GENERAL INFO
| Title: | /hia frq_Hbi3_-1_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4540 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | HBI3 |
| Calculation type: | Single point Minimum |
| 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 | -0.06306126Eh |
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 | -919.25426153 | Eh |
| Nuclear Repulsion | 369.00153107 | Eh |
| Electronic Energy | -1288.25579260 | Eh |
| One Electron Energy | -2339.26191252 | Eh |
| Two Electron Energy | 1051.00611992 | Eh |
| Potential Energy | -1284.94500523 | Eh |
| Kinetic Energy | 365.69074370 | Eh |
| Virial Ratio | 3.51374769 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.54106 | 2.57105 | 0.02999 |
| y | 3.83066 | -3.88409 | -0.05343 |
| z | 4.72689 | -4.79843 | -0.07155 |
| μ [Debye] | 0.23943 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -919.25426153 | Eh |
| CPCM Dielectric | -0.06306126 | Eh |
| Nuclear Repulsion | 369.00153107 | Eh |
| Zero point vibrational energy | 0.01342841 | Eh |
Report data
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