GENERAL INFO
| Title: | /No_solvation/Al(pc)Cl-CO2__assembly CO2_unrelaxed_fragment |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/332038 |
| 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 | 1.158514 |
| C1 | O2 | 1.155000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -188.62432671052301 | Eh |
| Nuclear Repulsion | 58.55580489205759 | Eh |
| Electronic Energy | -247.27188710275354 | Eh |
| One Electron Energy | -373.11288728844994 | Eh |
| Two Electron Energy | 125.84100018569640 | Eh |
| Potential Energy | -376.81079416842510 | Eh |
| Kinetic Energy | 188.18646745790213 | Eh |
| Virial Ratio | 2.00232673081405 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -188.62432671 | Eh |
| Final Single Point Energy | -188.62432671 | |
| Nuclear Repulsion | 58.55580489 | Eh |
Report data
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