GENERAL INFO
| Title: | /Testing_functionals_for_UV 1_B3LYP_Close_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/321404 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Dietrich, Fabian |
| Formula: | C18H12O3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.352726 |
| C1 | H22 | 1.081894 |
| C1 | C2 | 1.446379 |
| C2 | H23 | 1.081786 |
| C2 | C3 | 1.339109 |
| C3 | C4 | 1.498331 |
| C3 | H24 | 1.081337 |
| C4 | C5 | 1.524743 |
| C4 | C15 | 1.555738 |
| C4 | H25 | 1.104589 |
| C5 | C7 | 1.360777 |
| C5 | C6 | 1.433675 |
| C6 | H26 | 1.082571 |
| C7 | H27 | 1.080910 |
| C7 | C8 | 1.422733 |
| C8 | C11 | 1.350751 |
| C8 | C9 | 1.488247 |
| C9 | O13 | 1.192474 |
| C9 | O10 | 1.381258 |
| O10 | C12 | 1.412882 |
| C11 | C12 | 1.468620 |
| C11 | C15 | 1.495931 |
| C12 | O14 | 1.191500 |
| C15 | H28 | 1.099300 |
| C15 | C16 | 1.515375 |
| C16 | C17 | 1.394275 |
| C16 | C21 | 1.391348 |
| C17 | C18 | 1.387868 |
| C17 | H29 | 1.082789 |
| C18 | C19 | 1.391058 |
| C18 | H30 | 1.081739 |
| C19 | C20 | 1.388748 |
| C19 | H31 | 1.081585 |
| C20 | H32 | 1.081773 |
| C20 | C21 | 1.390395 |
| C21 | H33 | 1.082652 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -918.58198931 | Eh |
| Nuclear Repulsion | 1559.77290801 | Eh |
| Electronic Energy | -2478.35489731 | Eh |
| One Electron Energy | -4344.99300461 | Eh |
| Two Electron Energy | 1866.63810730 | Eh |
| Potential Energy | -1832.83785013 | Eh |
| Kinetic Energy | 914.25586082 | Eh |
| Virial Ratio | 2.00473186 | |
| Dispersion correction | -0.081588991 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.40476 | 10.96004 | -2.44472 |
| y | -11.14345 | 10.26799 | -0.87547 |
| z | 5.41306 | -4.55713 | 0.85593 |
| μ [Debye] | 6.94971 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -918.58198931 | Eh |
| Nuclear Repulsion | 1559.77290801 | Eh |
| Dispersion correction | -0.081588991 | Eh |
Report data
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