GENERAL INFO
| Title: | /4-methylenecyclohexa-2,5-dien-1-one 4-methylenecyclohexa-2,5-dien-1-one_-_DFT |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197786 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | C7H6O |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( WB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.476942 |
| C1 | C2 | 1.334311 |
| C1 | H7 | 1.082594 |
| C2 | C3 | 1.461308 |
| C2 | H8 | 1.084483 |
| C3 | C4 | 1.461308 |
| C3 | C12 | 1.336826 |
| C4 | C5 | 1.334311 |
| C4 | H9 | 1.084483 |
| C5 | C6 | 1.476943 |
| C5 | H10 | 1.082594 |
| C6 | O11 | 1.214724 |
| C12 | H13 | 1.082859 |
| C12 | H14 | 1.082859 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -345.56018621 | Eh |
| Nuclear Repulsion | 323.56888650 | Eh |
| Electronic Energy | -669.12907271 | Eh |
| One Electron Energy | -1107.73948078 | Eh |
| Two Electron Energy | 438.61040806 | Eh |
| Potential Energy | -689.63530988 | Eh |
| Kinetic Energy | 344.07512367 | Eh |
| Virial Ratio | 2.00431610 | |
| Dispersion correction | -0.003360596 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.33863 | -4.54423 | 1.79441 |
| y | -0.00001 | 0.00000 | -0.00001 |
| z | 0.00024 | -0.00013 | 0.00011 |
| μ [Debye] | 4.56102 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -345.56018621 | Eh |
| Final Single Point Energy | -345.5635579 | |
| Nuclear Repulsion | 323.5688865 | Eh |
| Zero point vibrational energy | 0.11032384 | Eh |
| Dispersion correction | -0.003360596 | Eh |
Report data
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