| Title: | Mannich_R_second_TS15 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490453 |
| 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_TS15 | |||
| C | 2.678042 | 2.842941 | -0.084398 |
| H | 3.213705 | 4.199153 | 1.476903 |
| C | 3.406967 | 3.225701 | 1.016149 |
| C | 3.859519 | 0.680231 | -0.112186 |
| C | 2.967274 | 1.575023 | -0.674559 |
| C | 2.780317 | -1.429769 | -0.808547 |
| C | 3.948225 | -0.696796 | -0.673653 |
| C | 3.997098 | -3.433315 | -1.372284 |
| C | 2.792499 | -2.821378 | -1.128802 |
| H | 4.023696 | -4.502124 | -1.605920 |
| O | 1.574471 | -0.844291 | -0.559796 |
| O | 2.295573 | 1.206553 | -1.802142 |
| P | 0.948159 | 0.266905 | -1.634743 |
| O | 0.598081 | -0.321873 | -2.946679 |
| O | -0.060245 | 1.031085 | -0.804788 |
| H | -1.220589 | 1.377235 | 0.412769 |
| H | -6.435152 | 3.393026 | -1.347802 |
| C | -5.552747 | 2.957591 | -0.871626 |
| C | -3.259582 | 1.863971 | 0.333113 |
| C | -4.384745 | 2.799476 | -1.600206 |
| C | -5.584425 | 2.582018 | 0.473160 |
| C | -4.444392 | 2.050016 | 1.059711 |
| C | -3.222232 | 2.260163 | -1.025938 |
| H | -4.317410 | 3.109566 | -2.645732 |
| H | -6.487530 | 2.722197 | 1.072637 |
| H | -4.479292 | 1.787145 | 2.118956 |
| N | -2.099089 | 1.336771 | 0.950112 |
| C | -2.068889 | 0.640722 | 2.091871 |
| H | -3.003945 | 0.619698 | 2.653626 |
| C | -0.848394 | 0.626180 | 2.919885 |
| C | 1.406294 | 0.568487 | 4.584840 |
| C | -0.989277 | 0.485197 | 4.308207 |
| C | 0.438857 | 0.752140 | 2.374670 |
| C | 1.554748 | 0.716211 | 3.204800 |
| C | 0.130540 | 0.458493 | 5.136938 |
| H | -1.988363 | 0.412527 | 4.748561 |
| H | 0.577744 | 0.849569 | 1.295009 |
| H | 2.551561 | 0.796636 | 2.765377 |
| H | 0.003768 | 0.355380 | 6.218190 |
| H | 2.290060 | 0.542866 | 5.228433 |
| O | -2.161254 | 2.170675 | -1.829601 |
| H | -1.345001 | 1.734616 | -1.457216 |
| C | 1.499573 | -3.556950 | -1.113538 |
| C | -2.247209 | -1.586338 | 1.794363 |
| C | -2.904373 | -1.418978 | 0.571701 |
| O | -4.191076 | -1.304236 | 0.442177 |
| Si | -5.716597 | -2.108650 | 0.384527 |
| C | -6.133016 | -2.304009 | -1.423221 |
| C | -6.856516 | -0.905475 | 1.242294 |
| C | -5.611988 | -3.751834 | 1.262464 |
| O | -2.172125 | -1.197797 | -0.490574 |
| C | -2.768415 | -0.974101 | -1.764726 |
| H | -7.170899 | -2.666182 | -1.538294 |
| H | -5.463998 | -3.038473 | -1.903574 |
| H | -6.049011 | -1.341209 | -1.957174 |
| H | -7.897813 | -1.274628 | 1.225810 |
| H | -6.827621 | 0.077460 | 0.740574 |
| H | -6.565720 | -0.758530 | 2.297627 |
| H | -5.438286 | -3.640180 | 2.345452 |
| H | -4.824857 | -4.397443 | 0.836307 |
| H | -6.574450 | -4.280821 | 1.130868 |
| H | -3.493447 | -0.147740 | -1.714196 |
| H | -3.272926 | -1.893427 | -2.101626 |
| H | -1.932710 | -0.716177 | -2.429816 |
| C | 1.508324 | 3.631711 | -0.550158 |
| C | 0.530184 | 3.987191 | 0.390255 |
| C | -0.652867 | 4.599117 | -0.005494 |
| C | -0.844291 | 4.859282 | -1.357045 |
| C | 0.119579 | 4.552232 | -2.310280 |
| C | 1.297717 | 3.939620 | -1.900364 |
| H | 0.674433 | 3.723582 | 1.441905 |
| H | -1.439694 | 4.844283 | 0.708820 |
| N | -2.129656 | 5.423154 | -1.794333 |
| H | -0.076119 | 4.765800 | -3.361256 |
| H | 2.047725 | 3.663814 | -2.643709 |
| C | 0.486255 | -3.213675 | -2.017930 |
| C | -0.788900 | -3.738155 | -1.872330 |
| C | -1.039943 | -4.617916 | -0.824367 |
| C | -0.026858 | -5.064443 | 0.019803 |
| C | 1.247446 | -4.527305 | -0.134548 |
| H | 0.673537 | -2.462408 | -2.788935 |
| H | -1.594377 | -3.438719 | -2.541213 |
| N | -2.426020 | -4.980508 | -0.529583 |
| H | -0.255583 | -5.769599 | 0.819859 |
| H | 2.042444 | -4.813078 | 0.559615 |
| O | -2.943208 | 5.694661 | -0.937106 |
| O | -2.303126 | 5.578289 | -2.983422 |
| O | -3.302563 | -4.439130 | -1.180288 |
| O | -2.637308 | -5.760994 | 0.373327 |
| C | 4.361975 | 2.365072 | 1.616042 |
| C | 4.556951 | 1.055891 | 1.086467 |
| C | 5.046705 | 2.753105 | 2.800316 |
| C | 5.862924 | 1.871555 | 3.464837 |
| H | 4.893758 | 3.766206 | 3.184535 |
| H | 6.379346 | 2.177838 | 4.378801 |
| C | 5.384004 | 0.157258 | 1.818450 |
| H | 5.506714 | -0.867481 | 1.465136 |
| C | 6.017683 | 0.553895 | 2.972166 |
| H | 6.643658 | -0.158784 | 3.516565 |
| C | 5.190767 | -1.312236 | -1.038628 |
| C | 5.211786 | -2.696435 | -1.375149 |
| C | 6.410857 | -0.583451 | -1.101961 |
| C | 7.587455 | -1.202428 | -1.449876 |
| H | 6.402570 | 0.486118 | -0.879537 |
| H | 8.511986 | -0.620448 | -1.500315 |
| C | 6.446417 | -3.311717 | -1.719209 |
| C | 7.611235 | -2.585068 | -1.752679 |
| H | 6.449839 | -4.377159 | -1.969004 |
| H | 8.554231 | -3.067221 | -2.024848 |
| C | -0.826640 | -2.096266 | 1.762840 |
| H | -0.828474 | -3.193168 | 1.627760 |
| H | -0.231274 | -1.655198 | 0.948494 |
| H | -0.316870 | -1.890867 | 2.717928 |
| C | -3.058695 | -2.005622 | 2.993352 |
| H | -2.526927 | -1.732068 | 3.920997 |
| H | -4.057222 | -1.537245 | 3.018716 |
| H | -3.196171 | -3.103260 | 3.018924 |
| Charge: | 0 |
| Multiplicity: | 1 |