GENERAL INFO
| Title: | /hia Hbsh3_-1_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4519 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | H4BS3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | S3 | 1.951168 |
| B1 | S5 | 1.947644 |
| B1 | S7 | 1.937694 |
| B1 | H2 | 1.212558 |
| S3 | H4 | 1.356520 |
| S5 | H6 | 1.353218 |
| S7 | H8 | 1.353304 |
Solvation input
| CPCM Dielectric | -0.08034129Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| B | 2.3040 |
| H | 1.3200 |
| S | 2.1600 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1221.40695911 | Eh |
| Nuclear Repulsion | 317.35979106 | Eh |
| Electronic Energy | -1538.76675017 | Eh |
| One Electron Energy | -2329.23014352 | Eh |
| Two Electron Energy | 790.46339335 | Eh |
| Potential Energy | -2446.62608967 | Eh |
| Kinetic Energy | 1225.21913055 | Eh |
| Virial Ratio | 1.99688858 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.31189 | 1.71322 | -0.59867 |
| y | 1.93091 | -1.59960 | 0.33131 |
| z | 1.61871 | -1.20279 | 0.41591 |
| μ [Debye] | 2.03527 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1221.40695911 | Eh |
| CPCM Dielectric | -0.08034129 | Eh |
| Nuclear Repulsion | 317.35979106 | Eh |
Report data
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