GENERAL INFO
| Title: | /Gas-phase/CCSDT-F12 H2C2O2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/477124 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mates Torres, Eric |
| Formula: | C2H2O2 |
| Calculation type: | Geometry optimization |
| Method: | CCSD(T)-F12 |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H3 | 1.092566 |
| C1 | H4 | 1.092565 |
| C1 | O6 | 1.535440 |
| C1 | C2 | 1.453626 |
| C2 | O5 | 1.194022 |
| C2 | O6 | 1.344086 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -226.65165718 | Eh |
| Nuclear Repulsion | 109.29236243 | Eh |
| Electronic Energy | -335.94401961 | Eh |
| One Electron Energy | -526.16954567 | Eh |
| Two Electron Energy | 190.22552606 | Eh |
| Potential Energy | -452.75216441 | Eh |
| Kinetic Energy | 226.10050723 | Eh |
| Virial Ratio | 2.00243763 | |
| T1 diagnostic | 0.017208655 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment MDCI
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.42396 | 0.86126 | -0.56270 |
| y | 3.01100 | -1.89945 | 1.11155 |
| z | -0.67488 | 0.45421 | -0.22067 |
| μ [Debye] | 3.21602 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -226.65165718 | Eh |
| Final Single Point Energy | -227.55064893 | Eh |
| Nuclear Repulsion | 109.29236243 | Eh |
Report data
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