GENERAL INFO
| Title: | Cyflumetofen_CONF274_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347434 |
| 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 | 1.336676 |
| F2 | C27 | 1.333338 |
| F3 | C27 | 1.341833 |
| O4 | C28 | 1.443387 |
| O4 | C21 | 1.305010 |
| O5 | C20 | 1.199406 |
| O6 | C21 | 1.201848 |
| O7 | C32 | 1.412953 |
| O7 | C31 | 1.407110 |
| N8 | C23 | 1.149593 |
| C9 | C10 | 1.522665 |
| C9 | C11 | 1.532832 |
| C9 | C13 | 1.534544 |
| C9 | C12 | 1.527221 |
| C10 | C16 | 1.396677 |
| C10 | C17 | 1.391160 |
| C11 | H35 | 1.091481 |
| C11 | H33 | 1.091614 |
| C11 | H34 | 1.090503 |
| C12 | H38 | 1.091139 |
| C12 | H37 | 1.091597 |
| C12 | H36 | 1.091293 |
| C13 | H40 | 1.090980 |
| C13 | H39 | 1.092086 |
| C13 | H41 | 1.091951 |
| C14 | C15 | 1.529899 |
| C14 | C23 | 1.460581 |
| C14 | C21 | 1.542148 |
| C14 | C20 | 1.555981 |
| C15 | C18 | 1.391586 |
| C15 | C19 | 1.387107 |
| C16 | C18 | 1.382727 |
| C16 | H42 | 1.082581 |
| C17 | H43 | 1.081189 |
| C17 | C19 | 1.389086 |
| C18 | H44 | 1.081404 |
| C19 | H45 | 1.082743 |
| C20 | C22 | 1.492155 |
| C22 | C25 | 1.390028 |
| C22 | C24 | 1.400802 |
| C24 | C27 | 1.503145 |
| C24 | C26 | 1.386655 |
| C25 | H46 | 1.081801 |
| C25 | C29 | 1.386372 |
| C26 | C30 | 1.387741 |
| C26 | H47 | 1.080820 |
| C28 | H48 | 1.088476 |
| C28 | H49 | 1.090105 |
| C28 | C31 | 1.516103 |
| C29 | C30 | 1.383028 |
| C29 | H50 | 1.081116 |
| C30 | H51 | 1.081139 |
| C31 | H53 | 1.091876 |
| C31 | H52 | 1.098346 |
| C32 | H54 | 1.093107 |
| C32 | H56 | 1.089789 |
| C32 | H55 | 1.095417 |
Solvation input
| CPCM Dielectric | -0.04520148Eh |
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 | -1584.34497316 | Eh |
| Nuclear Repulsion | 3427.29681432 | Eh |
| Electronic Energy | -5011.64178748 | Eh |
| One Electron Energy | -8984.27532871 | Eh |
| Two Electron Energy | 3972.63354123 | Eh |
| Potential Energy | -3162.23639962 | Eh |
| Kinetic Energy | 1577.89142646 | Eh |
| Virial Ratio | 2.00408998 | |
| Dispersion correction | -0.035143301 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 71.67035 | -68.51389 | 3.15646 |
| y | -10.00952 | 11.58431 | 1.57479 |
| z | -13.24473 | 14.10371 | 0.85898 |
| μ [Debye] | 9.22817 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34497316 | Eh |
| Final Single Point Energy | -1584.38011646 | |
| CPCM Dielectric | -0.04520148 | Eh |
| Nuclear Repulsion | 3427.29681432 | Eh |
| Dispersion correction | -0.035143301 | Eh |
Report data
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