GENERAL INFO
| Title: | 1a |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486777 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Kiriakidi, Sofia |
| Formula: | C12H12O2 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( B97-3C ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C7 | 1.532099 |
| C1 | C4 | 1.487496 |
| C1 | C2 | 1.450050 |
| C1 | C3 | 1.489619 |
| C2 | O12 | 1.222473 |
| C2 | O11 | 1.348488 |
| C3 | C7 | 1.485031 |
| C3 | H5 | 1.085698 |
| C3 | H6 | 1.080225 |
| C4 | C7 | 1.484757 |
| C4 | H8 | 1.085529 |
| C4 | H9 | 1.080774 |
| C7 | C10 | 1.458274 |
| C10 | C17 | 1.398351 |
| C10 | C21 | 1.398441 |
| O11 | C13 | 1.441186 |
| C13 | H14 | 1.083425 |
| C13 | H16 | 1.086692 |
| C13 | H15 | 1.086762 |
| C17 | C18 | 1.385893 |
| C17 | H22 | 1.080486 |
| C18 | C19 | 1.388695 |
| C18 | H23 | 1.081796 |
| C19 | C20 | 1.388896 |
| C19 | H24 | 1.081655 |
| C20 | C21 | 1.385679 |
| C20 | H25 | 1.081815 |
| C21 | H26 | 1.080458 |
Solvation input
| CPCM Dielectric | -0.01511648236384Eh |
Parameters: |
|
| Epsilon | 36.7630 |
| Refrac | 1.3442 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| C | 2.0400 |
| H | 1.3200 |
| O | 1.8240 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -614.46928775421759 | Eh |
| Nuclear Repulsion | 860.87540998212069 | Eh |
| Electronic Energy | -1475.32958125397454 | Eh |
| One Electron Energy | -2542.66137682418184 | Eh |
| Two Electron Energy | 1067.33179557020730 | Eh |
| Potential Energy | -1226.46286531596525 | Eh |
| Kinetic Energy | 611.99357756174777 | Eh |
| Virial Ratio | 2.00404532054459 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.406545449 | 1.349002870 | -1.057542579 |
| y | -1.512891365 | 1.212082474 | -0.300808891 |
| z | 1.486669374 | -1.746619583 | -0.259950209 |
| μ [Debye] | 2.871732793 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -614.46928775 | Eh |
| Dispersion correction | -0.06478902 | Eh |
| Final Single Point Energy | -614.62053651 | Eh |
| CPCM Dielectric | -0.01511648 | Eh |
| Nuclear Repulsion | 860.87540998 | Eh |
| Zero point vibrational energy | 0.20834106 | Eh |
| Total enthalpy | -614.39871886 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.01700995 | Eh |
| Rotational entropy | 0.01494846 | Eh |
| Translational entropy | 0.019767 | Eh |
| Final entropy | 0.05172541 | Eh |
| Final Gibbs free energy | -614.45044426 | Eh |
Report data
This HTML file
