GENERAL INFO
| Title: | CH_c-1_m1_53350272_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/471787 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | CH |
| Calculation type: | Single point |
| Method: | CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.151674 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -38.23299208 | Eh |
| Nuclear Repulsion | 2.75691096 | Eh |
| Electronic Energy | -40.98990304 | Eh |
| One Electron Energy | -58.53224996 | Eh |
| Two Electron Energy | 17.54234692 | Eh |
| Potential Energy | -76.42671510 | Eh |
| Kinetic Energy | 38.19372302 | Eh |
| Virial Ratio | 2.00102815 | |
| CCSD Energy | -38.44081991 | Eh |
| CCSD(T) Energy | -38.45053575 | Eh |
| T1 diagnostic | 0.011455004 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment MDCI
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.99682 | 0.55096 | -0.44586 |
| y | 0.00000 | -0.00000 | -0.00000 |
| z | 0.00000 | -0.00000 | -0.00000 |
| μ [Debye] | 1.13329 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -38.23299208 | Eh |
| Final Single Point Energy | -38.45053575 | Eh |
| Nuclear Repulsion | 2.75691096 | Eh |
| CCSD Energy | -38.44081991 | Eh |
| CCSD(T) Energy | -38.45053575 | Eh |
Report data
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