GENERAL INFO
| Title: | Cyflumetofen_CONF417_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347671 |
| 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 | 1.338092 |
| F2 | C27 | 1.337396 |
| F3 | C27 | 1.329716 |
| O4 | C21 | 1.320128 |
| O4 | C28 | 1.429180 |
| O5 | C20 | 1.193040 |
| O6 | C21 | 1.194979 |
| O7 | C32 | 1.398516 |
| O7 | C31 | 1.395507 |
| N8 | C23 | 1.148964 |
| C9 | C10 | 1.523394 |
| C9 | C13 | 1.534077 |
| C9 | C12 | 1.528704 |
| C9 | C11 | 1.534312 |
| C10 | C16 | 1.390297 |
| C10 | C17 | 1.393692 |
| C11 | H34 | 1.090388 |
| C11 | H35 | 1.091379 |
| C11 | H33 | 1.091791 |
| C12 | H37 | 1.091162 |
| C12 | H36 | 1.090799 |
| C12 | H38 | 1.091650 |
| C13 | H40 | 1.090653 |
| C13 | H41 | 1.091791 |
| C13 | H39 | 1.090239 |
| C14 | C21 | 1.532942 |
| C14 | C23 | 1.459967 |
| C14 | C20 | 1.565711 |
| C14 | C15 | 1.529133 |
| C15 | C19 | 1.389797 |
| C15 | C18 | 1.387444 |
| C16 | C18 | 1.385004 |
| C16 | H42 | 1.080627 |
| C17 | H43 | 1.082801 |
| C17 | C19 | 1.383876 |
| C18 | H44 | 1.078095 |
| C19 | H45 | 1.082186 |
| C20 | C22 | 1.498412 |
| C22 | C25 | 1.390610 |
| C22 | C24 | 1.402366 |
| C24 | C26 | 1.386738 |
| C24 | C27 | 1.508598 |
| C25 | H46 | 1.081159 |
| C25 | C29 | 1.386214 |
| C26 | C30 | 1.386857 |
| C26 | H47 | 1.080146 |
| C28 | H49 | 1.091021 |
| C28 | C31 | 1.511167 |
| C28 | H48 | 1.088941 |
| C29 | H50 | 1.081309 |
| C29 | C30 | 1.380819 |
| C30 | H51 | 1.081381 |
| C31 | H53 | 1.101651 |
| C31 | H52 | 1.099287 |
| C32 | H55 | 1.097834 |
| C32 | H54 | 1.097233 |
| C32 | H56 | 1.089213 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.33093162 | Eh |
| Nuclear Repulsion | 3483.22171586 | Eh |
| Electronic Energy | -5067.55264748 | Eh |
| One Electron Energy | -9095.89034380 | Eh |
| Two Electron Energy | 4028.33769632 | Eh |
| Potential Energy | -3162.30496118 | Eh |
| Kinetic Energy | 1577.97402955 | Eh |
| Virial Ratio | 2.00402852 | |
| Dispersion correction | -0.035163360 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 48.77508 | -49.33715 | -0.56207 |
| y | -18.88962 | 18.60222 | -0.28740 |
| z | -25.54930 | 23.71110 | -1.83820 |
| μ [Debye] | 4.94018 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.33093162 | Eh |
| Final Single Point Energy | -1584.36609498 | |
| Nuclear Repulsion | 3483.22171586 | Eh |
| Dispersion correction | -0.035163360 | Eh |
Report data
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