GENERAL INFO
| Title: | /Catalytic_cycle/ZnMg CO2_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/215995 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Welington de Lima, Lucas |
| Formula: | CO2 |
| Calculation type: | Single point |
| Method: | DFT ( BP86 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.174456 |
| C2 | O3 | 1.174456 |
Solvation input
| CPCM Dielectric | -0.00104530Eh |
Parameters: |
|
| Epsilon | 3.0473 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 2.2940 |
| C | 1.8500 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -188.68154376 | Eh |
| Nuclear Repulsion | 57.67323992 | Eh |
| Electronic Energy | -246.35478368 | Eh |
| One Electron Energy | -371.59617440 | Eh |
| Two Electron Energy | 125.24139071 | Eh |
| Potential Energy | -376.65282901 | Eh |
| Kinetic Energy | 187.97128525 | Eh |
| Virial Ratio | 2.00377855 | |
| Dispersion correction | -0.001407672 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00000 | 0.00000 | 0.00000 |
| y | 0.00000 | -0.00000 | -0.00000 |
| z | -0.00000 | 0.00000 | 0.00000 |
| μ [Debye] | 0.00000 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -188.68154376 | Eh |
| Final Single Point Energy | -188.68295144 | |
| CPCM Dielectric | -0.0010453 | Eh |
| Nuclear Repulsion | 57.67323992 | Eh |
| Dispersion correction | -0.001407672 | Eh |
Report data
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