GENERAL INFO
| Title: | /Testing_functionals_for_UV 1_M062x_Open_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/321385 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Dietrich, Fabian |
| Formula: | C18H12O3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( M062X ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.386166 |
| C1 | H22 | 1.081454 |
| C1 | C2 | 1.388112 |
| C2 | H23 | 1.081431 |
| C2 | C3 | 1.389968 |
| C3 | C4 | 1.384936 |
| C3 | H24 | 1.081732 |
| C4 | C5 | 1.396721 |
| C4 | H25 | 1.082577 |
| C5 | C6 | 1.396097 |
| C5 | C7 | 1.465310 |
| C6 | H26 | 1.082809 |
| C7 | H27 | 1.086686 |
| C7 | C8 | 1.339436 |
| C8 | C9 | 1.490459 |
| C8 | C11 | 1.465389 |
| C9 | O13 | 1.186741 |
| C9 | O10 | 1.374591 |
| O10 | C12 | 1.379770 |
| C11 | C15 | 1.345044 |
| C11 | C12 | 1.491718 |
| C12 | O14 | 1.187269 |
| C15 | C16 | 1.461661 |
| C15 | H28 | 1.084572 |
| C16 | C17 | 1.400357 |
| C16 | C21 | 1.397934 |
| C17 | C18 | 1.384101 |
| C17 | H29 | 1.083671 |
| C18 | C19 | 1.388038 |
| C18 | H30 | 1.081310 |
| C19 | H31 | 1.081704 |
| C19 | C20 | 1.389300 |
| C20 | H32 | 1.081420 |
| C20 | C21 | 1.384461 |
| C21 | H33 | 1.077417 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -918.77719272 | Eh |
| Nuclear Repulsion | 1480.18775283 | Eh |
| Electronic Energy | -2398.96494555 | Eh |
| One Electron Energy | -4184.84466859 | Eh |
| Two Electron Energy | 1785.87972304 | Eh |
| Potential Energy | -1832.65565131 | Eh |
| Kinetic Energy | 913.87845859 | Eh |
| Virial Ratio | 2.00536038 | |
| Dispersion correction | -0.001962735 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.77271 | 11.56673 | -2.20599 |
| y | -10.88161 | 9.50983 | -1.37179 |
| z | 3.02601 | -2.44859 | 0.57742 |
| μ [Debye] | 6.76405 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -918.77719272 | Eh |
| Final Single Point Energy | -918.79232984 | |
| Nuclear Repulsion | 1480.18775283 | Eh |
| Dispersion correction | -0.001962735 | Eh |
Report data
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