GENERAL INFO
| Title: | Cyflumetofen_CONF53_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347512 |
| 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 | 1.337204 |
| F2 | C27 | 1.334228 |
| F3 | C27 | 1.339175 |
| O4 | C21 | 1.311277 |
| O4 | C28 | 1.441399 |
| O5 | C20 | 1.199050 |
| O6 | C21 | 1.195952 |
| O7 | C31 | 1.403068 |
| O7 | C32 | 1.409159 |
| N8 | C23 | 1.148773 |
| C9 | C10 | 1.523907 |
| C9 | C13 | 1.533757 |
| C9 | C12 | 1.533938 |
| C9 | C11 | 1.527495 |
| C10 | C16 | 1.397835 |
| C10 | C17 | 1.390501 |
| C11 | H34 | 1.091619 |
| C11 | H35 | 1.091422 |
| C11 | H33 | 1.091862 |
| C12 | H36 | 1.091725 |
| C12 | H38 | 1.091051 |
| C12 | H37 | 1.092152 |
| C13 | H40 | 1.090851 |
| C13 | H41 | 1.092121 |
| C13 | H39 | 1.091848 |
| C14 | C21 | 1.550489 |
| C14 | C15 | 1.523045 |
| C14 | C23 | 1.459042 |
| C14 | C20 | 1.556157 |
| C15 | C19 | 1.385726 |
| C15 | C18 | 1.393541 |
| C16 | H42 | 1.082747 |
| C16 | C18 | 1.380975 |
| C17 | H43 | 1.081297 |
| C17 | C19 | 1.390539 |
| C18 | H44 | 1.081908 |
| C19 | H45 | 1.082909 |
| C20 | C22 | 1.493760 |
| C22 | C24 | 1.401482 |
| C22 | C25 | 1.390450 |
| C24 | C26 | 1.386849 |
| C24 | C27 | 1.502673 |
| C25 | C29 | 1.386231 |
| C25 | H46 | 1.081175 |
| C26 | C30 | 1.387236 |
| C26 | H47 | 1.080893 |
| C28 | C31 | 1.516080 |
| C28 | H48 | 1.090564 |
| C28 | H49 | 1.089586 |
| C29 | C30 | 1.382711 |
| C29 | H50 | 1.081581 |
| C30 | H51 | 1.081595 |
| C31 | H53 | 1.099358 |
| C31 | H52 | 1.092839 |
| C32 | H54 | 1.095954 |
| C32 | H55 | 1.094487 |
| C32 | H56 | 1.090644 |
Solvation input
| CPCM Dielectric | -0.03390988Eh |
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 | -1584.35654998 | Eh |
| Nuclear Repulsion | 3403.60682727 | Eh |
| Electronic Energy | -4987.96337725 | Eh |
| One Electron Energy | -8937.34804597 | Eh |
| Two Electron Energy | 3949.38466872 | Eh |
| Potential Energy | -3162.24377299 | Eh |
| Kinetic Energy | 1577.88722300 | Eh |
| Virial Ratio | 2.00409999 | |
| Dispersion correction | -0.032892868 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.25064 | -52.56736 | 1.68328 |
| y | -16.19919 | 16.91436 | 0.71517 |
| z | 5.10198 | -3.19894 | 1.90304 |
| μ [Debye] | 6.70884 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35654998 | Eh |
| Final Single Point Energy | -1584.38944285 | |
| CPCM Dielectric | -0.03390988 | Eh |
| Nuclear Repulsion | 3403.60682727 | Eh |
| Dispersion correction | -0.032892868 | Eh |
Report data
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