| Title: | Mannich_R_initial_TS313_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490386 |
| 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_TS313_0 | |||
| C | 2.781483 | -2.805168 | -0.254384 |
| H | 3.945813 | -4.539626 | -0.719807 |
| C | 3.935983 | -3.448932 | -0.630152 |
| C | 3.976211 | -0.648512 | -0.270133 |
| C | 2.819090 | -1.386987 | -0.126019 |
| C | 2.967635 | 1.626851 | -0.434659 |
| C | 3.932059 | 0.792405 | 0.108291 |
| C | 3.676623 | 3.471890 | 0.942006 |
| C | 2.800418 | 2.974028 | 0.005614 |
| H | 3.583644 | 4.512747 | 1.266488 |
| O | 2.141797 | 1.183514 | -1.421852 |
| O | 1.644321 | -0.734378 | 0.115566 |
| P | 0.999205 | 0.009596 | -1.221955 |
| O | -0.292858 | 0.620738 | -0.701885 |
| O | 0.985853 | -0.865578 | -2.413545 |
| H | -1.447773 | -0.566856 | 0.035070 |
| H | -2.137046 | 0.569696 | 5.754100 |
| C | -2.132582 | 0.242117 | 4.710775 |
| C | -2.114278 | -0.566488 | 2.018481 |
| C | -1.599375 | 1.068434 | 3.730018 |
| C | -2.642975 | -1.008065 | 4.358634 |
| C | -2.617378 | -1.403248 | 3.025778 |
| C | -1.567997 | 0.692078 | 2.377155 |
| H | -1.179846 | 2.046325 | 3.979048 |
| H | -3.043924 | -1.685072 | 5.116976 |
| H | -2.990188 | -2.396317 | 2.761639 |
| N | -2.147133 | -0.987086 | 0.666158 |
| C | -3.082195 | -1.806224 | 0.155435 |
| H | -3.739953 | -2.270756 | 0.892824 |
| C | -2.775219 | -2.648945 | -1.016787 |
| C | -2.204292 | -4.342771 | -3.173926 |
| C | -3.498073 | -3.837876 | -1.198866 |
| C | -1.765726 | -2.321018 | -1.928743 |
| C | -1.478931 | -3.164530 | -2.996779 |
| C | -3.213762 | -4.679914 | -2.270197 |
| H | -4.260168 | -4.128522 | -0.470969 |
| H | -1.174854 | -1.409695 | -1.837483 |
| H | -0.667599 | -2.884478 | -3.673317 |
| H | -3.769732 | -5.613991 | -2.384314 |
| H | -1.976051 | -5.008845 | -4.011236 |
| O | -1.064802 | 1.583706 | 1.521677 |
| H | -0.730366 | 1.217729 | 0.646939 |
| C | 1.668126 | 3.811801 | -0.464163 |
| C | -4.783706 | -0.718427 | -0.699323 |
| C | -4.717458 | 0.240692 | 0.313403 |
| O | -3.918272 | 1.255765 | 0.287890 |
| Si | -3.821786 | 2.834791 | -0.452597 |
| C | -3.269315 | 3.944682 | 0.931844 |
| C | -5.574827 | 3.201225 | -1.003793 |
| C | -2.626977 | 2.765909 | -1.873434 |
| O | -5.399892 | 0.034034 | 1.424784 |
| C | -5.251761 | 0.932415 | 2.515917 |
| H | -3.997062 | 3.950825 | 1.762169 |
| H | -3.154171 | 4.981553 | 0.567552 |
| H | -2.298317 | 3.586969 | 1.316074 |
| H | -5.924800 | 2.487518 | -1.770206 |
| H | -5.620997 | 4.213057 | -1.446178 |
| H | -6.284540 | 3.175595 | -0.157596 |
| H | -3.035944 | 2.202467 | -2.727685 |
| H | -1.671992 | 2.296698 | -1.573347 |
| H | -2.424979 | 3.790102 | -2.231396 |
| H | -5.650930 | 1.925984 | 2.252222 |
| H | -4.195415 | 1.020227 | 2.814060 |
| H | -5.841566 | 0.499327 | 3.333874 |
| C | 1.524028 | -3.529590 | 0.055937 |
| C | 1.048480 | -4.554869 | -0.771083 |
| C | -0.129235 | -5.231319 | -0.466545 |
| C | -0.841502 | -4.853085 | 0.665791 |
| C | -0.391352 | -3.846379 | 1.514699 |
| C | 0.792693 | -3.195817 | 1.208319 |
| H | 1.591274 | -4.804209 | -1.686347 |
| H | -0.517648 | -6.018837 | -1.112789 |
| N | -2.119201 | -5.502463 | 0.960289 |
| H | -0.962739 | -3.579813 | 2.403940 |
| H | 1.151193 | -2.406552 | 1.870836 |
| C | 1.345201 | 3.956622 | -1.822166 |
| C | 0.293315 | 4.773512 | -2.216268 |
| C | -0.439046 | 5.447976 | -1.241932 |
| C | -0.144195 | 5.328190 | 0.111066 |
| C | 0.903708 | 4.499432 | 0.490320 |
| H | 1.923821 | 3.421533 | -2.576531 |
| H | 0.030204 | 4.889788 | -3.268131 |
| N | -1.579105 | 6.276882 | -1.648113 |
| H | -0.742019 | 5.863365 | 0.848809 |
| H | 1.119530 | 4.360385 | 1.552238 |
| O | -2.380500 | -6.535971 | 0.387026 |
| O | -2.861882 | -4.952109 | 1.753488 |
| O | -1.887119 | 6.280592 | -2.821959 |
| O | -2.164134 | 6.900382 | -0.785553 |
| C | 5.129226 | -2.729384 | -0.909787 |
| C | 5.157163 | -1.315139 | -0.734555 |
| C | 6.299933 | -3.396601 | -1.363268 |
| C | 7.443111 | -2.694714 | -1.657896 |
| H | 6.270440 | -4.483881 | -1.484005 |
| H | 8.335268 | -3.218255 | -2.012569 |
| C | 6.350054 | -0.615370 | -1.064423 |
| H | 6.371996 | 0.472393 | -0.965713 |
| C | 7.461545 | -1.286657 | -1.515269 |
| H | 8.366035 | -0.727636 | -1.771077 |
| C | 4.786706 | 1.297713 | 1.147937 |
| C | 4.683846 | 2.666485 | 1.527115 |
| C | 5.717045 | 0.482584 | 1.854609 |
| C | 6.530736 | 1.011883 | 2.827562 |
| H | 5.780599 | -0.582330 | 1.627516 |
| H | 7.234242 | 0.361033 | 3.354467 |
| C | 5.549707 | 3.190904 | 2.526133 |
| C | 6.462356 | 2.385806 | 3.160113 |
| H | 5.464064 | 4.249582 | 2.789832 |
| H | 7.121497 | 2.795705 | 3.930339 |
| C | -5.931674 | -1.698998 | -0.654602 |
| H | -6.882126 | -1.203497 | -0.929011 |
| H | -5.766986 | -2.512790 | -1.378476 |
| H | -6.069411 | -2.140055 | 0.346042 |
| C | -4.279474 | -0.321653 | -2.065458 |
| H | -4.939769 | 0.427119 | -2.543013 |
| H | -3.260940 | 0.095093 | -2.022075 |
| H | -4.247405 | -1.200278 | -2.728643 |
| Charge: | 0 |
| Multiplicity: | 1 |