GENERAL INFO
| Title: | /hia Hbi3_-1_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4526 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | HBI3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | I3 | 2.272997 |
| B1 | I2 | 2.271878 |
| B1 | I4 | 2.269774 |
| B1 | H5 | 1.195145 |
Solvation input
| CPCM Dielectric | -0.06519171Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| B | 2.3040 |
| I | 2.3760 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -918.88515885 | Eh |
| Nuclear Repulsion | 460.49762593 | Eh |
| Electronic Energy | -1379.38278479 | Eh |
| One Electron Energy | -2521.15708923 | Eh |
| Two Electron Energy | 1141.77430444 | Eh |
| Potential Energy | -1286.62871538 | Eh |
| Kinetic Energy | 367.74355653 | Eh |
| Virial Ratio | 3.49871179 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.54106 | 2.57107 | 0.03000 |
| y | 3.83066 | -3.88411 | -0.05345 |
| z | 4.72689 | -4.79846 | -0.07158 |
| μ [Debye] | 0.23953 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -918.88515885 | Eh |
| CPCM Dielectric | -0.06519171 | Eh |
| Nuclear Repulsion | 460.49762593 | Eh |
Report data
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