GENERAL INFO
| Title: | CH_PWPB95_def2-QZVP__sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/469828 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | CH |
| Calculation type: | Single point |
| Method: | DFT ( PWPB95 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 2 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.120551 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -38.43242349 | Eh |
| Nuclear Repulsion | 2.83348254 | Eh |
| Electronic Energy | -41.26590603 | Eh |
| One Electron Energy | -56.65711425 | Eh |
| Two Electron Energy | 15.39120822 | Eh |
| Potential Energy | -76.76666813 | Eh |
| Kinetic Energy | 38.33424464 | Eh |
| Virial Ratio | 2.00256113 | |
| MP2 Energy | -38.46912944 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.96988 | 0.37642 | -0.59346 |
| y | 0.00000 | -0.00000 | -0.00000 |
| z | 0.00000 | -0.00000 | -0.00000 |
| μ [Debye] | 1.50847 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -38.43242349 | Eh |
| Final Single Point Energy | -38.46912944 | Eh |
| Nuclear Repulsion | 2.83348254 | Eh |
| <S^2> | 0.754 | (expected value: 0.75) |
| MP2 Energy | -38.46912944 | Eh |
Report data
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