GENERAL INFO
| Title: | CH2_c-2_m1_53350283_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471763 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | CH2 |
| Calculation type: | Single point |
| Method: | CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.187745 |
| C1 | H3 | 1.188085 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -38.69003337 | Eh |
| Nuclear Repulsion | 5.64641379 | Eh |
| Electronic Energy | -44.33644716 | Eh |
| One Electron Energy | -65.17473001 | Eh |
| Two Electron Energy | 20.83828285 | Eh |
| Potential Energy | -77.43347278 | Eh |
| Kinetic Energy | 38.74343941 | Eh |
| Virial Ratio | 1.99862155 | |
| CCSD Energy | -38.95108458 | Eh |
| CCSD(T) Energy | -39.00420583 | Eh |
| T1 diagnostic | 0.227984245 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -2 |
Dipole moment MDCI
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.44861 | -0.38899 | 0.05962 |
| y | 0.32447 | -0.28544 | 0.03903 |
| z | -1.15714 | 1.01133 | -0.14581 |
| μ [Debye] | 0.41251 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -38.69003337 | Eh |
| Final Single Point Energy | -39.00420583 | Eh |
| Nuclear Repulsion | 5.64641379 | Eh |
| CCSD Energy | -38.95108458 | Eh |
| CCSD(T) Energy | -39.00420583 | Eh |
Report data
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