Title: | 2a_aq_CB7_NMR |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/198162 |
Program: | ADF 2017 |
Author: | Castro, Abril C. |
Formula: | C52H67N31O15Pt |
Calculation type: | Single point NMR (Phase gas) |
Method(s): | DFT |
Charge: | 2 |
Multiplicity: | 1 |
Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit (ppm) | Total (ppm) |
---|---|---|---|---|
Pt(1) | -9715.130 | 9591.672 | 4340.456 | 4216.998 |
H(2) | 3.546 | 26.911 | -0.011 | 30.446 |
H(3) | 3.561 | 25.794 | 0.073 | 29.428 |
H(4) | 3.342 | 25.688 | 0.082 | 29.111 |
H(5) | 3.297 | 26.864 | -0.016 | 30.145 |
H(6) | 4.405 | 25.884 | -0.006 | 30.283 |
H(7) | 4.115 | 25.866 | -0.003 | 29.979 |
H(8) | 3.835 | 25.383 | -0.007 | 29.211 |
H(9) | 3.147 | 26.360 | 0.145 | 29.652 |
H(10) | 3.826 | 25.425 | -0.006 | 29.244 |
H(11) | 3.844 | 25.645 | -0.000 | 29.489 |
H(12) | 4.047 | 26.272 | 0.008 | 30.326 |
H(13) | 3.698 | 26.228 | 0.009 | 29.934 |
H(14) | 2.714 | 26.796 | 0.034 | 29.544 |
H(15) | 3.621 | 25.918 | 0.010 | 29.548 |
H(16) | 2.950 | 26.811 | 0.039 | 29.799 |
Factor | |
---|---|
Cpu | 294353.19 |
System | 12188.95 |
Elapsed | 314280.40 |