GENERAL INFO
| Title: | cyanide |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/315292 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | CN |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N2 | 1.172360 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -92.61396234 | Eh |
| Nuclear Repulsion | 18.95786512 | Eh |
| Electronic Energy | -111.57182746 | Eh |
| One Electron Energy | -166.57620734 | Eh |
| Two Electron Energy | 55.00437988 | Eh |
| Potential Energy | -184.99377685 | Eh |
| Kinetic Energy | 92.37981450 | Eh |
| Virial Ratio | 2.00253462 | |
| MP2 Energy | -92.7962906 | Eh |
| Dispersion correction | -0.000400673 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00298 | -0.16437 | -0.16735 |
| y | 0.00000 | 0.00000 | 0.00000 |
| z | 0.00000 | 0.00000 | 0.00000 |
| μ [Debye] | 0.42537 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -92.61396234 | Eh |
| Final Single Point Energy | -92.79669127 | |
| Nuclear Repulsion | 18.95786512 | Eh |
| MP2 Energy | -92.7962906 | Eh |
| Dispersion correction | -0.000400673 | Eh |
Report data
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