GENERAL INFO
| Title: | Cyflumetofen_CONF158_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347573 |
| 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 | 1.339719 |
| F2 | C27 | 1.335318 |
| F3 | C27 | 1.338081 |
| O4 | C28 | 1.441936 |
| O4 | C21 | 1.310434 |
| O5 | C20 | 1.198230 |
| O6 | C21 | 1.196204 |
| O7 | C32 | 1.406469 |
| O7 | C31 | 1.403371 |
| N8 | C23 | 1.148960 |
| C9 | C10 | 1.523493 |
| C9 | C13 | 1.527304 |
| C9 | C12 | 1.533844 |
| C9 | C11 | 1.533477 |
| C10 | C16 | 1.397794 |
| C10 | C17 | 1.389881 |
| C11 | H35 | 1.090970 |
| C11 | H34 | 1.091833 |
| C11 | H33 | 1.092189 |
| C12 | H38 | 1.092206 |
| C12 | H37 | 1.091143 |
| C12 | H36 | 1.091794 |
| C13 | H39 | 1.091353 |
| C13 | H41 | 1.091702 |
| C13 | H40 | 1.091816 |
| C14 | C23 | 1.461849 |
| C14 | C15 | 1.521172 |
| C14 | C21 | 1.549897 |
| C14 | C20 | 1.559742 |
| C15 | C19 | 1.384454 |
| C15 | C18 | 1.393588 |
| C16 | H42 | 1.082794 |
| C16 | C18 | 1.381373 |
| C17 | H43 | 1.081078 |
| C17 | C19 | 1.390166 |
| C18 | H44 | 1.082114 |
| C19 | H45 | 1.082888 |
| C20 | C22 | 1.495240 |
| C22 | C24 | 1.398838 |
| C22 | C25 | 1.390509 |
| C24 | C26 | 1.388161 |
| C24 | C27 | 1.502795 |
| C25 | C29 | 1.385554 |
| C25 | H46 | 1.081735 |
| C26 | H47 | 1.081213 |
| C26 | C30 | 1.386241 |
| C28 | H48 | 1.090229 |
| C28 | C31 | 1.507200 |
| C28 | H49 | 1.088711 |
| C29 | H50 | 1.081806 |
| C29 | C30 | 1.383780 |
| C30 | H51 | 1.081565 |
| C31 | H52 | 1.099306 |
| C31 | H53 | 1.098122 |
| C32 | H55 | 1.096394 |
| C32 | H56 | 1.089930 |
| C32 | H54 | 1.096279 |
Solvation input
| CPCM Dielectric | -0.03527942Eh |
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 | -1584.35621687 | Eh |
| Nuclear Repulsion | 3418.08492665 | Eh |
| Electronic Energy | -5002.44114352 | Eh |
| One Electron Energy | -8967.32290082 | Eh |
| Two Electron Energy | 3964.88175730 | Eh |
| Potential Energy | -3162.24412318 | Eh |
| Kinetic Energy | 1577.88790631 | Eh |
| Virial Ratio | 2.00409935 | |
| Dispersion correction | -0.032796300 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.12415 | -29.49878 | -1.37463 |
| y | -22.72269 | 21.90217 | -0.82053 |
| z | -10.21022 | 9.56697 | -0.64325 |
| μ [Debye] | 4.38536 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35621687 | Eh |
| Final Single Point Energy | -1584.38901317 | |
| CPCM Dielectric | -0.03527942 | Eh |
| Nuclear Repulsion | 3418.08492665 | Eh |
| Dispersion correction | -0.032796300 | Eh |
Report data
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