GENERAL INFO
| Title: | /fia boh3 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4591 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | H3BO3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | O2 | 1.384340 |
| B1 | O4 | 1.380898 |
| B1 | O6 | 1.378684 |
| O2 | H3 | 0.972539 |
| O4 | H5 | 0.971717 |
| O6 | H7 | 0.972626 |
Solvation input
| CPCM Dielectric | -0.02128085Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| B | 2.3040 |
| O | 1.8240 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -252.54374678 | Eh |
| Nuclear Repulsion | 111.87661632 | Eh |
| Electronic Energy | -364.42036310 | Eh |
| One Electron Energy | -568.74610377 | Eh |
| Two Electron Energy | 204.32574067 | Eh |
| Potential Energy | -503.81517503 | Eh |
| Kinetic Energy | 251.27142825 | Eh |
| Virial Ratio | 2.00506352 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.27134 | 0.00666 | -0.26468 |
| y | 0.17698 | -0.03718 | 0.13980 |
| z | 1.54206 | -0.13214 | 1.40992 |
| μ [Debye] | 3.66361 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -252.54374678 | Eh |
| CPCM Dielectric | -0.02128085 | Eh |
| Nuclear Repulsion | 111.87661632 | Eh |
Report data
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