GENERAL INFO
| Title: | /fia bcl3 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4596 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | BCl3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | Cl3 | 1.750787 |
| B1 | Cl2 | 1.750780 |
| B1 | Cl4 | 1.750618 |
Solvation input
| CPCM Dielectric | -0.00073151Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| B | 2.3040 |
| Cl | 2.1000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1405.75515696 | Eh |
| Nuclear Repulsion | 228.29435961 | Eh |
| Electronic Energy | -1634.04951657 | Eh |
| One Electron Energy | -2394.29357468 | Eh |
| Two Electron Energy | 760.24405811 | Eh |
| Potential Energy | -2809.10456980 | Eh |
| Kinetic Energy | 1403.34941284 | Eh |
| Virial Ratio | 2.00171429 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00001 | -0.00036 | -0.00034 |
| y | 0.00001 | -0.00029 | -0.00028 |
| z | -0.00003 | -0.00000 | -0.00003 |
| μ [Debye] | 0.00114 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1405.75515696 | Eh |
| CPCM Dielectric | -0.00073151 | Eh |
| Nuclear Repulsion | 228.29435961 | Eh |
Report data
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