GENERAL INFO
| Title: | Ru_KP_Me_DMFA_1cNMR |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/228172 |
| Program: | ADF 2019 |
| Author: | Novotny, Jan |
| Formula: | C12H14Cl4N2Ru |
| Calculation type: | Single point NMR (Phase gas) |
| Method(s): | DFT |
MOLECULAR INFO
| Charge: |
JOB | SCF Converged
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| Ru(1) | -22699.747 | 4271.552 | -18428.194 | |
| Cl(2) | -685.177 | 1146.829 | 461.653 | |
| Cl(3) | -617.875 | 1146.824 | 528.949 | |
| Cl(4) | -674.121 | 1146.831 | 472.710 | |
| Cl(5) | -624.901 | 1146.826 | 521.925 | |
| N(6) | -300.226 | 313.248 | 13.022 | |
| N(7) | -335.142 | 313.249 | -21.893 | |
| C(8) | -222.163 | 250.023 | 27.861 | |
| C(9) | -187.915 | 244.563 | 56.649 | |
| C(10) | -210.964 | 251.203 | 40.239 | |
| C(11) | -197.748 | 244.630 | 46.881 | |
| C(12) | -216.946 | 249.930 | 32.984 | |
| C(13) | -221.947 | 249.927 | 27.980 | |
| C(14) | -194.042 | 244.633 | 50.591 | |
| C(15) | -231.514 | 251.198 | 19.684 | |
| C(16) | -191.613 | 244.583 | 52.969 | |
| C(17) | -233.362 | 249.993 | 16.631 | |
| C(18) | -52.605 | 223.737 | 171.132 | |
| C(19) | -61.386 | 223.750 | 162.364 | |
| H(20) | -5.518 | 30.853 | 25.335 | |
| H(21) | -2.570 | 30.857 | 28.288 | |
| H(22) | -3.807 | 30.859 | 27.053 | |
| H(23) | -7.588 | 30.836 | 23.248 | |
| H(24) | -9.083 | 30.839 | 21.756 | |
| H(25) | -8.706 | 30.861 | 22.155 | |
| H(26) | -7.375 | 30.859 | 23.484 | |
| H(27) | -6.622 | 30.848 | 24.226 | |
| H(28) | 0.358 | 28.189 | 28.547 | |
| H(29) | 1.398 | 27.916 | 29.314 | |
| H(30) | -1.288 | 27.046 | 25.758 | |
| H(31) | 4.068 | 28.282 | 32.349 | |
| H(32) | 3.146 | 27.075 | 30.221 | |
| H(33) | 5.432 | 27.796 | 33.228 |
Report data
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