GENERAL INFO
| Title: | /base-reactants/base-reactants-oboh2 base-reactants-oboh2-orcasp |
| Browse item: | https://iochem-bd.matter.toronto.edu:443/browse/handle/100/195 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ser, Cher Tian |
| Formula: | H2BO3 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | B2 | 1.293187 |
| B2 | O3 | 1.472063 |
| B2 | O4 | 1.450806 |
| O3 | H6 | 0.973826 |
| O4 | H5 | 0.973853 |
Solvation input
| CPCM Dielectric | -0.05176475Eh |
Parameters: |
|
| Epsilon | 2.2099 |
| Refrac | 1.4224 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 2.2940 |
| B | 1.9200 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -251.37446703 | Eh |
| Nuclear Repulsion | 105.22791572 | Eh |
| Electronic Energy | -356.60238275 | Eh |
| One Electron Energy | -562.78503629 | Eh |
| Two Electron Energy | 206.18265354 | Eh |
| Potential Energy | -502.00050897 | Eh |
| Kinetic Energy | 250.62604194 | Eh |
| Virial Ratio | 2.00298622 | |
| MP2 Energy | -251.74925815 | Eh |
| Dispersion correction | -0.001401718 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.35543 | 0.08605 | -0.26938 |
| y | -0.29318 | 0.26551 | -0.02768 |
| z | -1.87613 | 0.25759 | -1.61854 |
| μ [Debye] | 4.17118 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -251.37446703 | Eh |
| CPCM Dielectric | -0.05176475 | Eh |
| Nuclear Repulsion | 105.22791572 | Eh |
| MP2 Energy | -251.74925815 | Eh |
| Dispersion correction | -0.001401718 | Eh |
Report data
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