GENERAL INFO
| Title: | Cyflumetofen_CONF541_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347408 |
| 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 | 1.337930 |
| F2 | C27 | 1.333513 |
| F3 | C27 | 1.341233 |
| O4 | C21 | 1.311911 |
| O4 | C28 | 1.441142 |
| O5 | C20 | 1.200930 |
| O6 | C21 | 1.197150 |
| O7 | C32 | 1.408910 |
| O7 | C31 | 1.406798 |
| N8 | C23 | 1.149978 |
| C9 | C11 | 1.533798 |
| C9 | C12 | 1.533328 |
| C9 | C10 | 1.523242 |
| C9 | C13 | 1.526933 |
| C10 | C16 | 1.390537 |
| C10 | C17 | 1.397707 |
| C11 | H35 | 1.090938 |
| C11 | H33 | 1.091895 |
| C11 | H34 | 1.091479 |
| C12 | H38 | 1.090610 |
| C12 | H36 | 1.091809 |
| C12 | H37 | 1.091351 |
| C13 | H40 | 1.091091 |
| C13 | H41 | 1.091357 |
| C13 | H39 | 1.091538 |
| C14 | C21 | 1.544628 |
| C14 | C15 | 1.522196 |
| C14 | C20 | 1.555512 |
| C14 | C23 | 1.457640 |
| C15 | C18 | 1.385706 |
| C15 | C19 | 1.393953 |
| C16 | H42 | 1.080958 |
| C16 | C18 | 1.389780 |
| C17 | H43 | 1.082695 |
| C17 | C19 | 1.381998 |
| C18 | H44 | 1.082363 |
| C19 | H45 | 1.081976 |
| C20 | C22 | 1.492269 |
| C22 | C24 | 1.402033 |
| C22 | C25 | 1.389928 |
| C24 | C26 | 1.386115 |
| C24 | C27 | 1.502837 |
| C25 | C29 | 1.386988 |
| C25 | H46 | 1.080673 |
| C26 | C30 | 1.387907 |
| C26 | H47 | 1.080737 |
| C28 | H48 | 1.088351 |
| C28 | C31 | 1.506606 |
| C28 | H49 | 1.089607 |
| C29 | C30 | 1.382623 |
| C29 | H50 | 1.081182 |
| C30 | H51 | 1.081377 |
| C31 | H53 | 1.098314 |
| C31 | H52 | 1.097550 |
| C32 | H55 | 1.095230 |
| C32 | H54 | 1.095275 |
| C32 | H56 | 1.088686 |
Solvation input
| CPCM Dielectric | -0.04493534Eh |
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 | -1584.34872084 | Eh |
| Nuclear Repulsion | 3445.90443867 | Eh |
| Electronic Energy | -5030.25315951 | Eh |
| One Electron Energy | -9023.74900218 | Eh |
| Two Electron Energy | 3993.49584267 | Eh |
| Potential Energy | -3162.24532529 | Eh |
| Kinetic Energy | 1577.89660445 | Eh |
| Virial Ratio | 2.00408906 | |
| Dispersion correction | -0.033320465 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.44216 | -52.72955 | 1.71261 |
| y | 5.00355 | -3.45006 | 1.55349 |
| z | -6.33394 | 6.94104 | 0.60710 |
| μ [Debye] | 6.07639 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34872084 | Eh |
| Final Single Point Energy | -1584.38204131 | |
| CPCM Dielectric | -0.04493534 | Eh |
| Nuclear Repulsion | 3445.90443867 | Eh |
| Dispersion correction | -0.033320465 | Eh |
Report data
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