GENERAL INFO
| Title: | 1oF-d(solid)_2c |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/250888 |
| Program: | ADF 2019 |
| Author: | Castro, Abril C. |
| Formula: | C36H60F10I2Ni2P4 |
| Calculation type: | Single point NMR (Phase gas) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
MOLECULAR INFO
| Charge: | 0 |
| Multiplicity: | 1 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -468.2667 | eV |
| Kinetic Energy | 1247.9401 | eV |
| Coulomb (Steric+OrbInt) Energy | -682.5436 | eV |
| XC Energy | -580.1333 | eV |
| Total Bonding Energy | -748.8465 | eV |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 56.88256256 | -1.22328254 | -8.97816607 | -10.44030739 | 16.39139269 | -46.44225517 |
Timing
| Factor | |
|---|---|
| Cpu | 6403.57 |
| System | 591.61 |
| Elapsed | 9126.87 |
JOB | SCF Converged
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit (ppm) | Total (ppm) |
|---|---|---|---|---|
| F(9) | 57.988 | 462.663 | 2.274 | 522.925 |
Report data
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