GENERAL INFO
| Title: | H_H2O_4_b_Ehigh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/261459 |
| 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 | H4 | 1.194374 |
| O1 | H3 | 1.002188 |
| O1 | H2 | 0.962283 |
| H4 | O5 | 1.204770 |
| O5 | H6 | 1.000735 |
| O5 | H7 | 0.962376 |
| O8 | H9 | 0.961003 |
| O8 | H10 | 0.960685 |
| O11 | H12 | 0.961141 |
| O11 | H13 | 0.960836 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -304.63252972 | Eh |
| Nuclear Repulsion | 140.70773977 | Eh |
| Electronic Energy | -445.34026949 | Eh |
| One Electron Energy | -692.54687715 | Eh |
| Two Electron Energy | 247.20660766 | Eh |
| Potential Energy | -608.92676684 | Eh |
| Kinetic Energy | 304.29423711 | Eh |
| Virial Ratio | 2.00111173 | |
| DLPNO-CCSD(T) CCSD Energy | -305.71286896 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -305.74418836 | |
| T1 diagnostic | 0.007731166 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.08435 | -0.01109 | 0.07326 |
| y | -0.07924 | 0.02064 | -0.05860 |
| z | 0.12153 | -0.07333 | 0.04820 |
| μ [Debye] | 0.26810 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -304.63252972 | Eh |
| Final Single Point Energy | -305.74418836 | |
| Nuclear Repulsion | 140.70773977 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -305.71286896 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -305.74418836 |
Report data
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