GENERAL INFO
| Title: | Cyflumetofen_CONF718_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347483 |
| 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 | 1.332706 |
| F2 | C27 | 1.345421 |
| F3 | C27 | 1.337634 |
| O4 | C21 | 1.305741 |
| O4 | C28 | 1.438273 |
| O5 | C20 | 1.196609 |
| O6 | C21 | 1.200678 |
| O7 | C32 | 1.405372 |
| O7 | C31 | 1.403598 |
| N8 | C23 | 1.148187 |
| C9 | C10 | 1.523195 |
| C9 | C13 | 1.533321 |
| C9 | C12 | 1.527719 |
| C9 | C11 | 1.533919 |
| C10 | C16 | 1.392068 |
| C10 | C17 | 1.395133 |
| C11 | H34 | 1.092128 |
| C11 | H35 | 1.090834 |
| C11 | H33 | 1.092231 |
| C12 | H36 | 1.091984 |
| C12 | H37 | 1.091428 |
| C12 | H38 | 1.091673 |
| C13 | H40 | 1.091098 |
| C13 | H39 | 1.092301 |
| C13 | H41 | 1.091850 |
| C14 | C15 | 1.537611 |
| C14 | C20 | 1.553886 |
| C14 | C21 | 1.539529 |
| C14 | C23 | 1.461989 |
| C15 | C18 | 1.388765 |
| C15 | C19 | 1.390809 |
| C16 | C18 | 1.388004 |
| C16 | H42 | 1.081229 |
| C17 | H43 | 1.082936 |
| C17 | C19 | 1.383664 |
| C18 | H44 | 1.081160 |
| C19 | H45 | 1.082122 |
| C20 | C22 | 1.497727 |
| C22 | C25 | 1.388700 |
| C22 | C24 | 1.396522 |
| C24 | C27 | 1.500962 |
| C24 | C26 | 1.387152 |
| C25 | C29 | 1.387122 |
| C25 | H46 | 1.082134 |
| C26 | C30 | 1.387361 |
| C26 | H47 | 1.081486 |
| C28 | H48 | 1.088895 |
| C28 | H49 | 1.090028 |
| C28 | C31 | 1.507215 |
| C29 | C30 | 1.384434 |
| C29 | H50 | 1.081905 |
| C30 | H51 | 1.081719 |
| C31 | H53 | 1.099421 |
| C31 | H52 | 1.098641 |
| C32 | H55 | 1.096908 |
| C32 | H54 | 1.096685 |
| C32 | H56 | 1.089899 |
Solvation input
| CPCM Dielectric | -0.03841221Eh |
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 | -1584.35563141 | Eh |
| Nuclear Repulsion | 3443.97157614 | Eh |
| Electronic Energy | -5028.32720755 | Eh |
| One Electron Energy | -9018.74526276 | Eh |
| Two Electron Energy | 3990.41805521 | Eh |
| Potential Energy | -3162.24991950 | Eh |
| Kinetic Energy | 1577.89428809 | Eh |
| Virial Ratio | 2.00409492 | |
| Dispersion correction | -0.034474680 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 73.15392 | -70.02939 | 3.12453 |
| y | -10.43803 | 11.27674 | 0.83872 |
| z | -14.52320 | 14.43976 | -0.08344 |
| μ [Debye] | 8.22580 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35563141 | Eh |
| Final Single Point Energy | -1584.39010609 | |
| CPCM Dielectric | -0.03841221 | Eh |
| Nuclear Repulsion | 3443.97157614 | Eh |
| Dispersion correction | -0.034474680 | Eh |
Report data
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