GENERAL INFO
| Title: | /fia bi3 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4593 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | BI3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | I4 | 2.129543 |
| B1 | I2 | 2.128971 |
| B1 | I3 | 2.128437 |
Solvation input
| CPCM Dielectric | -0.00122455Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| B | 2.3040 |
| I | 2.3760 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -918.25247288 | Eh |
| Nuclear Repulsion | 440.40319855 | Eh |
| Electronic Energy | -1358.65567143 | Eh |
| One Electron Energy | -2465.19751219 | Eh |
| Two Electron Energy | 1106.54184076 | Eh |
| Potential Energy | -1284.97802145 | Eh |
| Kinetic Energy | 366.72554857 | Eh |
| Virial Ratio | 3.50392283 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00334 | -0.00141 | 0.00193 |
| y | -0.00176 | 0.00089 | -0.00086 |
| z | 0.00244 | -0.00058 | 0.00186 |
| μ [Debye] | 0.00716 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -918.25247288 | Eh |
| CPCM Dielectric | -0.00122455 | Eh |
| Nuclear Repulsion | 440.40319855 | Eh |
Report data
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