GENERAL INFO
| Title: | NiF(PH3)2H_2c |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/250875 |
| Program: | ADF 2019 |
| Author: | Castro, Abril C. |
| Formula: | H7FNiP2 |
| 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 | -30.0324 | eV |
| Kinetic Energy | 47.4041 | eV |
| Coulomb (Steric+OrbInt) Energy | -24.2284 | eV |
| XC Energy | -36.5740 | eV |
| Total Bonding Energy | -44.8526 | 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 |
|---|---|---|---|---|---|
| -11.19343947 | -1.48533102 | 0.00848940 | 13.20644975 | 0.12241413 | -2.01301029 |
Timing
| Factor | |
|---|---|
| Cpu | 24.87 |
| System | 3.24 |
| Elapsed | 37.92 |
JOB | SCF Converged
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit (ppm) | Total (ppm) |
|---|---|---|---|---|
| F(11) | 19.034 | 466.839 | 3.735 | 489.608 |
Report data
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