055695 | 6.846789 | 0.757312 |
| O | -1.902788 | 6.613028 | -1.369987 |
| O | -1.288426 | -7.265646 | 1.000889 |
| O | -2.612062 | -5.934048 | -0.040792 |
| C | 5.161333 | 2.489030 | 1.453256 |
| C | 5.169003 | 1.173989 | 0.903908 |
| C | 6.251621 | 2.916134 | 2.259590 |
| C | 7.296227 | 2.070220 | 2.540090 |
| H | 6.236812 | 3.932839 | 2.664133 |
| H | 8.127200 | 2.407746 | 3.165742 |
| C | 6.251765 | 0.313414 | 1.237771 |
| H | 6.254389 | -0.712303 | 0.864359 |
| C | 7.285520 | 0.749758 | 2.031792 |
| H | 8.104072 | 0.067323 | 2.277604 |
| C | 5.030566 | -1.045761 | -1.436690 |
| C | 5.003684 | -2.388655 | -1.908085 |
| C | 6.079851 | -0.197984 | -1.892211 |
| C | 7.059834 | -0.670985 | -2.731447 |
| H | 6.097280 | 0.847027 | -1.576683 |
| H | 7.851350 | 0.002584 | -3.071942 |
| C | 6.037873 | -2.854509 | -2.765516 |
| C | 7.050147 | -2.018213 | -3.166064 |
| H | 6.005339 | -3.892729 | -3.110134 |
| H | 7.839045 | -2.383628 | -3.829334 |
| C | -5.576786 | -2.107493 | 1.627293 |
| H | -6.399299 | -2.660292 | 1.136234 |
| H | -5.087800 | -2.803348 | 2.327747 |
| H | -6.031266 | -1.285348 | 2.204286 |
| C | -3.679523 | -2.640436 | -0.025694 |
| H | -4.197035 | -3.220637 | -0.812608 |
| H | -2.790120 | -2.167095 | -0.471700 |
| H | -3.332566 | -3.368133 | 0.723409 |
| Charge: | 0 |
| Multiplicity: | 1 |