GENERAL INFO
| Title: | Cyflumetofen_CONF175_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347709 |
| 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 | 1.333122 |
| F2 | C27 | 1.336604 |
| F3 | C27 | 1.336706 |
| O4 | C28 | 1.427009 |
| O4 | C21 | 1.318365 |
| O5 | C20 | 1.196262 |
| O6 | C21 | 1.191277 |
| O7 | C32 | 1.403075 |
| O7 | C31 | 1.394031 |
| N8 | C23 | 1.148938 |
| C9 | C12 | 1.534249 |
| C9 | C11 | 1.528739 |
| C9 | C10 | 1.523774 |
| C9 | C13 | 1.534470 |
| C10 | C17 | 1.394238 |
| C10 | C16 | 1.390979 |
| C11 | H35 | 1.090791 |
| C11 | H33 | 1.091214 |
| C11 | H34 | 1.091331 |
| C12 | H36 | 1.091781 |
| C12 | H38 | 1.090985 |
| C12 | H37 | 1.090394 |
| C13 | H41 | 1.090745 |
| C13 | H40 | 1.091762 |
| C13 | H39 | 1.090396 |
| C14 | C23 | 1.459460 |
| C14 | C21 | 1.545871 |
| C14 | C20 | 1.556175 |
| C14 | C15 | 1.522358 |
| C15 | C19 | 1.389663 |
| C15 | C18 | 1.388565 |
| C16 | H42 | 1.080660 |
| C16 | C18 | 1.385998 |
| C17 | H43 | 1.082857 |
| C17 | C19 | 1.383851 |
| C18 | H44 | 1.081081 |
| C19 | H45 | 1.082251 |
| C20 | C22 | 1.497679 |
| C22 | C24 | 1.397938 |
| C22 | C25 | 1.390574 |
| C24 | C26 | 1.387080 |
| C24 | C27 | 1.505436 |
| C25 | C29 | 1.385169 |
| C25 | H46 | 1.080834 |
| C26 | C30 | 1.385865 |
| C26 | H47 | 1.080514 |
| C28 | H48 | 1.091118 |
| C28 | C31 | 1.518350 |
| C28 | H49 | 1.090488 |
| C29 | C30 | 1.382458 |
| C29 | H50 | 1.081450 |
| C30 | H51 | 1.081378 |
| C31 | H53 | 1.101502 |
| C31 | H52 | 1.092500 |
| C32 | H55 | 1.094266 |
| C32 | H54 | 1.097753 |
| C32 | H56 | 1.088773 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33362049 | Eh |
| Nuclear Repulsion | 3401.58040495 | Eh |
| Electronic Energy | -4985.91402544 | Eh |
| One Electron Energy | -8933.18946937 | Eh |
| Two Electron Energy | 3947.27544393 | Eh |
| Potential Energy | -3162.30276822 | Eh |
| Kinetic Energy | 1577.96914774 | Eh |
| Virial Ratio | 2.00403333 | |
| Dispersion correction | -0.032203092 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 58.62637 | -57.57934 | 1.04703 |
| y | -18.59148 | 18.87925 | 0.28777 |
| z | -6.43502 | 6.88224 | 0.44722 |
| μ [Debye] | 2.98495 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33362049 | Eh |
| Final Single Point Energy | -1584.36582358 | |
| Nuclear Repulsion | 3401.58040495 | Eh |
| Dispersion correction | -0.032203092 | Eh |
Report data
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