| Title: | Mannich_S_second_TS67 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/490167 |
| 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_second_TS67 | |||
| C | 1.737147 | -3.238024 | 0.334649 |
| H | 2.074649 | -5.221742 | -0.385868 |
| C | 2.503390 | -4.225823 | -0.237680 |
| C | 3.622531 | -1.668470 | 0.144865 |
| C | 2.325977 | -1.955972 | 0.531152 |
| C | 3.401067 | 0.767271 | -0.187175 |
| C | 4.130086 | -0.282305 | 0.343396 |
| C | 4.974557 | 2.389145 | 0.625873 |
| C | 3.800838 | 2.128222 | -0.044498 |
| H | 5.321720 | 3.422187 | 0.724205 |
| O | 2.242459 | 0.497073 | -0.857649 |
| O | 1.558125 | -0.961318 | 1.070640 |
| P | 0.891376 | 0.118575 | 0.010024 |
| O | 0.370675 | 1.276655 | 0.784908 |
| O | 0.008101 | -0.657006 | -0.940068 |
| H | -1.653571 | -1.143354 | -0.770138 |
| H | -3.540603 | -3.535534 | -5.798145 |
| C | -3.347065 | -3.086108 | -4.819996 |
| C | -2.837259 | -1.903206 | -2.334977 |
| C | -2.240863 | -2.265341 | -4.648310 |
| C | -4.194868 | -3.351631 | -3.741618 |
| C | -3.925914 | -2.769446 | -2.509681 |
| C | -1.952988 | -1.664663 | -3.411975 |
| H | -1.555786 | -2.053072 | -5.472750 |
| H | -5.050895 | -4.021759 | -3.852988 |
| H | -4.552879 | -3.007710 | -1.645960 |
| N | -2.633802 | -1.293054 | -1.069424 |
| C | -3.621655 | -0.795497 | -0.320380 |
| H | -4.628005 | -1.051120 | -0.660087 |
| C | -3.479511 | -0.709190 | 1.148878 |
| C | -3.294316 | -0.685124 | 3.941777 |
| C | -4.562503 | -1.125668 | 1.935242 |
| C | -2.313269 | -0.257464 | 1.774096 |
| C | -2.223248 | -0.247116 | 3.162313 |
| C | -4.466045 | -1.125578 | 3.324788 |
| H | -5.474550 | -1.492019 | 1.455471 |
| H | -1.472639 | 0.126566 | 1.193678 |
| H | -1.300059 | 0.105979 | 3.629023 |
| H | -5.304251 | -1.488156 | 3.925264 |
| H | -3.215857 | -0.689298 | 5.032882 |
| O | -0.884071 | -0.864425 | -3.360606 |
| H | -0.500668 | -0.731992 | -2.449309 |
| C | 2.951980 | 3.234208 | -0.555878 |
| C | -3.893044 | 1.243605 | -1.073917 |
| C | -4.279679 | 1.802009 | 0.145315 |
| O | -3.471700 | 2.339853 | 1.001400 |
| Si | -2.511844 | 3.727334 | 1.416244 |
| C | -3.762047 | 5.018327 | 1.952698 |
| C | -1.518070 | 4.331378 | -0.035496 |
| C | -1.427430 | 3.142110 | 2.803139 |
| O | -5.537152 | 1.646979 | 0.534406 |
| C | -5.923211 | 2.043847 | 1.840720 |
| H | -3.242578 | 5.964405 | 2.190974 |
| H | -4.315057 | 4.704978 | 2.855455 |
| H | -4.491953 | 5.237554 | 1.152642 |
| H | -1.057507 | 5.294202 | 0.254128 |
| H | -2.122058 | 4.514082 | -0.940043 |
| H | -0.707524 | 3.620691 | -0.270598 |
| H | -0.698627 | 2.411411 | 2.406279 |
| H | -0.866668 | 3.998704 | 3.220350 |
| H | -2.011661 | 2.680359 | 3.617308 |
| H | -5.254075 | 1.609803 | 2.600137 |
| H | -6.942964 | 1.658809 | 1.975303 |
| H | -5.928917 | 3.142594 | 1.925368 |
| C | 0.314349 | -3.485428 | 0.684254 |
| C | -0.561348 | -3.965192 | -0.299303 |
| C | -1.900712 | -4.197969 | -0.010325 |
| C | -2.352105 | -3.964116 | 1.283533 |
| C | -1.504780 | -3.510415 | 2.289442 |
| C | -0.175046 | -3.254885 | 1.977712 |
| H | -0.194836 | -4.119405 | -1.317484 |
| H | -2.593545 | -4.538383 | -0.780921 |
| N | -3.770416 | -4.161557 | 1.588921 |
| H | -1.900351 | -3.334687 | 3.290526 |
| H | 0.495124 | -2.865614 | 2.747067 |
| C | 2.718172 | 4.352367 | 0.258351 |
| C | 1.925968 | 5.406286 | -0.178633 |
| C | 1.356845 | 5.331146 | -1.444719 |
| C | 1.573783 | 4.242146 | -2.282847 |
| C | 2.372275 | 3.197383 | -1.833521 |
| H | 3.139650 | 4.381265 | 1.266316 |
| H | 1.725712 | 6.270743 | 0.455108 |
| N | 0.460275 | 6.407327 | -1.886494 |
| H | 1.109488 | 4.218450 | -3.269331 |
| H | 2.539595 | 2.335110 | -2.480395 |
| O | -4.085130 | -4.325496 | 2.746260 |
| O | -4.556220 | -4.133378 | 0.660229 |
| O | -0.000435 | 6.335994 | -3.004543 |
| O | 0.221328 | 7.300085 | -1.098525 |
| C | 3.833246 | -3.983620 | -0.668610 |
| C | 4.396422 | -2.685110 | -0.506120 |
| C | 4.597468 | -5.004850 | -1.297479 |
| C | 5.858246 | -4.747965 | -1.775914 |
| H | 4.155211 | -6.000153 | -1.403855 |
| H | 6.435876 | -5.538825 | -2.262411 |
| C | 5.693407 | -2.443991 | -1.040729 |
| C | 6.403546 | -3.447211 | -1.655446 |
| H | 6.124560 | -1.443710 | -0.967737 |
| H | 7.396973 | -3.236279 | -2.061279 |
| C | 5.308778 | 0.005335 | 1.105806 |
| C | 5.746362 | 1.356423 | 1.216275 |
| C | 6.048672 | -0.999974 | 1.789612 |
| C | 7.180665 | -0.683727 | 2.501618 |
| H | 5.704531 | -2.035486 | 1.750710 |
| H | 7.731141 | -1.472796 | 3.021653 |
| C | 6.930080 | 1.650825 | 1.948040 |
| C | 7.637435 | 0.654588 | 2.573674 |
| H | 7.261466 | 2.691804 | 2.012674 |
| H | 8.543613 | 0.891833 | 3.137913 |
| C | -4.957659 | 0.972068 | -2.115616 |
| H | -4.615662 | 0.194435 | -2.819192 |
| H | -5.910194 | 0.647474 | -1.668917 |
| H | -5.157261 | 1.883732 | -2.710136 |
| C | -2.526611 | 1.576082 | -1.606194 |
| H | -1.758775 | 1.615893 | -0.818011 |
| H | -2.202830 | 0.818492 | -2.335469 |
| H | -2.532543 | 2.544424 | -2.139182 |
| Charge: | 0 |
| Multiplicity: | 1 |