GENERAL INFO
| Title: | /Acid_base_properties hydronium |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/328067 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Bandeira, Nuno |
| Formula: | H17O8 |
| Calculation type: | Single point |
| Method: | DFT ( PBE0 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H25 | 1.089602 |
| O1 | H2 | 1.011232 |
| O1 | H3 | 1.016177 |
| O4 | H6 | 0.966515 |
| O4 | H5 | 0.988339 |
| O7 | H8 | 0.988582 |
| O7 | H9 | 0.987892 |
| O10 | H12 | 0.966394 |
| O10 | H11 | 0.989557 |
| O13 | H14 | 0.966903 |
| O13 | H15 | 1.014406 |
| O16 | H17 | 0.992437 |
| O16 | H18 | 0.967034 |
| O19 | H20 | 0.993102 |
| O19 | H21 | 0.966496 |
| O22 | H24 | 0.979149 |
| O22 | H23 | 0.981987 |
Solvation input
| CPCM Dielectric | -0.09998205Eh |
Parameters: |
|
| Epsilon | 38.3000 |
| Refrac | 1.4300 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.8240 |
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -611.32466218 | Eh |
| Nuclear Repulsion | 545.14014385 | Eh |
| Electronic Energy | -1156.46480602 | Eh |
| One Electron Energy | -1913.82065296 | Eh |
| Two Electron Energy | 757.35584694 | Eh |
| Potential Energy | -1219.64687694 | Eh |
| Kinetic Energy | 608.32221476 | Eh |
| Virial Ratio | 2.00493562 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.53118 | -0.29358 | 0.23760 |
| y | -1.84276 | 0.68484 | -1.15792 |
| z | 0.56842 | 0.01083 | 0.57925 |
| μ [Debye] | 3.34588 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -611.32466218 | Eh |
| Final Single Point Energy | -611.3368535 | |
| CPCM Dielectric | -0.09998205 | Eh |
| Nuclear Repulsion | 545.14014385 | Eh |
Report data
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