GENERAL INFO
| Title: | NICS2-5_p3_PBE0D4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/113923 |
| Program: | Orca 6.1.x - STABLE |
| Author: | García-Padilla, Eduardo |
| Formula: | HP3 |
| Calculation type: | Single point |
| Method: | DFT ( pbe0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|
Solvation input
| CPCM Dielectric | -0.08663140340411Eh |
Parameters: |
|
| Epsilon | 7.4257 |
| Refrac | 1.4050 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| P | 2.1200 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1023.51782233589995 | Eh |
| Nuclear Repulsion | 166.17932359672903 | Eh |
| Electronic Energy | -1189.61292737042368 | Eh |
| One Electron Energy | -1735.97001676651166 | Eh |
| Two Electron Energy | 546.35708939608799 | Eh |
| Potential Energy | -2045.21488677651610 | Eh |
| Kinetic Energy | 1021.69706444061615 | Eh |
| Virial Ratio | 2.00178209173605 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.000000000 | -0.000355459 | -0.000355459 |
| y | 0.000000000 | -0.000519418 | -0.000519418 |
| z | 0.000000000 | -0.032575576 | -0.032575576 |
| μ [Debye] | 0.082815987 |
Frontier orbitals
All
Homo/Lumo range:
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| P(0) | 963.888 | -1612.237 | -648.349 | |
| P(1) | 963.845 | -1612.995 | -649.150 | |
| P(2) | 963.859 | -1612.444 | -648.585 | |
| H(3) | -3.448 | 7.625 | 4.176 |
Final results
| Total Energy | -1023.51782234 | Eh |
| Dispersion correction | -0.00382352 | Eh |
| Final Single Point Energy | -1023.52164585 | Eh |
| CPCM Dielectric | -0.0866314 | Eh |
| Nuclear Repulsion | 166.1793236 | Eh |
Report data
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