Title: | 2a_CB7_NMR |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/198163 |
Program: | ADF 2017 |
Author: | Castro, Abril C. |
Formula: | C52H65ClN31O14Pt |
Calculation type: | Single point NMR (Phase gas) |
Method(s): | DFT |
Charge: | 1 |
Multiplicity: | 1 |
Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit (ppm) | Total (ppm) |
---|---|---|---|---|
Pt(1) | -9162.390 | 9593.030 | 4113.646 | 4544.286 |
H(2) | 3.378 | 27.066 | -0.013 | 30.432 |
H(3) | 3.312 | 26.037 | 0.055 | 29.404 |
H(4) | 3.076 | 27.097 | -0.013 | 30.161 |
H(5) | 4.310 | 25.981 | 0.001 | 30.292 |
H(6) | 4.011 | 25.987 | -0.001 | 29.997 |
H(7) | 3.075 | 25.929 | 0.057 | 29.061 |
H(8) | 2.940 | 26.513 | 0.104 | 29.557 |
H(9) | 3.697 | 25.514 | -0.006 | 29.204 |
H(10) | 3.749 | 25.539 | -0.008 | 29.279 |
H(11) | 3.708 | 25.778 | -0.001 | 29.485 |
H(12) | 3.892 | 26.417 | 0.006 | 30.315 |
H(13) | 3.548 | 26.364 | 0.008 | 29.920 |
H(14) | 2.652 | 26.881 | 0.025 | 29.558 |
H(15) | 3.564 | 26.014 | 0.007 | 29.586 |
H(16) | 2.844 | 26.935 | 0.027 | 29.805 |
Factor | |
---|---|
Cpu | 287357.67 |
System | 12068.59 |
Elapsed | 303866.97 |