GENERAL INFO
| Title: | /Testing_functionals_for_UV 1_PBE_Open_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/321379 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Dietrich, Fabian |
| Formula: | C18H12O3 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C2 | 1.396633 |
| C1 | C6 | 1.392814 |
| C1 | H22 | 1.090281 |
| C2 | H23 | 1.090229 |
| C2 | C3 | 1.399189 |
| C3 | C4 | 1.391147 |
| C3 | H24 | 1.090449 |
| C4 | H25 | 1.089543 |
| C4 | C5 | 1.410197 |
| C5 | C7 | 1.456368 |
| C5 | C6 | 1.409805 |
| C6 | H26 | 1.091239 |
| C7 | H27 | 1.095404 |
| C7 | C8 | 1.361364 |
| C8 | C11 | 1.461507 |
| C8 | C9 | 1.487358 |
| C9 | O13 | 1.204052 |
| C9 | O10 | 1.398229 |
| O10 | C12 | 1.402869 |
| C11 | C15 | 1.369354 |
| C11 | C12 | 1.486244 |
| C12 | O14 | 1.206658 |
| C15 | C16 | 1.447427 |
| C15 | H28 | 1.093044 |
| C16 | C17 | 1.417444 |
| C16 | C21 | 1.413933 |
| C17 | C18 | 1.389299 |
| C17 | H29 | 1.091828 |
| C18 | C19 | 1.397801 |
| C18 | H30 | 1.090242 |
| C19 | H31 | 1.090539 |
| C19 | C20 | 1.398597 |
| C20 | C21 | 1.391016 |
| C20 | H32 | 1.090471 |
| C21 | H33 | 1.086865 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -918.04002168 | Eh |
| Nuclear Repulsion | 1480.18775283 | Eh |
| Electronic Energy | -2398.22777451 | Eh |
| One Electron Energy | -4186.13361323 | Eh |
| Two Electron Energy | 1787.90583872 | Eh |
| Potential Energy | -1832.12657899 | Eh |
| Kinetic Energy | 914.08655730 | Eh |
| Virial Ratio | 2.00432504 | |
| Dispersion correction | -0.044615190 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.25604 | 12.00173 | -2.25431 |
| y | -11.52855 | 9.87542 | -1.65312 |
| z | 1.61756 | -1.32913 | 0.28843 |
| μ [Debye] | 7.14327 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -918.04002168 | Eh |
| Final Single Point Energy | -918.09916737 | |
| Nuclear Repulsion | 1480.18775283 | Eh |
| Dispersion correction | -0.044615190 | Eh |
Report data
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