GENERAL INFO
| Title: | Cyflumetofen_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347578 |
| 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 | 1.335906 |
| F2 | C27 | 1.339992 |
| F3 | C27 | 1.335821 |
| O4 | C21 | 1.309159 |
| O4 | C28 | 1.439733 |
| O5 | C20 | 1.196844 |
| O6 | C21 | 1.199205 |
| O7 | C31 | 1.400893 |
| O7 | C32 | 1.408058 |
| N8 | C23 | 1.148505 |
| C9 | C10 | 1.523342 |
| C9 | C11 | 1.533601 |
| C9 | C13 | 1.533620 |
| C9 | C12 | 1.527883 |
| C10 | C17 | 1.397576 |
| C10 | C16 | 1.389326 |
| C11 | H33 | 1.091729 |
| C11 | H34 | 1.092329 |
| C11 | H35 | 1.091052 |
| C12 | H38 | 1.091766 |
| C12 | H37 | 1.091334 |
| C12 | H36 | 1.091705 |
| C13 | H41 | 1.091026 |
| C13 | H40 | 1.092135 |
| C13 | H39 | 1.091834 |
| C14 | C21 | 1.536584 |
| C14 | C23 | 1.460228 |
| C14 | C15 | 1.531243 |
| C14 | C20 | 1.566476 |
| C15 | C18 | 1.386741 |
| C15 | C19 | 1.394185 |
| C16 | C18 | 1.389585 |
| C16 | H42 | 1.081021 |
| C17 | H43 | 1.082908 |
| C17 | C19 | 1.382032 |
| C18 | H44 | 1.082226 |
| C19 | H45 | 1.079504 |
| C20 | C22 | 1.494573 |
| C22 | C24 | 1.404419 |
| C22 | C25 | 1.390701 |
| C24 | C26 | 1.386373 |
| C24 | C27 | 1.505397 |
| C25 | H46 | 1.080477 |
| C25 | C29 | 1.386970 |
| C26 | C30 | 1.387824 |
| C26 | H47 | 1.080711 |
| C28 | C31 | 1.512957 |
| C28 | H48 | 1.089637 |
| C28 | H49 | 1.089996 |
| C29 | H50 | 1.081548 |
| C29 | C30 | 1.380646 |
| C30 | H51 | 1.081518 |
| C31 | H52 | 1.092325 |
| C31 | H53 | 1.099265 |
| C32 | H55 | 1.090001 |
| C32 | H54 | 1.094210 |
| C32 | H56 | 1.096439 |
Solvation input
| CPCM Dielectric | -0.03604942Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.35552002 | Eh |
| Nuclear Repulsion | 3480.55948386 | Eh |
| Electronic Energy | -5064.91500388 | Eh |
| One Electron Energy | -9091.83142473 | Eh |
| Two Electron Energy | 4026.91642085 | Eh |
| Potential Energy | -3162.24257918 | Eh |
| Kinetic Energy | 1577.88705916 | Eh |
| Virial Ratio | 2.00409944 | |
| Dispersion correction | -0.035347032 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.98114 | -38.90702 | -0.92588 |
| y | -16.25780 | 16.23337 | -0.02443 |
| z | -17.03351 | 14.23265 | -2.80086 |
| μ [Debye] | 7.49838 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35552002 | Eh |
| Final Single Point Energy | -1584.39086705 | |
| CPCM Dielectric | -0.03604942 | Eh |
| Nuclear Repulsion | 3480.55948386 | Eh |
| Dispersion correction | -0.035347032 | Eh |
Report data
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