| Title: | Mannich_S_initial_TS384_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490088 |
| 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_initial_TS384_0 | |||
| C | -3.691612 | -3.006833 | -0.139873 |
| H | -4.642612 | -4.754326 | 0.644570 |
| C | -4.744843 | -3.688326 | 0.418166 |
| C | -5.004503 | -0.920010 | -0.101607 |
| C | -3.854288 | -1.617677 | -0.429626 |
| C | -3.959779 | 1.295511 | 0.151243 |
| C | -5.015837 | 0.550753 | -0.347906 |
| C | -4.801199 | 3.329934 | -0.820187 |
| C | -3.814664 | 2.690713 | -0.108635 |
| H | -4.717125 | 4.402515 | -1.021769 |
| O | -2.983929 | 0.676654 | 0.866778 |
| O | -2.808959 | -0.954663 | -0.994082 |
| P | -1.789050 | -0.111723 | 0.014794 |
| O | -0.982086 | 0.818234 | -0.811734 |
| O | -1.190585 | -1.065443 | 1.017967 |
| H | 3.451809 | -2.329065 | 0.873765 |
| H | 1.161367 | 1.932908 | 4.009942 |
| C | 1.748613 | 1.242921 | 3.398170 |
| C | 3.237432 | -0.517211 | 1.848252 |
| C | 1.096773 | 0.273113 | 2.644825 |
| C | 3.141348 | 1.347874 | 3.382383 |
| C | 3.882738 | 0.452541 | 2.617522 |
| C | 1.832279 | -0.615148 | 1.842085 |
| H | 0.008043 | 0.190760 | 2.638204 |
| H | 3.648176 | 2.114639 | 3.972364 |
| H | 4.974049 | 0.507761 | 2.631479 |
| N | 3.945938 | -1.450116 | 1.049446 |
| C | 5.121262 | -1.222117 | 0.486476 |
| H | 5.610778 | -0.292940 | 0.785017 |
| C | 6.004054 | -2.294302 | 0.015297 |
| C | 7.800870 | -4.264581 | -0.840969 |
| C | 7.387229 | -2.055009 | 0.030620 |
| C | 5.529887 | -3.536927 | -0.429209 |
| C | 6.427059 | -4.510201 | -0.858746 |
| C | 8.281111 | -3.034797 | -0.390282 |
| H | 7.765664 | -1.090115 | 0.380730 |
| H | 4.462218 | -3.762284 | -0.458421 |
| H | 6.042893 | -5.471303 | -1.210120 |
| H | 9.356121 | -2.837081 | -0.367314 |
| H | 8.499984 | -5.035537 | -1.177118 |
| O | 1.287984 | -1.536178 | 1.057964 |
| H | 0.271526 | -1.414251 | 1.009646 |
| C | -2.542505 | 3.355712 | 0.272843 |
| C | 4.758512 | -0.248148 | -1.654839 |
| C | 4.122165 | 0.820309 | -1.044202 |
| O | 4.762836 | 1.807422 | -0.457403 |
| Si | 5.329744 | 3.407694 | -0.746392 |
| C | 4.284662 | 4.172498 | -2.094315 |
| C | 7.117763 | 3.271586 | -1.292831 |
| C | 5.202489 | 4.241092 | 0.912404 |
| O | 2.811288 | 0.786348 | -0.956798 |
| C | 2.069638 | 1.810640 | -0.302510 |
| H | 3.303545 | 4.496550 | -1.708897 |
| H | 4.127131 | 3.467275 | -2.930461 |
| H | 4.793195 | 5.064789 | -2.502438 |
| H | 7.720649 | 2.696630 | -0.567783 |
| H | 7.559354 | 4.282694 | -1.365048 |
| H | 7.216283 | 2.791167 | -2.281305 |
| H | 5.677314 | 5.238313 | 0.875141 |
| H | 4.154697 | 4.385086 | 1.224733 |
| H | 5.720893 | 3.646641 | 1.685560 |
| H | 2.143057 | 2.747624 | -0.878519 |
| H | 2.441742 | 1.968926 | 0.722616 |
| H | 1.024418 | 1.462874 | -0.305374 |
| C | -2.333379 | -3.586856 | -0.302426 |
| C | -1.663749 | -4.068761 | 0.830047 |
| C | -0.302839 | -4.340265 | 0.790192 |
| C | 0.372827 | -4.155775 | -0.411785 |
| C | -0.282618 | -3.771354 | -1.579308 |
| C | -1.638842 | -3.485818 | -1.515484 |
| H | -2.196547 | -4.127276 | 1.782066 |
| H | 0.247421 | -4.628109 | 1.686146 |
| N | 1.824372 | -4.275856 | -0.437526 |
| H | 0.281104 | -3.646640 | -2.504114 |
| H | -2.152241 | -3.113431 | -2.403730 |
| C | -2.014118 | 3.252948 | 1.568249 |
| C | -0.745419 | 3.735260 | 1.857358 |
| C | -0.008142 | 4.334840 | 0.838896 |
| C | -0.523760 | 4.497900 | -0.443219 |
| C | -1.792104 | 4.003801 | -0.716556 |
| H | -2.589945 | 2.753292 | 2.348814 |
| H | -0.313497 | 3.636666 | 2.853144 |
| N | 1.363416 | 4.763410 | 1.111474 |
| H | 0.080172 | 4.970146 | -1.218318 |
| H | -2.184205 | 4.061304 | -1.734683 |
| O | 2.381657 | -4.282433 | -1.516795 |
| O | 2.417231 | -4.338745 | 0.625485 |
| O | 1.989682 | 5.278752 | 0.204006 |
| O | 1.816366 | 4.566939 | 2.219924 |
| C | -5.955517 | -3.027689 | 0.758364 |
| C | -6.076866 | -1.623111 | 0.540807 |
| C | -7.025846 | -3.734603 | 1.372361 |
| C | -8.159060 | -3.080244 | 1.788181 |
| H | -6.923262 | -4.814209 | 1.520044 |
| H | -8.973657 | -3.634054 | 2.263266 |
| C | -7.248976 | -0.970769 | 1.016970 |
| C | -8.261268 | -1.678721 | 1.619542 |
| H | -7.338488 | 0.111687 | 0.905963 |
| H | -9.150711 | -1.152609 | 1.977857 |
| C | -6.005746 | 1.210686 | -1.148122 |
| C | -5.914054 | 2.620613 | -1.343913 |
| C | -7.061044 | 0.511549 | -1.799210 |
| C | -7.998713 | 1.179598 | -2.549697 |
| H | -7.118220 | -0.574623 | -1.704542 |
| H | -8.798481 | 0.618233 | -3.041139 |
| C | -6.907773 | 3.285476 | -2.114170 |
| C | -7.933736 | 2.585703 | -2.699475 |
| H | -6.831388 | 4.369619 | -2.243370 |
| H | -8.689503 | 3.107067 | -3.293583 |
| C | 3.887574 | -1.294804 | -2.296890 |
| H | 4.479367 | -2.186245 | -2.562460 |
| H | 3.070274 | -1.604018 | -1.623311 |
| H | 3.409364 | -0.921287 | -3.222284 |
| C | 6.165272 | -0.072242 | -2.161519 |
| H | 6.180704 | 0.496601 | -3.112245 |
| H | 6.806882 | 0.466736 | -1.444984 |
| H | 6.631643 | -1.050466 | -2.363094 |
| Charge: | 0 |
| Multiplicity: | 1 |