| Title: | Mannich_R_second_TS59 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490475 |
| 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_second_TS59 | |||
| C | 3.089531 | 2.686025 | 0.057804 |
| H | 4.109384 | 4.108156 | 1.287183 |
| C | 4.070807 | 3.070444 | 0.942043 |
| C | 4.005151 | 0.403031 | 0.036511 |
| C | 3.081380 | 1.336437 | -0.404839 |
| C | 2.685443 | -1.649715 | -0.254597 |
| C | 3.893815 | -1.007050 | -0.429195 |
| C | 3.520582 | -3.715844 | -1.148749 |
| C | 2.481108 | -3.017333 | -0.587083 |
| H | 3.390768 | -4.771845 | -1.405222 |
| O | 1.610600 | -0.941295 | 0.200800 |
| O | 2.132260 | 0.983758 | -1.313731 |
| P | 0.866557 | -0.022837 | -0.963783 |
| O | 0.528758 | -0.793572 | -2.180255 |
| O | -0.203461 | 0.742180 | -0.202161 |
| H | -1.566633 | -0.255353 | 0.491189 |
| H | -0.904362 | -0.401697 | 6.294173 |
| C | -1.152243 | -0.494943 | 5.233172 |
| C | -1.791141 | -0.699584 | 2.511214 |
| C | -0.777821 | 0.505909 | 4.346092 |
| C | -1.825526 | -1.623070 | 4.761254 |
| C | -2.130319 | -1.719860 | 3.408682 |
| C | -1.076536 | 0.428979 | 2.978106 |
| H | -0.235990 | 1.392291 | 4.684856 |
| H | -2.107971 | -2.431533 | 5.440419 |
| H | -2.649739 | -2.610051 | 3.044316 |
| N | -2.166257 | -0.779096 | 1.146381 |
| C | -3.214446 | -1.462347 | 0.668680 |
| H | -3.664601 | -2.176610 | 1.361720 |
| C | -3.232473 | -1.890318 | -0.748009 |
| C | -3.254952 | -2.811226 | -3.393834 |
| C | -3.988550 | -3.018589 | -1.104139 |
| C | -2.494302 | -1.227655 | -1.734540 |
| C | -2.496566 | -1.694128 | -3.046554 |
| C | -4.003120 | -3.475020 | -2.418133 |
| H | -4.549830 | -3.561155 | -0.339272 |
| H | -1.883085 | -0.355875 | -1.498047 |
| H | -1.870610 | -1.185968 | -3.783289 |
| H | -4.579905 | -4.368297 | -2.672032 |
| H | -3.249560 | -3.179307 | -4.423967 |
| O | -0.707898 | 1.461739 | 2.208221 |
| H | -0.452154 | 1.211694 | 1.273869 |
| C | 1.156195 | -3.621484 | -0.300772 |
| C | -5.040046 | -0.347115 | 0.914057 |
| C | -4.637682 | 0.655706 | 0.018091 |
| O | -3.847898 | 1.584111 | 0.452692 |
| Si | -3.401920 | 3.113486 | -0.292138 |
| C | -2.254820 | 2.780244 | -1.714908 |
| C | -2.663696 | 4.014701 | 1.154327 |
| C | -4.995378 | 3.929740 | -0.845386 |
| O | -4.833265 | 0.748577 | -1.286118 |
| C | -5.770952 | 0.036584 | -2.074481 |
| H | -2.040878 | 3.722914 | -2.249642 |
| H | -2.723205 | 2.084535 | -2.432029 |
| H | -1.307330 | 2.335310 | -1.364107 |
| H | -2.398201 | 5.047123 | 0.868237 |
| H | -1.768942 | 3.491770 | 1.533693 |
| H | -3.399982 | 4.070309 | 1.975947 |
| H | -4.771840 | 4.966619 | -1.158400 |
| H | -5.732454 | 3.981463 | -0.024350 |
| H | -5.456531 | 3.411548 | -1.702717 |
| H | -6.769978 | 0.053545 | -1.612930 |
| H | -5.431694 | -0.995446 | -2.250000 |
| H | -5.802539 | 0.573232 | -3.032648 |
| C | 2.031051 | 3.639473 | -0.357474 |
| C | 1.387830 | 4.413143 | 0.618944 |
| C | 0.389127 | 5.315690 | 0.275295 |
| C | 0.019937 | 5.422340 | -1.060931 |
| C | 0.649717 | 4.681163 | -2.057959 |
| C | 1.655017 | 3.793480 | -1.701005 |
| H | 1.650279 | 4.279249 | 1.671216 |
| H | -0.120165 | 5.912003 | 1.032221 |
| N | -1.096006 | 6.301888 | -1.423577 |
| H | 0.338869 | 4.796281 | -3.096750 |
| H | 2.147130 | 3.199673 | -2.472441 |
| C | 0.390849 | -4.206030 | -1.316339 |
| C | -0.858232 | -4.751638 | -1.038011 |
| C | -1.339405 | -4.682914 | 0.265830 |
| C | -0.604226 | -4.103102 | 1.295734 |
| C | 0.644722 | -3.576958 | 1.004454 |
| H | 0.765033 | -4.196654 | -2.342558 |
| H | -1.473497 | -5.196504 | -1.820855 |
| N | -2.675306 | -5.196371 | 0.558799 |
| H | -1.004574 | -4.069415 | 2.308659 |
| H | 1.229359 | -3.110787 | 1.800462 |
| O | -1.592122 | 6.981566 | -0.547975 |
| O | -1.478757 | 6.286346 | -2.575632 |
| O | -3.177084 | -5.969057 | -0.226399 |
| O | -3.228456 | -4.793632 | 1.568366 |
| C | 5.028485 | 2.152568 | 1.440675 |
| C | 4.977980 | 0.793760 | 1.016490 |
| C | 6.007843 | 2.557608 | 2.389149 |
| C | 6.885425 | 1.649667 | 2.927013 |
| H | 6.040397 | 3.608688 | 2.692219 |
| H | 7.632049 | 1.969347 | 3.659242 |
| C | 5.880525 | -0.127852 | 1.619489 |
| H | 5.828520 | -1.183727 | 1.348590 |
| C | 6.807236 | 0.288913 | 2.544769 |
| H | 7.486866 | -0.440301 | 2.994796 |
| C | 4.961440 | -1.720979 | -1.067353 |
| C | 4.768568 | -3.089938 | -1.416873 |
| C | 6.197112 | -1.105082 | -1.409273 |
| C | 7.195993 | -1.817590 | -2.028826 |
| H | 6.344807 | -0.047028 | -1.182087 |
| H | 8.135671 | -1.321134 | -2.286982 |
| C | 5.825678 | -3.803277 | -2.045192 |
| C | 7.015974 | -3.185877 | -2.342192 |
| H | 5.669102 | -4.856380 | -2.298443 |
| H | 7.819711 | -3.743865 | -2.830607 |
| C | -6.143284 | -1.346045 | 0.640077 |
| H | -7.136419 | -0.899822 | 0.835538 |
| H | -6.147700 | -1.767426 | -0.371309 |
| H | -6.037853 | -2.194432 | 1.339431 |
| C | -4.958034 | 0.029462 | 2.382554 |
| H | -4.910968 | -0.875954 | 3.010024 |
| H | -4.082330 | 0.650670 | 2.611759 |
| H | -5.864355 | 0.590015 | 2.682223 |
| Charge: | 0 |
| Multiplicity: | 1 |