GENERAL INFO
| Title: | Ru_KP_Me_VAC_1cNMR |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/228171 |
| 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) | -17881.281 | 4271.190 | -13610.090 | |
| Cl(2) | -623.331 | 1146.409 | 523.079 | |
| Cl(3) | -555.104 | 1146.403 | 591.299 | |
| Cl(4) | -637.012 | 1146.409 | 509.397 | |
| Cl(5) | -612.170 | 1146.404 | 534.234 | |
| N(6) | -291.232 | 312.517 | 21.285 | |
| N(7) | -392.375 | 312.520 | -79.855 | |
| C(8) | -227.146 | 250.535 | 23.389 | |
| C(9) | -184.639 | 244.091 | 59.452 | |
| C(10) | -210.706 | 252.284 | 41.578 | |
| C(11) | -186.316 | 244.215 | 57.898 | |
| C(12) | -228.789 | 250.441 | 21.652 | |
| C(13) | -227.434 | 250.438 | 23.004 | |
| C(14) | -185.477 | 244.207 | 58.730 | |
| C(15) | -216.853 | 252.282 | 35.429 | |
| C(16) | -184.537 | 244.123 | 59.585 | |
| C(17) | -226.897 | 250.504 | 23.607 | |
| C(18) | -55.606 | 223.275 | 167.669 | |
| C(19) | -53.659 | 223.286 | 169.627 | |
| H(20) | -5.225 | 30.522 | 25.297 | |
| H(21) | -5.083 | 31.568 | 26.485 | |
| H(22) | -6.158 | 31.585 | 25.426 | |
| H(23) | -7.448 | 30.511 | 23.063 | |
| H(24) | -9.100 | 30.514 | 21.414 | |
| H(25) | -7.665 | 31.583 | 23.918 | |
| H(26) | -6.819 | 31.573 | 24.753 | |
| H(27) | -8.382 | 30.517 | 22.135 | |
| H(28) | 0.654 | 28.506 | 29.161 | |
| H(29) | 1.934 | 28.243 | 30.177 | |
| H(30) | -0.446 | 27.415 | 26.969 | |
| H(31) | 2.495 | 28.598 | 31.093 | |
| H(32) | 1.632 | 27.442 | 29.073 | |
| H(33) | 4.140 | 28.127 | 32.267 |
Report data
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