GENERAL INFO
| Title: | /hia Hbbr3_-1_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4533 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | HBBr3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | Br3 | 2.057898 |
| B1 | Br2 | 2.057211 |
| B1 | Br4 | 2.055443 |
| B1 | H5 | 1.197595 |
Solvation input
| CPCM Dielectric | -0.07080836Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| B | 2.3040 |
| Br | 2.2200 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -7748.86353594 | Eh |
| Nuclear Repulsion | 827.06590600 | Eh |
| Electronic Energy | -8575.92944194 | Eh |
| One Electron Energy | -12454.17145044 | Eh |
| Two Electron Energy | 3878.24200850 | Eh |
| Potential Energy | -15485.71216268 | Eh |
| Kinetic Energy | 7736.84862674 | Eh |
| Virial Ratio | 2.00155295 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.86135 | 0.88271 | 0.02136 |
| y | 1.31079 | -1.34903 | -0.03824 |
| z | 1.62391 | -1.67502 | -0.05111 |
| μ [Debye] | 0.17108 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -7748.86353594 | Eh |
| Final Single Point Energy | -7749.02800252 | |
| CPCM Dielectric | -0.07080836 | Eh |
| Nuclear Repulsion | 827.065906 | Eh |
Report data
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