| Title: | Mannich_S_initial_TS182_1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490010 |
| 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_TS182_1 | |||
| C | 0.972481 | 3.549837 | -0.053681 |
| H | 1.101082 | 5.532139 | 0.735213 |
| C | 1.656764 | 4.636522 | 0.440999 |
| C | 3.097564 | 2.335236 | -0.292723 |
| C | 1.728271 | 2.411232 | -0.456426 |
| C | 3.370700 | -0.106798 | 0.006449 |
| C | 3.793856 | 1.058780 | -0.612579 |
| C | 5.251242 | -1.330356 | -0.863492 |
| C | 4.124489 | -1.316346 | -0.072550 |
| H | 5.842079 | -2.248641 | -0.935719 |
| O | 2.234323 | -0.089956 | 0.768739 |
| O | 1.076104 | 1.329491 | -0.980320 |
| P | 0.770322 | 0.056355 | 0.022472 |
| O | 0.470894 | -1.127373 | -0.838588 |
| O | -0.213221 | 0.524467 | 1.065150 |
| H | -2.006195 | 0.627349 | 0.706789 |
| H | -4.778685 | 1.803271 | 5.749533 |
| C | -4.414503 | 1.537618 | 4.753111 |
| C | -3.453247 | 0.844517 | 2.215967 |
| C | -3.135299 | 1.019883 | 4.604417 |
| C | -5.224383 | 1.730833 | 3.631692 |
| C | -4.734621 | 1.389361 | 2.378680 |
| C | -2.622250 | 0.666624 | 3.345641 |
| H | -2.480796 | 0.862603 | 5.465152 |
| H | -6.223236 | 2.163204 | 3.724731 |
| H | -5.359399 | 1.558068 | 1.497599 |
| N | -3.009748 | 0.491300 | 0.911990 |
| C | -3.797567 | -0.092519 | 0.003238 |
| H | -4.853939 | -0.131356 | 0.277070 |
| C | -3.556646 | 0.083461 | -1.443430 |
| C | -3.214367 | 0.591640 | -4.174931 |
| C | -4.664028 | 0.353623 | -2.258133 |
| C | -2.282204 | 0.036597 | -2.015321 |
| C | -2.112180 | 0.296864 | -3.371574 |
| C | -4.493617 | 0.610831 | -3.616184 |
| H | -5.663506 | 0.401361 | -1.818729 |
| H | -1.409290 | -0.239778 | -1.421501 |
| H | -1.105116 | 0.263937 | -3.795532 |
| H | -5.363171 | 0.844548 | -4.236651 |
| H | -3.078126 | 0.804586 | -5.239275 |
| O | -1.399027 | 0.132129 | 3.320562 |
| H | -0.905879 | 0.232941 | 2.459691 |
| C | 3.766521 | -2.522842 | 0.722065 |
| C | -3.634948 | -2.239004 | 0.455421 |
| C | -3.853249 | -2.660802 | -0.855039 |
| O | -2.924483 | -2.864364 | -1.735573 |
| Si | -1.671056 | -3.922961 | -2.295431 |
| C | -0.611729 | -2.866330 | -3.391315 |
| C | -2.566687 | -5.276034 | -3.235192 |
| C | -0.727352 | -4.631949 | -0.854053 |
| O | -5.104232 | -2.719196 | -1.292921 |
| C | -5.361078 | -2.994908 | -2.660076 |
| H | 0.165709 | -3.489459 | -3.870267 |
| H | -0.110476 | -2.092692 | -2.781344 |
| H | -1.204880 | -2.382321 | -4.185935 |
| H | -3.276438 | -5.824070 | -2.589752 |
| H | -1.835262 | -6.010751 | -3.618821 |
| H | -3.119850 | -4.874178 | -4.102053 |
| H | 0.017127 | -5.356003 | -1.233565 |
| H | -0.185921 | -3.829058 | -0.330609 |
| H | -1.374273 | -5.159798 | -0.132730 |
| H | -5.125561 | -4.045810 | -2.894348 |
| H | -4.783970 | -2.323819 | -3.315233 |
| H | -6.436636 | -2.820269 | -2.798017 |
| C | -0.512707 | 3.552938 | -0.070847 |
| C | -1.194421 | 3.915630 | 1.101400 |
| C | -2.580768 | 3.973256 | 1.136344 |
| C | -3.286206 | 3.637704 | -0.014600 |
| C | -2.645346 | 3.252893 | -1.188247 |
| C | -1.254961 | 3.217991 | -1.211049 |
| H | -0.624179 | 4.131086 | 2.008223 |
| H | -3.119806 | 4.243701 | 2.045170 |
| N | -4.748721 | 3.651524 | 0.037682 |
| H | -3.231936 | 2.982494 | -2.068029 |
| H | -0.740010 | 2.919955 | -2.126332 |
| C | 2.499665 | -3.117712 | 0.636564 |
| C | 2.210512 | -4.267743 | 1.361959 |
| C | 3.194390 | -4.821342 | 2.174783 |
| C | 4.459243 | -4.254759 | 2.283739 |
| C | 4.736169 | -3.104251 | 1.552679 |
| H | 1.738596 | -2.670911 | -0.009266 |
| H | 1.232504 | -4.746883 | 1.303817 |
| N | 2.888052 | -6.042253 | 2.937676 |
| H | 5.203322 | -4.711739 | 2.937025 |
| H | 5.720850 | -2.636788 | 1.639081 |
| O | -5.351109 | 3.005249 | -0.799275 |
| O | -5.278243 | 4.284675 | 0.923318 |
| O | 3.760927 | -6.497414 | 3.644501 |
| O | 1.781702 | -6.521692 | 2.810560 |
| C | 3.063465 | 4.622429 | 0.616089 |
| C | 3.796140 | 3.445332 | 0.289984 |
| C | 3.743529 | 5.744388 | 1.165302 |
| C | 5.092038 | 5.696399 | 1.416114 |
| H | 3.166670 | 6.644954 | 1.397116 |
| H | 5.605869 | 6.562174 | 1.842916 |
| C | 5.186085 | 3.416262 | 0.596722 |
| C | 5.814418 | 4.510732 | 1.140699 |
| H | 5.759471 | 2.508057 | 0.404654 |
| H | 6.882801 | 4.461849 | 1.369240 |
| C | 4.908943 | 1.006710 | -1.510480 |
| C | 5.647358 | -0.203733 | -1.627950 |
| C | 5.294543 | 2.114799 | -2.315764 |
| C | 6.368929 | 2.027959 | -3.167983 |
| H | 4.718298 | 3.041018 | -2.258196 |
| H | 6.643686 | 2.889367 | -3.783276 |
| C | 6.761573 | -0.260583 | -2.509910 |
| C | 7.119616 | 0.830836 | -3.261987 |
| H | 7.324986 | -1.195791 | -2.584398 |
| H | 7.975379 | 0.776321 | -3.940634 |
| C | -4.766759 | -2.363288 | 1.453157 |
| H | -4.628896 | -1.647107 | 2.280255 |
| H | -5.753374 | -2.188068 | 0.997317 |
| H | -4.776345 | -3.375956 | 1.899012 |
| C | -2.247511 | -2.333226 | 1.026621 |
| H | -2.043922 | -3.350224 | 1.409568 |
| H | -1.463250 | -2.066818 | 0.300335 |
| H | -2.140700 | -1.649992 | 1.883761 |
| Charge: | 0 |
| Multiplicity: | 1 |