GENERAL INFO
| Title: | /fia bsh3 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4560 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | H3BS3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | S6 | 1.821519 |
| B1 | S4 | 1.816431 |
| B1 | S2 | 1.810963 |
| S2 | H3 | 1.354558 |
| S4 | H5 | 1.352987 |
| S6 | H7 | 1.354603 |
Solvation input
| CPCM Dielectric | -0.00579191Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| B | 2.3040 |
| S | 2.1600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1220.70984234 | Eh |
| Nuclear Repulsion | 304.28099509 | Eh |
| Electronic Energy | -1524.99083743 | Eh |
| One Electron Energy | -2290.13537876 | Eh |
| Two Electron Energy | 765.14454133 | Eh |
| Potential Energy | -2445.14820376 | Eh |
| Kinetic Energy | 1224.43836142 | Eh |
| Virial Ratio | 1.99695491 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.38949 | 0.22978 | -0.15971 |
| y | 0.26687 | -0.17973 | 0.08714 |
| z | 2.38044 | -1.47595 | 0.90449 |
| μ [Debye] | 2.34508 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1220.70984234 | Eh |
| Final Single Point Energy | -1221.51153255 | |
| CPCM Dielectric | -0.00579191 | Eh |
| Nuclear Repulsion | 304.28099509 | Eh |
Report data
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