GENERAL INFO
| Title: | Cyflumetofen_CONF445_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347529 |
| 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 | 1.336446 |
| F2 | C27 | 1.334412 |
| F3 | C27 | 1.339538 |
| O4 | C21 | 1.310091 |
| O4 | C28 | 1.434903 |
| O5 | C20 | 1.199567 |
| O6 | C21 | 1.195298 |
| O7 | C32 | 1.408627 |
| O7 | C31 | 1.402478 |
| N8 | C23 | 1.148261 |
| C9 | C13 | 1.533591 |
| C9 | C12 | 1.527901 |
| C9 | C10 | 1.523458 |
| C9 | C11 | 1.533682 |
| C10 | C17 | 1.395421 |
| C10 | C16 | 1.392434 |
| C11 | H34 | 1.092073 |
| C11 | H33 | 1.091795 |
| C11 | H35 | 1.090932 |
| C12 | H36 | 1.091618 |
| C12 | H37 | 1.091838 |
| C12 | H38 | 1.091302 |
| C13 | H41 | 1.092286 |
| C13 | H40 | 1.091705 |
| C13 | H39 | 1.091166 |
| C14 | C21 | 1.549339 |
| C14 | C15 | 1.521307 |
| C14 | C23 | 1.459886 |
| C14 | C20 | 1.554248 |
| C15 | C19 | 1.390197 |
| C15 | C18 | 1.389231 |
| C16 | H42 | 1.081017 |
| C16 | C18 | 1.386613 |
| C17 | H43 | 1.082879 |
| C17 | C19 | 1.384480 |
| C18 | H44 | 1.081926 |
| C19 | H45 | 1.082706 |
| C20 | C22 | 1.492041 |
| C22 | C24 | 1.401602 |
| C22 | C25 | 1.390051 |
| C24 | C26 | 1.386814 |
| C24 | C27 | 1.503466 |
| C25 | C29 | 1.386645 |
| C25 | H46 | 1.081336 |
| C26 | C30 | 1.387566 |
| C26 | H47 | 1.080949 |
| C28 | C31 | 1.519517 |
| C28 | H48 | 1.091683 |
| C28 | H49 | 1.088562 |
| C29 | C30 | 1.382764 |
| C29 | H50 | 1.081552 |
| C30 | H51 | 1.081688 |
| C31 | H53 | 1.091140 |
| C31 | H52 | 1.099604 |
| C32 | H56 | 1.095290 |
| C32 | H55 | 1.089930 |
| C32 | H54 | 1.096612 |
Solvation input
| CPCM Dielectric | -0.03708115Eh |
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 | -1584.35628887 | Eh |
| Nuclear Repulsion | 3412.91356248 | Eh |
| Electronic Energy | -4997.26985134 | Eh |
| One Electron Energy | -8956.92117959 | Eh |
| Two Electron Energy | 3959.65132824 | Eh |
| Potential Energy | -3162.26892616 | Eh |
| Kinetic Energy | 1577.91263729 | Eh |
| Virial Ratio | 2.00408366 | |
| Dispersion correction | -0.032643092 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 52.09025 | -51.48604 | 0.60421 |
| y | -17.76399 | 18.33771 | 0.57372 |
| z | 2.33659 | -0.97918 | 1.35741 |
| μ [Debye] | 4.04839 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35628887 | Eh |
| Final Single Point Energy | -1584.38893196 | |
| CPCM Dielectric | -0.03708115 | Eh |
| Nuclear Repulsion | 3412.91356248 | Eh |
| Dispersion correction | -0.032643092 | Eh |
Report data
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