GENERAL INFO
| Title: | /fia bh3 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4594 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | H3B |
| Calculation type: | Geometry optimization |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | H3 | 1.199463 |
| B1 | H2 | 1.199450 |
| B1 | H4 | 1.199450 |
Solvation input
| CPCM Dielectric | -0.00086563Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| B | 2.3040 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -26.43024062 | Eh |
| Nuclear Repulsion | 5.05498405 | Eh |
| Electronic Energy | -31.48522466 | Eh |
| One Electron Energy | -44.23103636 | Eh |
| Two Electron Energy | 12.74581170 | Eh |
| Potential Energy | -51.96236708 | Eh |
| Kinetic Energy | 25.53212647 | Eh |
| Virial Ratio | 2.03517585 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00012 | 0.00015 | 0.00003 |
| y | 0.00002 | -0.00001 | 0.00002 |
| z | -0.00011 | 0.00016 | 0.00004 |
| μ [Debye] | 0.00014 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -26.43024062 | Eh |
| CPCM Dielectric | -0.00086563 | Eh |
| Nuclear Repulsion | 5.05498405 | Eh |
Report data
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