GENERAL INFO
| Title: | NICS1_p3_PBE0D4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/113908 |
| 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 | -0.08708660876403Eh |
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 | -1023.51822962855658 | Eh |
| Nuclear Repulsion | 166.17932359672903 | Eh |
| Electronic Energy | -1189.61287946937637 | Eh |
| One Electron Energy | -1735.95727752069592 | Eh |
| Two Electron Energy | 546.34439805131967 | Eh |
| Potential Energy | -2045.21396280536601 | Eh |
| Kinetic Energy | 1021.69573317680943 | Eh |
| Virial Ratio | 2.00178379569628 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.000000000 | -0.000528012 | -0.000528012 |
| y | 0.000000000 | -0.000932942 | -0.000932942 |
| z | 0.000000000 | -0.009889930 | -0.009889930 |
| μ [Debye] | 0.025285446 |
Frontier orbitals
All
Homo/Lumo range:
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| P(0) | 964.003 | -1609.557 | -645.554 | |
| P(1) | 963.955 | -1610.406 | -646.450 | |
| P(2) | 963.967 | -1609.654 | -645.687 | |
| H(3) | 5.186 | 14.858 | 20.044 |
Final results
| Total Energy | -1023.51822963 | Eh |
| Dispersion correction | -0.00382352 | Eh |
| Final Single Point Energy | -1023.52205315 | Eh |
| CPCM Dielectric | -0.08708661 | Eh |
| Nuclear Repulsion | 166.1793236 | Eh |
Report data
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