GENERAL INFO
| Title: | Cyflumetofen_CONF406_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347541 |
| 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 | 1.337320 |
| F2 | C27 | 1.334363 |
| F3 | C27 | 1.340691 |
| O4 | C28 | 1.438571 |
| O4 | C21 | 1.312674 |
| O5 | C20 | 1.199512 |
| O6 | C21 | 1.194198 |
| O7 | C31 | 1.401638 |
| O7 | C32 | 1.405534 |
| N8 | C23 | 1.148621 |
| C9 | C11 | 1.533513 |
| C9 | C13 | 1.527909 |
| C9 | C12 | 1.533569 |
| C9 | C10 | 1.523880 |
| C10 | C17 | 1.395594 |
| C10 | C16 | 1.392296 |
| C11 | H33 | 1.091077 |
| C11 | H34 | 1.092229 |
| C11 | H35 | 1.091892 |
| C12 | H38 | 1.092257 |
| C12 | H37 | 1.091045 |
| C12 | H36 | 1.091716 |
| C13 | H41 | 1.091369 |
| C13 | H39 | 1.091723 |
| C13 | H40 | 1.091709 |
| C14 | C15 | 1.522709 |
| C14 | C20 | 1.554612 |
| C14 | C23 | 1.458582 |
| C14 | C21 | 1.550198 |
| C15 | C18 | 1.389269 |
| C15 | C19 | 1.390082 |
| C16 | H42 | 1.081059 |
| C16 | C18 | 1.386572 |
| C17 | H43 | 1.082999 |
| C17 | C19 | 1.385004 |
| C18 | H44 | 1.082024 |
| C19 | H45 | 1.082736 |
| C20 | C22 | 1.493821 |
| C22 | C25 | 1.389961 |
| C22 | C24 | 1.400945 |
| C24 | C26 | 1.386550 |
| C24 | C27 | 1.502568 |
| C25 | H46 | 1.081133 |
| C25 | C29 | 1.386820 |
| C26 | H47 | 1.080993 |
| C26 | C30 | 1.387361 |
| C28 | H48 | 1.088725 |
| C28 | C31 | 1.507078 |
| C28 | H49 | 1.090422 |
| C29 | C30 | 1.382825 |
| C29 | H50 | 1.081596 |
| C30 | H51 | 1.081588 |
| C31 | H53 | 1.098656 |
| C31 | H52 | 1.099393 |
| C32 | H54 | 1.096580 |
| C32 | H55 | 1.096337 |
| C32 | H56 | 1.089880 |
Solvation input
| CPCM Dielectric | -0.03781373Eh |
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 | -1584.35883262 | Eh |
| Nuclear Repulsion | 3440.43866147 | Eh |
| Electronic Energy | -5024.79749409 | Eh |
| One Electron Energy | -9012.42284136 | Eh |
| Two Electron Energy | 3987.62534727 | Eh |
| Potential Energy | -3162.26138746 | Eh |
| Kinetic Energy | 1577.90255483 | Eh |
| Virial Ratio | 2.00409168 | |
| Dispersion correction | -0.032988653 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 54.90414 | -54.34179 | 0.56235 |
| y | 1.78937 | -0.27519 | 1.51418 |
| z | -7.16697 | 8.00568 | 0.83871 |
| μ [Debye] | 4.62609 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35883262 | Eh |
| Final Single Point Energy | -1584.39182128 | |
| CPCM Dielectric | -0.03781373 | Eh |
| Nuclear Repulsion | 3440.43866147 | Eh |
| Dispersion correction | -0.032988653 | Eh |
Report data
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