GENERAL INFO
| Title: | /Alkenes/DFT Ethylene |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197848 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C2H4 |
| Calculation type: | Geometry optimization Minimum |
| Method: |
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 | -78.59291371 | Eh |
| Nuclear Repulsion | 33.53153146 | Eh |
| Electronic Energy | -112.12444518 | Eh |
| One Electron Energy | -170.65721187 | Eh |
| Two Electron Energy | 58.53276669 | Eh |
| Potential Energy | -156.77899396 | Eh |
| Kinetic Energy | 78.18608024 | Eh |
| Virial Ratio | 2.00520340 | |
| Dispersion correction | -0.000256800 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
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 | -78.59291371 | Eh |
| Nuclear Repulsion | 33.53153146 | Eh |
| Zero point vibrational energy | 0.05140985 | Eh |
| Dispersion correction | -0.000256800 | Eh |
Report data
This HTML file
