GENERAL INFO
| Title: | H_H2O_4_a_Ehigh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/261460 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | H9O4 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) TightPNO |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H3 | 1.009828 |
| O1 | H2 | 1.009809 |
| O1 | H4 | 1.009758 |
| O5 | H6 | 0.961224 |
| O5 | H7 | 0.960797 |
| O8 | H10 | 0.961230 |
| O8 | H9 | 0.960794 |
| O11 | H13 | 0.961255 |
| O11 | H12 | 0.960800 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -304.64283795 | Eh |
| Nuclear Repulsion | 143.26672784 | Eh |
| Electronic Energy | -447.90956579 | Eh |
| One Electron Energy | -697.59332234 | Eh |
| Two Electron Energy | 249.68375655 | Eh |
| Potential Energy | -608.95109243 | Eh |
| Kinetic Energy | 304.30825449 | Eh |
| Virial Ratio | 2.00109949 | |
| DLPNO-CCSD(T) CCSD Energy | -305.71991774 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -305.75064667 | |
| T1 diagnostic | 0.007633634 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.03744 | -0.01279 | 0.02465 |
| y | 0.10007 | -0.03374 | 0.06633 |
| z | 0.49593 | -0.16640 | 0.32952 |
| μ [Debye] | 0.85667 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -304.64283795 | Eh |
| Final Single Point Energy | -305.75064667 | |
| Nuclear Repulsion | 143.26672784 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -305.71991774 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -305.75064667 |
Report data
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