GENERAL INFO
| Title: | Cyflumetofen_CONF562_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347640 |
| 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 | 1.334684 |
| F2 | C27 | 1.331755 |
| F3 | C27 | 1.338328 |
| O4 | C21 | 1.320322 |
| O4 | C28 | 1.429726 |
| O5 | C20 | 1.196681 |
| O6 | C21 | 1.191014 |
| O7 | C31 | 1.397042 |
| O7 | C32 | 1.398938 |
| N8 | C23 | 1.149201 |
| C9 | C13 | 1.534462 |
| C9 | C12 | 1.529081 |
| C9 | C10 | 1.523890 |
| C9 | C11 | 1.534185 |
| C10 | C17 | 1.393985 |
| C10 | C16 | 1.391132 |
| C11 | H34 | 1.091685 |
| C11 | H33 | 1.090689 |
| C11 | H35 | 1.090177 |
| C12 | H37 | 1.091187 |
| C12 | H38 | 1.091242 |
| C12 | H36 | 1.090846 |
| C13 | H41 | 1.091860 |
| C13 | H40 | 1.090908 |
| C13 | H39 | 1.090578 |
| C14 | C15 | 1.523059 |
| C14 | C21 | 1.548316 |
| C14 | C20 | 1.558208 |
| C14 | C23 | 1.460229 |
| C15 | C19 | 1.390468 |
| C15 | C18 | 1.388514 |
| C16 | H42 | 1.080806 |
| C16 | C18 | 1.385844 |
| C17 | H43 | 1.082885 |
| C17 | C19 | 1.383860 |
| C18 | H44 | 1.080826 |
| C19 | H45 | 1.082712 |
| C20 | C22 | 1.492654 |
| C22 | C25 | 1.390744 |
| C22 | C24 | 1.400172 |
| C24 | C26 | 1.387249 |
| C24 | C27 | 1.508832 |
| C25 | H46 | 1.081548 |
| C25 | C29 | 1.384134 |
| C26 | H47 | 1.080233 |
| C26 | C30 | 1.386141 |
| C28 | C31 | 1.518932 |
| C28 | H49 | 1.088663 |
| C28 | H48 | 1.090672 |
| C29 | C30 | 1.382330 |
| C29 | H50 | 1.081301 |
| C30 | H51 | 1.081426 |
| C31 | H53 | 1.100148 |
| C31 | H52 | 1.099573 |
| C32 | H55 | 1.097333 |
| C32 | H54 | 1.088927 |
| C32 | H56 | 1.097465 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33376161 | Eh |
| Nuclear Repulsion | 3337.57020199 | Eh |
| Electronic Energy | -4921.90396360 | Eh |
| One Electron Energy | -8804.73294082 | Eh |
| Two Electron Energy | 3882.82897722 | Eh |
| Potential Energy | -3162.28752306 | Eh |
| Kinetic Energy | 1577.95376145 | Eh |
| Virial Ratio | 2.00404321 | |
| Dispersion correction | -0.030572132 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.81142 | -53.70659 | 1.10483 |
| y | -24.29539 | 24.14123 | -0.15416 |
| z | -3.67471 | 4.82906 | 1.15434 |
| μ [Debye] | 4.08030 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33376161 | Eh |
| Final Single Point Energy | -1584.36433374 | |
| Nuclear Repulsion | 3337.57020199 | Eh |
| Dispersion correction | -0.030572132 | Eh |
Report data
This HTML file
