GENERAL INFO
| Title: | /Alkenes/DLPNO-CCSDT Ethylene |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197844 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C2H4 |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C4 | 1.321768 |
| C1 | H3 | 1.083477 |
| C1 | H2 | 1.083477 |
| C4 | H6 | 1.083477 |
| C4 | H5 | 1.083477 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -78.06656211 | Eh |
| Nuclear Repulsion | 33.52193892 | Eh |
| Electronic Energy | -111.58850103 | Eh |
| One Electron Energy | -170.37589536 | Eh |
| Two Electron Energy | 58.78739433 | Eh |
| Potential Energy | -156.04044843 | Eh |
| Kinetic Energy | 77.97388632 | Eh |
| Virial Ratio | 2.00118855 | |
| DLPNO-CCSD(T) CCSD Energy | -78.4253542 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -78.43944584 | |
| T1 diagnostic | 0.010487673 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00000 | -0.00000 | 0.00000 |
| y | -0.00000 | 0.00000 | 0.00000 |
| z | 0.00000 | -0.00000 | 0.00000 |
| μ [Debye] | 0.00000 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -78.06656211 | Eh |
| Nuclear Repulsion | 33.52193892 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -78.4253542 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -78.43944584 |
Report data
This HTML file
