GENERAL INFO
| Title: | Cyflumetofen_CONF797_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347375 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H24F3NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C27 | 1.336528 |
| F2 | C27 | 1.331568 |
| F3 | C27 | 1.345477 |
| O4 | C28 | 1.440215 |
| O4 | C21 | 1.306158 |
| O5 | C20 | 1.198364 |
| O6 | C21 | 1.201131 |
| O7 | C32 | 1.409293 |
| O7 | C31 | 1.406231 |
| N8 | C23 | 1.149598 |
| C9 | C10 | 1.522804 |
| C9 | C11 | 1.533513 |
| C9 | C13 | 1.533595 |
| C9 | C12 | 1.526820 |
| C10 | C16 | 1.396889 |
| C10 | C17 | 1.390464 |
| C11 | H33 | 1.091501 |
| C11 | H34 | 1.091804 |
| C11 | H35 | 1.090801 |
| C12 | H36 | 1.091047 |
| C12 | H37 | 1.091442 |
| C12 | H38 | 1.091478 |
| C13 | H39 | 1.090771 |
| C13 | H41 | 1.091962 |
| C13 | H40 | 1.091764 |
| C14 | C23 | 1.461460 |
| C14 | C15 | 1.537841 |
| C14 | C20 | 1.552229 |
| C14 | C21 | 1.541666 |
| C15 | C18 | 1.393193 |
| C15 | C19 | 1.386394 |
| C16 | C18 | 1.382428 |
| C16 | H42 | 1.082768 |
| C17 | H43 | 1.081019 |
| C17 | C19 | 1.389512 |
| C18 | H44 | 1.080698 |
| C19 | H45 | 1.082167 |
| C20 | C22 | 1.496070 |
| C22 | C25 | 1.388687 |
| C22 | C24 | 1.397065 |
| C24 | C27 | 1.499490 |
| C24 | C26 | 1.386300 |
| C25 | C29 | 1.387088 |
| C25 | H46 | 1.082139 |
| C26 | C30 | 1.387493 |
| C26 | H47 | 1.081072 |
| C28 | C31 | 1.506330 |
| C28 | H48 | 1.088162 |
| C28 | H49 | 1.089322 |
| C29 | C30 | 1.384288 |
| C29 | H50 | 1.081272 |
| C30 | H51 | 1.081226 |
| C31 | H52 | 1.098167 |
| C31 | H53 | 1.098066 |
| C32 | H56 | 1.089167 |
| C32 | H54 | 1.095869 |
| C32 | H55 | 1.095381 |
Solvation input
| CPCM Dielectric | -0.04885660Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.34434205 | Eh |
| Nuclear Repulsion | 3459.74950816 | Eh |
| Electronic Energy | -5044.09385022 | Eh |
| One Electron Energy | -9050.81681843 | Eh |
| Two Electron Energy | 4006.72296821 | Eh |
| Potential Energy | -3162.25474453 | Eh |
| Kinetic Energy | 1577.91040248 | Eh |
| Virial Ratio | 2.00407751 | |
| Dispersion correction | -0.035252386 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 73.30736 | -69.81390 | 3.49346 |
| y | -9.57965 | 11.40765 | 1.82800 |
| z | -13.98934 | 13.56741 | -0.42193 |
| μ [Debye] | 10.07907 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34434205 | Eh |
| Final Single Point Energy | -1584.37959444 | |
| CPCM Dielectric | -0.0488566 | Eh |
| Nuclear Repulsion | 3459.74950816 | Eh |
| Dispersion correction | -0.035252386 | Eh |
Report data
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