GENERAL INFO
| Title: | Cyflumetofen_CONF92_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347585 |
| 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 | 1.339794 |
| F2 | C27 | 1.333967 |
| F3 | C27 | 1.332093 |
| O4 | C21 | 1.320067 |
| O4 | C28 | 1.428316 |
| O5 | C20 | 1.192867 |
| O6 | C21 | 1.194993 |
| O7 | C32 | 1.398390 |
| O7 | C31 | 1.396000 |
| N8 | C23 | 1.149239 |
| C9 | C10 | 1.523808 |
| C9 | C13 | 1.534774 |
| C9 | C12 | 1.528423 |
| C9 | C11 | 1.534033 |
| C10 | C17 | 1.391324 |
| C10 | C16 | 1.392876 |
| C11 | H35 | 1.091808 |
| C11 | H33 | 1.090327 |
| C11 | H34 | 1.090909 |
| C12 | H38 | 1.091232 |
| C12 | H37 | 1.090850 |
| C12 | H36 | 1.091388 |
| C13 | H41 | 1.090704 |
| C13 | H39 | 1.091786 |
| C13 | H40 | 1.090301 |
| C14 | C21 | 1.533328 |
| C14 | C23 | 1.461258 |
| C14 | C15 | 1.528925 |
| C14 | C20 | 1.567667 |
| C15 | C18 | 1.390224 |
| C15 | C19 | 1.388410 |
| C16 | C18 | 1.383171 |
| C16 | H42 | 1.082769 |
| C17 | C19 | 1.386200 |
| C17 | H43 | 1.080744 |
| C18 | H44 | 1.082010 |
| C19 | H45 | 1.079282 |
| C20 | C22 | 1.499965 |
| C22 | C24 | 1.401870 |
| C22 | C25 | 1.391180 |
| C24 | C26 | 1.385638 |
| C24 | C27 | 1.507579 |
| C25 | H46 | 1.080106 |
| C25 | C29 | 1.386299 |
| C26 | H47 | 1.080375 |
| C26 | C30 | 1.386455 |
| C28 | C31 | 1.509135 |
| C28 | H49 | 1.089166 |
| C28 | H48 | 1.090854 |
| C29 | H50 | 1.081317 |
| C29 | C30 | 1.380781 |
| C30 | H51 | 1.081583 |
| C31 | H53 | 1.099472 |
| C31 | H52 | 1.101869 |
| C32 | H55 | 1.088627 |
| C32 | H54 | 1.097051 |
| C32 | H56 | 1.097941 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33132145 | Eh |
| Nuclear Repulsion | 3479.42526787 | Eh |
| Electronic Energy | -5063.75658932 | Eh |
| One Electron Energy | -9088.47201605 | Eh |
| Two Electron Energy | 4024.71542673 | Eh |
| Potential Energy | -3162.29538215 | Eh |
| Kinetic Energy | 1577.96406070 | Eh |
| Virial Ratio | 2.00403511 | |
| Dispersion correction | -0.035196483 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.77099 | -37.71939 | -0.94841 |
| y | -12.28319 | 12.01096 | -0.27223 |
| z | -14.85155 | 13.15289 | -1.69866 |
| μ [Debye] | 4.99321 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33132145 | Eh |
| Final Single Point Energy | -1584.36651793 | |
| Nuclear Repulsion | 3479.42526787 | Eh |
| Dispersion correction | -0.035196483 | Eh |
Report data
This HTML file
