GENERAL INFO
| Title: | 1pF-m(solid)_2c |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/250893 |
| Program: | ADF 2019 |
| Author: | Castro, Abril C. |
| Formula: | C18H30F5INiP2 |
| 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 | -233.1439 | eV |
| Kinetic Energy | 621.8417 | eV |
| Coulomb (Steric+OrbInt) Energy | -341.1051 | eV |
| XC Energy | -289.2742 | eV |
| Total Bonding Energy | -374.6034 | 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 |
|---|---|---|---|---|---|
| 29.05268073 | -0.18992356 | 0.00003141 | -5.37021232 | -0.00017068 | -23.68246841 |
Timing
| Factor | |
|---|---|
| Cpu | 813.52 |
| System | 20.89 |
| Elapsed | 872.69 |
JOB | SCF Converged
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit (ppm) | Total (ppm) |
|---|---|---|---|---|
| F(4) | 72.336 | 461.567 | 3.684 | 537.588 |
Report data
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