GENERAL INFO
| Title: | ACE-H_W_2_A_0_c_Ehigh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/261511 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Haack, Alexander |
| Formula: | C3H11O3 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C5 | 1.465284 |
| C1 | H2 | 1.097848 |
| C1 | H3 | 1.090412 |
| C1 | H4 | 1.087661 |
| C5 | C6 | 1.470771 |
| C5 | O10 | 1.276717 |
| C6 | H8 | 1.098666 |
| C6 | H7 | 1.089323 |
| C6 | H9 | 1.088546 |
| O10 | H11 | 0.970912 |
| O12 | H14 | 0.961278 |
| O12 | H13 | 0.960983 |
| O15 | H16 | 0.960960 |
| O15 | H17 | 0.960914 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -344.52947934 | Eh |
| Nuclear Repulsion | 259.48524617 | Eh |
| Electronic Energy | -604.01472551 | Eh |
| One Electron Energy | -976.94836653 | Eh |
| Two Electron Energy | 372.93364102 | Eh |
| Potential Energy | -688.72983026 | Eh |
| Kinetic Energy | 344.20035092 | Eh |
| Virial Ratio | 2.00095621 | |
| DLPNO-CCSD(T) CCSD Energy | -345.83008976 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -345.87301243 | |
| T1 diagnostic | 0.011764481 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.48247 | 3.52577 | 0.04329 |
| y | 2.26734 | -1.97758 | 0.28976 |
| z | -0.33171 | -0.09880 | -0.43050 |
| μ [Debye] | 1.32362 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -344.52947934 | Eh |
| Final Single Point Energy | -345.87301243 | |
| Nuclear Repulsion | 259.48524617 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -345.83008976 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -345.87301243 |
Report data
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