GENERAL INFO
| Title: | H_H2O_4_c_Ehigh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/261458 |
| 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 | 1.046918 |
| O1 | H3 | 1.046683 |
| O1 | H2 | 0.965531 |
| O5 | H7 | 0.971223 |
| O5 | H6 | 0.961045 |
| O8 | H10 | 0.971162 |
| O8 | H9 | 0.961033 |
| O11 | H13 | 0.963758 |
| O11 | H12 | 0.963358 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -304.63123710 | Eh |
| Nuclear Repulsion | 153.29161062 | Eh |
| Electronic Energy | -457.92284772 | Eh |
| One Electron Energy | -717.15248259 | Eh |
| Two Electron Energy | 259.22963487 | Eh |
| Potential Energy | -608.92232731 | Eh |
| Kinetic Energy | 304.29109021 | Eh |
| Virial Ratio | 2.00111783 | |
| DLPNO-CCSD(T) CCSD Energy | -305.7126816 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -305.74421345 | |
| T1 diagnostic | 0.008020557 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.39207 | 0.86055 | -0.53153 |
| y | 0.17156 | -0.12496 | 0.04660 |
| z | 0.17048 | -0.21697 | -0.04649 |
| μ [Debye] | 1.36135 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -304.6312371 | Eh |
| Final Single Point Energy | -305.74421345 | |
| Nuclear Repulsion | 153.29161062 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -305.7126816 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -305.74421345 |
Report data
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