GENERAL INFO
| Title: | NICS3_p3opt_PBE0D4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/113929 |
| 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 | -0.08813054304087Eh |
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 | -1023.52226508768013 | Eh |
| Nuclear Repulsion | 170.73998958292714 | Eh |
| Electronic Energy | -1194.17650508246561 | Eh |
| One Electron Energy | -1745.03452934456686 | Eh |
| Two Electron Energy | 550.85802426210125 | Eh |
| Potential Energy | -2045.42651969185181 | Eh |
| Kinetic Energy | 1021.90425460417157 | Eh |
| Virial Ratio | 2.00158332884536 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.000000000 | 0.001456456 | 0.001456456 |
| y | -0.000000000 | 0.000694145 | 0.000694145 |
| z | 0.000000000 | -0.004350750 | -0.004350750 |
| μ [Debye] | 0.011794634 |
Frontier orbitals
All
Homo/Lumo range:
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| P(0) | 964.485 | -1525.935 | -561.449 | |
| P(1) | 964.296 | -1526.704 | -562.408 | |
| P(2) | 964.427 | -1526.172 | -561.745 | |
| H(3) | 0.124 | 2.568 | 2.692 |
Final results
| Total Energy | -1023.52226509 | Eh |
| Dispersion correction | -0.00382981 | Eh |
| Final Single Point Energy | -1023.5260949 | Eh |
| CPCM Dielectric | -0.08813054 | Eh |
| Nuclear Repulsion | 170.73998958 | Eh |
Report data
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