| Title: | Mannich_R_initial_TS358_0 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490401 |
| 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_initial_TS358_0 | |||
| C | 4.304194 | -0.766224 | -0.800775 |
| H | 6.257121 | -1.158230 | -1.572651 |
| C | 5.549685 | -0.390616 | -1.244138 |
| C | 3.767868 | 1.588813 | -0.321056 |
| C | 3.409461 | 0.255226 | -0.368171 |
| C | 1.542778 | 2.696110 | -0.074435 |
| C | 2.860162 | 2.572998 | 0.334746 |
| C | 1.182356 | 4.569458 | 1.398435 |
| C | 0.686835 | 3.724305 | 0.431699 |
| H | 0.542744 | 5.361230 | 1.800477 |
| O | 1.053552 | 1.873585 | -1.042787 |
| O | 2.177763 | -0.114963 | 0.079459 |
| P | 0.837987 | 0.252791 | -0.809422 |
| O | -0.283046 | 0.040478 | 0.208244 |
| O | 0.784640 | -0.404824 | -2.132131 |
| H | -1.083339 | -1.504286 | -0.053943 |
| H | 1.686502 | -5.870315 | 2.671727 |
| C | 1.047243 | -5.173976 | 2.122665 |
| C | -0.566121 | -3.373120 | 0.711985 |
| C | 1.053405 | -3.823211 | 2.448076 |
| C | 0.250653 | -5.634137 | 1.072469 |
| C | -0.527769 | -4.727803 | 0.363435 |
| C | 0.249946 | -2.899948 | 1.764913 |
| H | 1.678668 | -3.435630 | 3.255881 |
| H | 0.267602 | -6.686278 | 0.779457 |
| H | -1.115126 | -5.079562 | -0.489298 |
| N | -1.423472 | -2.475312 | 0.028914 |
| C | -2.646836 | -2.769298 | -0.434969 |
| H | -2.865049 | -3.837731 | -0.517960 |
| C | -3.234551 | -1.939178 | -1.516375 |
| C | -4.322650 | -0.472280 | -3.647641 |
| C | -4.136303 | -2.534852 | -2.409476 |
| C | -2.880897 | -0.596088 | -1.709624 |
| C | -3.416429 | 0.125481 | -2.772486 |
| C | -4.682953 | -1.806530 | -3.463451 |
| H | -4.399218 | -3.589941 | -2.291817 |
| H | -2.157705 | -0.112449 | -1.049121 |
| H | -3.110043 | 1.163867 | -2.924824 |
| H | -5.378712 | -2.290211 | -4.154539 |
| H | -4.739320 | 0.099790 | -4.481117 |
| O | 0.264163 | -1.630224 | 2.196727 |
| H | 0.080101 | -0.962843 | 1.486730 |
| C | -0.695752 | 3.922695 | -0.078744 |
| C | -4.066765 | -2.761001 | 1.134844 |
| C | -3.800314 | -1.433151 | 1.502812 |
| O | -4.397771 | -0.381555 | 1.031998 |
| Si | -5.941698 | 0.413416 | 0.981333 |
| C | -5.626040 | 2.083817 | 1.751941 |
| C | -7.132651 | -0.572207 | 2.038740 |
| C | -6.430607 | 0.508060 | -0.808355 |
| O | -2.752499 | -1.226751 | 2.258970 |
| C | -2.352586 | 0.095410 | 2.610265 |
| H | -5.470354 | 2.001107 | 2.842145 |
| H | -6.493624 | 2.745543 | 1.578911 |
| H | -4.743822 | 2.577034 | 1.312099 |
| H | -7.528062 | -1.461453 | 1.522106 |
| H | -7.991957 | 0.070544 | 2.304461 |
| H | -6.662595 | -0.898797 | 2.983893 |
| H | -6.420611 | -0.480717 | -1.298534 |
| H | -5.754126 | 1.174995 | -1.367058 |
| H | -7.448361 | 0.929939 | -0.894100 |
| H | -3.159961 | 0.601574 | 3.163921 |
| H | -2.080589 | 0.666266 | 1.712728 |
| H | -1.467466 | -0.038621 | 3.243024 |
| C | 3.918284 | -2.201578 | -0.715991 |
| C | 2.812634 | -2.700271 | -1.419689 |
| C | 2.483074 | -4.048420 | -1.345050 |
| C | 3.254599 | -4.889131 | -0.549855 |
| C | 4.349710 | -4.422258 | 0.168267 |
| C | 4.681604 | -3.075104 | 0.070984 |
| H | 2.197647 | -2.026080 | -2.022797 |
| H | 1.630364 | -4.452339 | -1.891024 |
| N | 2.898385 | -6.308821 | -0.458340 |
| H | 4.922023 | -5.110365 | 0.791410 |
| H | 5.536729 | -2.687171 | 0.631403 |
| C | -1.597398 | 2.852894 | -0.185362 |
| C | -2.901544 | 3.059349 | -0.612615 |
| C | -3.313657 | 4.350867 | -0.929787 |
| C | -2.444487 | 5.433392 | -0.844910 |
| C | -1.137756 | 5.209424 | -0.422225 |
| H | -1.267680 | 1.844265 | 0.072495 |
| H | -3.597652 | 2.224172 | -0.699759 |
| N | -4.700216 | 4.576847 | -1.356726 |
| H | -2.794302 | 6.430766 | -1.113675 |
| H | -0.441381 | 6.050603 | -0.371042 |
| O | 2.090871 | -6.741338 | -1.253300 |
| O | 3.425193 | -6.969085 | 0.412903 |
| O | -5.449277 | 3.619021 | -1.368603 |
| O | -5.022691 | 5.701526 | -1.665146 |
| C | 5.927635 | 0.975166 | -1.336426 |
| C | 5.026602 | 1.982852 | -0.887619 |
| C | 7.184892 | 1.354089 | -1.881564 |
| C | 7.532043 | 2.677238 | -2.001041 |
| H | 7.869251 | 0.568186 | -2.215582 |
| H | 8.499450 | 2.957804 | -2.426790 |
| C | 5.407457 | 3.344608 | -1.044909 |
| H | 4.714075 | 4.131664 | -0.741273 |
| C | 6.624817 | 3.681405 | -1.586824 |
| H | 6.891669 | 4.735396 | -1.705378 |
| C | 3.329654 | 3.390710 | 1.418802 |
| C | 2.483153 | 4.410554 | 1.937746 |
| C | 4.602913 | 3.205114 | 2.027726 |
| C | 5.018830 | 4.010670 | 3.060494 |
| H | 5.251337 | 2.400376 | 1.677253 |
| H | 5.998734 | 3.842074 | 3.515889 |
| C | 2.944917 | 5.237619 | 2.998533 |
| C | 4.189122 | 5.049346 | 3.546625 |
| H | 2.283534 | 6.022966 | 3.377439 |
| H | 4.535113 | 5.687069 | 4.364773 |
| C | -3.524130 | -3.851839 | 2.037256 |
| H | -4.214134 | -4.018599 | 2.886224 |
| H | -3.446720 | -4.806598 | 1.489511 |
| H | -2.532382 | -3.613025 | 2.444212 |
| C | -5.382107 | -3.105176 | 0.483817 |
| H | -6.159701 | -3.295154 | 1.246321 |
| H | -5.742990 | -2.327767 | -0.205086 |
| H | -5.278928 | -4.038745 | -0.096963 |
| Charge: | 0 |
| Multiplicity: | 1 |