| Title: | Mannich_S_second_TS50 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490159 |
| 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_TS50 | |||
| C | -0.400452 | -3.011864 | 0.548529 |
| H | -1.189959 | -4.590355 | -0.670440 |
| C | -0.319683 | -3.971536 | -0.438329 |
| C | 1.992800 | -2.496710 | 0.192363 |
| C | 0.793058 | -2.282648 | 0.848394 |
| C | 3.198854 | -0.375242 | 0.677645 |
| C | 3.215829 | -1.756284 | 0.620138 |
| C | 5.551814 | -0.257660 | 1.159036 |
| C | 4.371001 | 0.401444 | 0.920894 |
| H | 6.466088 | 0.317173 | 1.336212 |
| O | 2.051759 | 0.297491 | 0.408427 |
| O | 0.750507 | -1.334548 | 1.828054 |
| P | 0.717473 | 0.253249 | 1.387400 |
| O | 0.842749 | 1.074024 | 2.611754 |
| O | -0.390235 | 0.482401 | 0.374570 |
| H | -1.637511 | -0.153276 | -0.499561 |
| H | -0.086737 | -3.426411 | -5.062837 |
| C | -0.547186 | -2.799713 | -4.294544 |
| C | -1.690311 | -1.200004 | -2.310278 |
| C | 0.214688 | -1.830641 | -3.656452 |
| C | -1.886008 | -2.986875 | -3.943194 |
| C | -2.442919 | -2.191843 | -2.947328 |
| C | -0.335976 | -1.012611 | -2.660675 |
| H | 1.266909 | -1.677187 | -3.906720 |
| H | -2.490133 | -3.756040 | -4.430873 |
| H | -3.485050 | -2.344544 | -2.650671 |
| N | -2.261127 | -0.393692 | -1.294537 |
| C | -3.492164 | 0.101464 | -1.301175 |
| H | -4.150288 | -0.278014 | -2.088193 |
| C | -4.153222 | 0.485067 | -0.038591 |
| C | -5.489754 | 1.130004 | 2.335608 |
| C | -5.543333 | 0.327723 | 0.060933 |
| C | -3.434161 | 0.964195 | 1.066970 |
| C | -4.105647 | 1.286126 | 2.242777 |
| C | -6.208675 | 0.643113 | 1.242994 |
| H | -6.108040 | -0.071119 | -0.787490 |
| H | -2.347621 | 1.082376 | 1.017255 |
| H | -3.534255 | 1.651312 | 3.100227 |
| H | -7.287219 | 0.486273 | 1.320364 |
| H | -6.006833 | 1.361478 | 3.270296 |
| O | 0.441758 | -0.058808 | -2.143706 |
| H | 0.136395 | 0.276884 | -1.264929 |
| C | 4.284158 | 1.884447 | 0.832836 |
| C | -3.523261 | 1.982155 | -2.507941 |
| C | -2.813531 | 2.719020 | -1.553943 |
| O | -1.521434 | 2.608216 | -1.504716 |
| Si | -0.336192 | 3.726857 | -0.834652 |
| C | -0.471381 | 3.887835 | 1.015712 |
| C | -0.738556 | 5.361585 | -1.663696 |
| C | 1.282569 | 3.058818 | -1.460784 |
| O | -3.272202 | 3.480732 | -0.571048 |
| C | -4.600320 | 3.925540 | -0.374537 |
| H | 0.156949 | 4.745379 | 1.321571 |
| H | -0.124204 | 2.994430 | 1.561791 |
| H | -1.509881 | 4.106409 | 1.315475 |
| H | 0.022371 | 6.111060 | -1.377879 |
| H | -1.723506 | 5.751302 | -1.353227 |
| H | -0.727785 | 5.271730 | -2.764559 |
| H | 1.200560 | 2.765502 | -2.521402 |
| H | 2.052759 | 3.846760 | -1.378446 |
| H | 1.636287 | 2.184232 | -0.891622 |
| H | -5.237566 | 3.107793 | -0.004252 |
| H | -5.015632 | 4.364898 | -1.294211 |
| H | -4.529981 | 4.702098 | 0.399644 |
| C | -1.694866 | -2.748046 | 1.238192 |
| C | -2.897573 | -2.938596 | 0.535029 |
| C | -4.133184 | -2.718622 | 1.127842 |
| C | -4.172814 | -2.284887 | 2.447592 |
| C | -3.007885 | -2.088668 | 3.180377 |
| C | -1.777519 | -2.327787 | 2.577724 |
| H | -2.866304 | -3.243621 | -0.512355 |
| H | -5.064146 | -2.863075 | 0.578918 |
| N | -5.473662 | -2.020384 | 3.072562 |
| H | -3.070441 | -1.752543 | 4.215873 |
| H | -0.868871 | -2.179043 | 3.159287 |
| C | 3.392500 | 2.600005 | 1.645626 |
| C | 3.221969 | 3.966722 | 1.470838 |
| C | 3.968079 | 4.619118 | 0.494365 |
| C | 4.905201 | 3.950105 | -0.285103 |
| C | 5.052227 | 2.576363 | -0.113078 |
| H | 2.782014 | 2.079688 | 2.387962 |
| H | 2.504406 | 4.522788 | 2.074820 |
| N | 3.713631 | 6.041954 | 0.236851 |
| H | 5.477698 | 4.497721 | -1.034988 |
| H | 5.745541 | 2.023560 | -0.752972 |
| O | -5.478425 | -1.526669 | 4.179769 |
| O | -6.470651 | -2.303939 | 2.441369 |
| O | 4.542093 | 6.660480 | -0.394171 |
| O | 2.673713 | 6.509281 | 0.657300 |
| C | 0.857319 | -4.179138 | -1.196578 |
| C | 2.019151 | -3.408164 | -0.913974 |
| C | 0.881054 | -5.118651 | -2.263624 |
| C | 1.995084 | -5.259334 | -3.051843 |
| H | -0.017618 | -5.711264 | -2.459058 |
| H | 2.002016 | -5.978102 | -3.876046 |
| C | 3.148146 | -3.555908 | -1.767406 |
| C | 3.133532 | -4.453021 | -2.808368 |
| H | 4.031939 | -2.938631 | -1.595487 |
| H | 4.010530 | -4.544489 | -3.455465 |
| C | 4.429461 | -2.438256 | 0.972749 |
| C | 5.607076 | -1.675853 | 1.225916 |
| C | 4.504139 | -3.852916 | 1.105484 |
| C | 5.685271 | -4.472824 | 1.437132 |
| H | 3.603771 | -4.451624 | 0.952976 |
| H | 5.714675 | -5.561208 | 1.540503 |
| C | 6.816389 | -2.346511 | 1.555952 |
| C | 6.860499 | -3.715414 | 1.655042 |
| H | 7.713603 | -1.747735 | 1.740608 |
| H | 7.795174 | -4.220280 | 1.914434 |
| C | -4.998657 | 2.142229 | -2.802798 |
| H | -5.335747 | 1.276694 | -3.401103 |
| H | -5.639629 | 2.181333 | -1.912046 |
| H | -5.202245 | 3.039122 | -3.417479 |
| C | -2.715445 | 1.521042 | -3.704786 |
| H | -2.722786 | 2.297062 | -4.494738 |
| H | -1.668716 | 1.316370 | -3.443039 |
| H | -3.149178 | 0.606314 | -4.144133 |
| Charge: | 0 |
| Multiplicity: | 1 |