GENERAL INFO
| Title: | NICS2-5_p3opt_PBE0D4 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/113924 |
| 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 | -0.08742712377809Eh |
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 | -1023.52163785315304 | Eh |
| Nuclear Repulsion | 170.73998958292714 | Eh |
| Electronic Energy | -1194.17658124796321 | Eh |
| One Electron Energy | -1745.05477567838307 | Eh |
| Two Electron Energy | 550.87819443041985 | Eh |
| Potential Energy | -2045.42834637019109 | Eh |
| Kinetic Energy | 1021.90670851703806 | Eh |
| Virial Ratio | 2.00158030994674 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.000000000 | 0.001303262 | 0.001303262 |
| y | -0.000000000 | 0.000189712 | 0.000189712 |
| z | 0.000000000 | -0.034027480 | -0.034027480 |
| μ [Debye] | 0.086555738 |
Frontier orbitals
All
Homo/Lumo range:
NMR Shielding Tensors
| Atom | Paramagnetic (ppm) | Diamagnetic (ppm) | Spin-orbit () | Total (ppm) |
|---|---|---|---|---|
| P(0) | 964.429 | -1529.549 | -565.120 | |
| P(1) | 964.249 | -1530.053 | -565.804 | |
| P(2) | 964.373 | -1529.698 | -565.325 | |
| H(3) | 0.258 | 3.796 | 4.055 |
Final results
| Total Energy | -1023.52163785 | Eh |
| Dispersion correction | -0.00382981 | Eh |
| Final Single Point Energy | -1023.52546767 | Eh |
| CPCM Dielectric | -0.08742712 | Eh |
| Nuclear Repulsion | 170.73998958 | Eh |
Report data
This HTML file
