GENERAL INFO
| Title: | H_H2O_5_d_Ehigh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/261454 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | H11O5 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) TightPNO |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | H4 | 1.067135 |
| O1 | H3 | 1.056783 |
| O1 | H2 | 0.962701 |
| O5 | H6 | 0.985808 |
| O5 | H7 | 0.959499 |
| O8 | H9 | 0.985068 |
| O8 | H10 | 0.959490 |
| O11 | H13 | 0.960215 |
| O11 | H12 | 0.959884 |
| O14 | H16 | 0.960129 |
| O14 | H15 | 0.959977 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -380.71410775 | Eh |
| Nuclear Repulsion | 196.96300239 | Eh |
| Electronic Energy | -577.67711014 | Eh |
| One Electron Energy | -909.11808679 | Eh |
| Two Electron Energy | 331.44097665 | Eh |
| Potential Energy | -761.02140029 | Eh |
| Kinetic Energy | 380.30729254 | Eh |
| Virial Ratio | 2.00106970 | |
| DLPNO-CCSD(T) CCSD Energy | -382.06438917 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -382.10358678 | |
| T1 diagnostic | 0.007814122 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.10603 | 0.06185 | -0.04418 |
| y | 0.26951 | -0.01604 | 0.25347 |
| z | -0.40228 | 0.42627 | 0.02400 |
| μ [Debye] | 0.65683 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -380.71410775 | Eh |
| Final Single Point Energy | -382.10358678 | |
| Nuclear Repulsion | 196.96300239 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -382.06438917 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -382.10358678 |
Report data
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