GENERAL INFO
| Title: | /hia frq_Hbcl3_-1_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4544 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | HBCl3 |
| Calculation type: | Single point Minimum |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | Cl2 | 1.891777 |
| B1 | Cl4 | 1.891420 |
| B1 | Cl3 | 1.891333 |
| B1 | H5 | 1.203452 |
Solvation input
| CPCM Dielectric | -0.07430773Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| B | 2.3040 |
| Cl | 2.1000 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1406.50983159 | Eh |
| Nuclear Repulsion | 232.68756718 | Eh |
| Electronic Energy | -1639.19739877 | Eh |
| One Electron Energy | -2416.94349560 | Eh |
| Two Electron Energy | 777.74609683 | Eh |
| Potential Energy | -2810.57546721 | Eh |
| Kinetic Energy | 1404.06563562 | Eh |
| Virial Ratio | 2.00174080 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.57977 | 0.59677 | 0.01700 |
| y | 0.88571 | -0.91315 | -0.02744 |
| z | 1.10065 | -1.13413 | -0.03347 |
| μ [Debye] | 0.11820 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1406.50983159 | Eh |
| CPCM Dielectric | -0.07430773 | Eh |
| Nuclear Repulsion | 232.68756718 | Eh |
| Zero point vibrational energy | 0.01571717 | Eh |
Report data
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