GENERAL INFO
| Title: | /Acetonitrile_solvation_model/Al(pc)Cl-CO2__assembly_in_MeCN CO2_unrelaxed_fragment |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/332056 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nesterova, Oksana |
| Formula: | CO2 |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | O3 | 1.158161 |
| C1 | O2 | 1.154930 |
Solvation input
| CPCM Dielectric | -0.00287326237727Eh |
Parameters: |
|
| Epsilon | 35.6880 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -188.62467297887233 | Eh |
| Nuclear Repulsion | 58.56646518698274 | Eh |
| Electronic Energy | -247.28236545972320 | Eh |
| One Electron Energy | -373.10046766250167 | Eh |
| Two Electron Energy | 125.81810220277848 | Eh |
| Potential Energy | -376.80118870040633 | Eh |
| Kinetic Energy | 188.17651572153403 | Eh |
| Virial Ratio | 2.00238157910205 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -188.62467298 | Eh |
| Final Single Point Energy | -188.62467298 | |
| CPCM Dielectric | -0.00287326 | Eh |
| Nuclear Repulsion | 58.56646519 | Eh |
Report data
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