GENERAL INFO
| Title: | /fia Fbcl3_-1_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4556 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | BCl3F |
| Calculation type: | Geometry optimization |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | Cl2 | 1.893071 |
| B1 | Cl4 | 1.892403 |
| B1 | Cl3 | 1.891925 |
| B1 | F5 | 1.382761 |
Solvation input
| CPCM Dielectric | -0.07519943Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| B | 2.3040 |
| Cl | 2.1000 |
| F | 1.7640 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1505.73519313 | Eh |
| Nuclear Repulsion | 357.13391041 | Eh |
| Electronic Energy | -1862.86910353 | Eh |
| One Electron Energy | -2806.04501702 | Eh |
| Two Electron Energy | 943.17591348 | Eh |
| Potential Energy | -3010.05853799 | Eh |
| Kinetic Energy | 1504.32334486 | Eh |
| Virial Ratio | 2.00093853 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.16866 | -0.14762 | 0.02104 |
| y | -0.26512 | 0.22722 | -0.03790 |
| z | -0.33106 | 0.28939 | -0.04167 |
| μ [Debye] | 0.15283 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1505.73519313 | Eh |
| Final Single Point Energy | -1505.87586231 | |
| CPCM Dielectric | -0.07519943 | Eh |
| Nuclear Repulsion | 357.13391041 | Eh |
Report data
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