GENERAL INFO
| Title: | /Testing_functionals_for_UV 1_wB97x_Open_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/321366 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Dietrich, Fabian |
| Formula: | C18H12O3 |
| Calculation type: | Geometry optimization |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.388860 |
| C1 | H22 | 1.083652 |
| C1 | C2 | 1.388888 |
| C2 | H23 | 1.083644 |
| C2 | C3 | 1.390397 |
| C3 | C4 | 1.387113 |
| C3 | H24 | 1.083797 |
| C4 | C5 | 1.395965 |
| C4 | H25 | 1.083993 |
| C5 | C6 | 1.393905 |
| C5 | C7 | 1.477637 |
| C6 | H26 | 1.084324 |
| C7 | H27 | 1.087108 |
| C7 | C8 | 1.336270 |
| C8 | C9 | 1.490180 |
| C8 | C11 | 1.473152 |
| C9 | O13 | 1.190935 |
| C9 | O10 | 1.379669 |
| O10 | C12 | 1.387590 |
| C11 | C15 | 1.346500 |
| C11 | C12 | 1.489643 |
| C12 | O14 | 1.192391 |
| C15 | C16 | 1.464437 |
| C15 | H28 | 1.083667 |
| C16 | C17 | 1.403396 |
| C16 | C21 | 1.400073 |
| C17 | C18 | 1.384886 |
| C17 | H29 | 1.085137 |
| C18 | C19 | 1.389439 |
| C18 | H30 | 1.083528 |
| C19 | H31 | 1.083927 |
| C19 | C20 | 1.389910 |
| C20 | C21 | 1.386477 |
| C20 | H32 | 1.083653 |
| C21 | H33 | 1.077486 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -919.41613810 | Eh |
| Nuclear Repulsion | 1480.18775283 | Eh |
| Electronic Energy | -2399.60389093 | Eh |
| One Electron Energy | -4185.16490393 | Eh |
| Two Electron Energy | 1785.56101300 | Eh |
| Potential Energy | -1834.60185835 | Eh |
| Kinetic Energy | 915.18572025 | Eh |
| Virial Ratio | 2.00462247 | |
| Dispersion correction | -0.085085628 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.24302 | 12.04632 | -2.19670 |
| y | -11.73088 | 10.25579 | -1.47509 |
| z | 2.66532 | -2.19874 | 0.46658 |
| μ [Debye] | 6.82940 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -919.4161381 | Eh |
| Nuclear Repulsion | 1480.18775283 | Eh |
| Dispersion correction | -0.085085628 | Eh |
Report data
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