GENERAL INFO
| Title: | /fia bbr3 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4602 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | BBr3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | Br4 | 1.914033 |
| B1 | Br2 | 1.912461 |
| B1 | Br3 | 1.911583 |
Solvation input
| CPCM Dielectric | -0.00074053Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| B | 2.3040 |
| Br | 2.2200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -7748.21257639 | Eh |
| Nuclear Repulsion | 799.74782645 | Eh |
| Electronic Energy | -8547.96040284 | Eh |
| One Electron Energy | -12375.32712280 | Eh |
| Two Electron Energy | 3827.36671996 | Eh |
| Potential Energy | -15483.92371970 | Eh |
| Kinetic Energy | 7735.71114332 | Eh |
| Virial Ratio | 2.00161607 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00066 | 0.00477 | 0.00543 |
| y | 0.00007 | -0.00069 | -0.00062 |
| z | 0.00055 | 0.00323 | 0.00379 |
| μ [Debye] | 0.01690 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -7748.21257639 | Eh |
| CPCM Dielectric | -0.00074053 | Eh |
| Nuclear Repulsion | 799.74782645 | Eh |
Report data
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