GENERAL INFO
| Title: | Cyflumetofen_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347486 |
| 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 | 1.336096 |
| F2 | C27 | 1.338417 |
| F3 | C27 | 1.336854 |
| O4 | C21 | 1.309328 |
| O4 | C28 | 1.439761 |
| O5 | C20 | 1.197232 |
| O6 | C21 | 1.199794 |
| O7 | C31 | 1.402979 |
| O7 | C32 | 1.408371 |
| N8 | C23 | 1.149000 |
| C9 | C10 | 1.523806 |
| C9 | C13 | 1.533400 |
| C9 | C12 | 1.527557 |
| C9 | C11 | 1.533362 |
| C10 | C16 | 1.392680 |
| C10 | C17 | 1.394482 |
| C11 | H34 | 1.091140 |
| C11 | H33 | 1.092223 |
| C11 | H35 | 1.091837 |
| C12 | H38 | 1.091765 |
| C12 | H36 | 1.091345 |
| C12 | H37 | 1.091808 |
| C13 | H41 | 1.091846 |
| C13 | H39 | 1.092221 |
| C13 | H40 | 1.090995 |
| C14 | C15 | 1.530910 |
| C14 | C23 | 1.459151 |
| C14 | C21 | 1.533101 |
| C14 | C20 | 1.568147 |
| C15 | C19 | 1.388901 |
| C15 | C18 | 1.389734 |
| C16 | C18 | 1.385929 |
| C16 | H42 | 1.081037 |
| C17 | C19 | 1.385513 |
| C17 | H43 | 1.082823 |
| C18 | H44 | 1.080636 |
| C19 | H45 | 1.082192 |
| C20 | C22 | 1.491824 |
| C22 | C25 | 1.389606 |
| C22 | C24 | 1.402938 |
| C24 | C27 | 1.504413 |
| C24 | C26 | 1.386758 |
| C25 | C29 | 1.386452 |
| C25 | H46 | 1.081469 |
| C26 | H47 | 1.080913 |
| C26 | C30 | 1.387811 |
| C28 | H48 | 1.089378 |
| C28 | C31 | 1.513754 |
| C28 | H49 | 1.090272 |
| C29 | C30 | 1.381484 |
| C29 | H50 | 1.081389 |
| C30 | H51 | 1.081600 |
| C31 | H53 | 1.092825 |
| C31 | H52 | 1.098507 |
| C32 | H56 | 1.094231 |
| C32 | H55 | 1.090102 |
| C32 | H54 | 1.096320 |
Solvation input
| CPCM Dielectric | -0.03560196Eh |
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 | -1584.35675014 | Eh |
| Nuclear Repulsion | 3433.43140855 | Eh |
| Electronic Energy | -5017.78815869 | Eh |
| One Electron Energy | -8998.29565822 | Eh |
| Two Electron Energy | 3980.50749953 | Eh |
| Potential Energy | -3162.25250600 | Eh |
| Kinetic Energy | 1577.89575586 | Eh |
| Virial Ratio | 2.00409469 | |
| Dispersion correction | -0.033702999 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.99336 | -36.83825 | -0.84490 |
| y | -21.56009 | 20.11140 | -1.44869 |
| z | -18.65513 | 16.15255 | -2.50257 |
| μ [Debye] | 7.65727 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35675014 | Eh |
| Final Single Point Energy | -1584.39045314 | |
| CPCM Dielectric | -0.03560196 | Eh |
| Nuclear Repulsion | 3433.43140855 | Eh |
| Dispersion correction | -0.033702999 | Eh |
Report data
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