GENERAL INFO
| Title: | /fia Fbsh3_-1_1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4549 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Martins, Frederico |
| Formula: | H3BFS3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| B1 | S5 | 1.952419 |
| B1 | S7 | 1.947640 |
| B1 | S3 | 1.946032 |
| B1 | F2 | 1.416818 |
| S3 | H4 | 1.357272 |
| S5 | H6 | 1.352430 |
| S7 | H8 | 1.354781 |
Solvation input
| CPCM Dielectric | -0.08059759Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| B | 2.3040 |
| F | 1.7640 |
| S | 2.1600 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1320.75040843 | Eh |
| Nuclear Repulsion | 421.99015879 | Eh |
| Electronic Energy | -1742.74056722 | Eh |
| One Electron Energy | -2679.22667380 | Eh |
| Two Electron Energy | 936.48610658 | Eh |
| Potential Energy | -2645.38609954 | Eh |
| Kinetic Energy | 1324.63569112 | Eh |
| Virial Ratio | 1.99706690 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.92539 | -1.42779 | -0.50240 |
| y | -0.95635 | 1.24519 | 0.28884 |
| z | 2.25511 | -1.69125 | 0.56386 |
| μ [Debye] | 2.05520 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1320.75040843 | Eh |
| Final Single Point Energy | -1321.58597168 | |
| CPCM Dielectric | -0.08059759 | Eh |
| Nuclear Repulsion | 421.99015879 | Eh |
Report data
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