GENERAL INFO
| Title: | /Triethylamine_solvation_model/Al(pc)Cl-CO2__assembly_in_triethylamine CO2_unrelaxed_fragment |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/332047 |
| 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 | 1.158065 |
| C1 | O2 | 1.155121 |
Solvation input
| CPCM Dielectric | -0.00120202496509Eh |
Parameters: |
|
| Epsilon | 2.3832 |
| Refrac | 1.4010 |
| Epsilon function type | CPCM |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -188.62647698607009 | Eh |
| Nuclear Repulsion | 58.56420454713907 | Eh |
| Electronic Energy | -247.28023774905552 | Eh |
| One Electron Energy | -373.11507080006623 | Eh |
| Two Electron Energy | 125.83483305101070 | Eh |
| Potential Energy | -376.80925728010533 | Eh |
| Kinetic Energy | 188.18278029403524 | Eh |
| Virial Ratio | 2.00235779645375 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -188.62647699 | Eh |
| Final Single Point Energy | -188.62647699 | |
| CPCM Dielectric | -0.00120202 | Eh |
| Nuclear Repulsion | 58.56420455 | Eh |
Report data
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