GENERAL INFO
| Title: | ACE-H_W_2_A_0_b_Ehigh |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/261512 |
| 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 | 1.467814 |
| C1 | H2 | 1.096655 |
| C1 | H3 | 1.088925 |
| C1 | H4 | 1.086787 |
| C5 | C6 | 1.472636 |
| C5 | O10 | 1.274329 |
| C6 | H8 | 1.095445 |
| C6 | H7 | 1.089409 |
| C6 | H9 | 1.088433 |
| O10 | H11 | 0.970451 |
| O12 | H14 | 0.961234 |
| O12 | H13 | 0.961048 |
| O15 | H16 | 0.961034 |
| O15 | H17 | 0.960969 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -344.53305994 | Eh |
| Nuclear Repulsion | 266.74205801 | Eh |
| Electronic Energy | -611.27511795 | Eh |
| One Electron Energy | -991.38180549 | Eh |
| Two Electron Energy | 380.10668754 | Eh |
| Potential Energy | -688.73680339 | Eh |
| Kinetic Energy | 344.20374345 | Eh |
| Virial Ratio | 2.00095675 | |
| DLPNO-CCSD(T) CCSD Energy | -345.83364351 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -345.87640739 | |
| T1 diagnostic | 0.011720400 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.05115 | 0.05781 | 0.10896 |
| y | -0.45362 | 0.10135 | -0.35227 |
| z | -3.22069 | 3.08735 | -0.13334 |
| μ [Debye] | 0.99664 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -344.53305994 | Eh |
| Final Single Point Energy | -345.87640739 | |
| Nuclear Repulsion | 266.74205801 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -345.83364351 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -345.87640739 |
Report data
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