GENERAL INFO
| Title: | 1a_NMR |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/198169 |
| Program: | ADF 2017 |
| Author: | Castro, Abril C. |
| Formula: | C10H23ClN3Pt |
| Calculation type: | Single point NMR (Phase gas) |
| Method(s): | DFT |
MOLECULAR INFO
| Charge: | 1 |
| Multiplicity: | 1 |
JOB | SCF Converged
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit (ppm) | Total (ppm) |
|---|---|---|---|---|
| Pt(1) | -9276.221 | 9593.809 | 4129.178 | 4446.767 |
| H(2) | 1.270 | 28.785 | -0.017 | 30.039 |
| H(3) | 1.023 | 27.647 | 0.011 | 28.681 |
| H(4) | 0.138 | 29.392 | -0.034 | 29.497 |
| H(5) | 1.908 | 28.051 | -0.013 | 29.946 |
| H(6) | 1.452 | 28.183 | 0.003 | 29.638 |
| H(7) | 0.766 | 28.146 | 0.052 | 28.964 |
| H(8) | 0.202 | 29.106 | 0.086 | 29.394 |
| H(9) | 0.329 | 28.895 | -0.006 | 29.218 |
| H(10) | 0.288 | 28.900 | -0.006 | 29.182 |
| H(11) | 0.953 | 28.382 | -0.003 | 29.332 |
| H(12) | 1.064 | 28.612 | 0.004 | 29.680 |
| H(13) | 0.695 | 28.771 | 0.008 | 29.473 |
| H(14) | 1.321 | 28.074 | 0.019 | 29.414 |
| H(15) | 1.290 | 28.053 | 0.009 | 29.352 |
| H(16) | 1.454 | 28.086 | 0.014 | 29.554 |
Timing
| Factor | |
|---|---|
| Cpu | 57936.23 |
| System | 3241.53 |
| Elapsed | 61393.89 |
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