GENERAL INFO
| Title: | 4b-F_gas_opt |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/330930 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | C25H27FO6 |
| Calculation type: | Geometry optimization |
| Method: | DFT ( r2scan-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C32 | 1.390970 |
| C1 | C2 | 1.391276 |
| C1 | H33 | 1.086299 |
| C2 | C29 | 1.394331 |
| C2 | C3 | 1.528106 |
| C3 | F16 | 1.433350 |
| C3 | C4 | 1.527914 |
| C3 | C17 | 1.530395 |
| C4 | C13 | 1.407819 |
| C4 | C5 | 1.408818 |
| C5 | C8 | 1.393593 |
| C5 | O6 | 1.359642 |
| O6 | C7 | 1.420625 |
| C7 | H34 | 1.091876 |
| C7 | H35 | 1.098173 |
| C7 | H36 | 1.098512 |
| C8 | H37 | 1.081463 |
| C8 | C9 | 1.390633 |
| C9 | C12 | 1.390136 |
| C9 | O10 | 1.365635 |
| O10 | C11 | 1.422070 |
| C11 | H39 | 1.091503 |
| C11 | H38 | 1.098584 |
| C11 | H40 | 1.098644 |
| C12 | C13 | 1.400493 |
| C12 | H41 | 1.079425 |
| C13 | O14 | 1.356620 |
| O14 | C15 | 1.419065 |
| C15 | H42 | 1.098754 |
| C15 | H44 | 1.091358 |
| C15 | H43 | 1.098800 |
| C17 | C18 | 1.406673 |
| C17 | C26 | 1.406912 |
| C18 | O19 | 1.358695 |
| C18 | C21 | 1.398855 |
| O19 | C20 | 1.418534 |
| C20 | H47 | 1.091546 |
| C20 | H45 | 1.099176 |
| C20 | H46 | 1.098709 |
| C21 | H48 | 1.079586 |
| C21 | C22 | 1.391601 |
| C22 | O23 | 1.366594 |
| C22 | C25 | 1.389531 |
| O23 | C24 | 1.421538 |
| C24 | H51 | 1.091565 |
| C24 | H50 | 1.098943 |
| C24 | H49 | 1.098520 |
| C25 | C26 | 1.394543 |
| C25 | H52 | 1.081756 |
| C26 | O27 | 1.357703 |
| O27 | C28 | 1.420833 |
| C28 | H54 | 1.097955 |
| C28 | H53 | 1.091893 |
| C28 | H55 | 1.098603 |
| C29 | C30 | 1.389543 |
| C29 | H56 | 1.085334 |
| C30 | C31 | 1.393036 |
| C30 | H57 | 1.086845 |
| C31 | H58 | 1.086589 |
| C31 | C32 | 1.391566 |
| C32 | H59 | 1.086775 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1519.73810261 | Eh |
| Nuclear Repulsion | 3537.75098268 | Eh |
| Electronic Energy | -5057.48908529 | Eh |
| One Electron Energy | -9116.90252440 | Eh |
| Two Electron Energy | 4059.41343912 | Eh |
| Potential Energy | -3032.90573798 | Eh |
| Kinetic Energy | 1513.16763537 | Eh |
| Virial Ratio | 2.00434219 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.31337 | -0.14989 | 0.16348 |
| y | 7.89756 | -7.03712 | 0.86044 |
| z | 2.65452 | -1.98150 | 0.67302 |
| μ [Debye] | 2.80756 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1519.73810261 | Eh |
| Final Single Point Energy | -1519.73434769 | |
| Nuclear Repulsion | 3537.75098268 | Eh |
Report data
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