GENERAL INFO
| Title: | Cyflumetofen_CONF230_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347561 |
| 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 | 1.337208 |
| F2 | C27 | 1.338113 |
| F3 | C27 | 1.336115 |
| O4 | C21 | 1.310073 |
| O4 | C28 | 1.439937 |
| O5 | C20 | 1.198302 |
| O6 | C21 | 1.199199 |
| O7 | C32 | 1.405191 |
| O7 | C31 | 1.402505 |
| N8 | C23 | 1.148874 |
| C9 | C10 | 1.524071 |
| C9 | C13 | 1.533826 |
| C9 | C12 | 1.533553 |
| C9 | C11 | 1.527768 |
| C10 | C16 | 1.398185 |
| C10 | C17 | 1.389653 |
| C11 | H35 | 1.091758 |
| C11 | H33 | 1.091682 |
| C11 | H34 | 1.091376 |
| C12 | H37 | 1.092257 |
| C12 | H38 | 1.091109 |
| C12 | H36 | 1.091538 |
| C13 | H40 | 1.091754 |
| C13 | H39 | 1.092117 |
| C13 | H41 | 1.090937 |
| C14 | C23 | 1.458405 |
| C14 | C21 | 1.534294 |
| C14 | C20 | 1.563230 |
| C14 | C15 | 1.531110 |
| C15 | C19 | 1.383637 |
| C15 | C18 | 1.393977 |
| C16 | C18 | 1.381575 |
| C16 | H42 | 1.082933 |
| C17 | H43 | 1.081046 |
| C17 | C19 | 1.390504 |
| C18 | H44 | 1.082302 |
| C19 | H45 | 1.082259 |
| C20 | C22 | 1.489955 |
| C22 | C25 | 1.390881 |
| C22 | C24 | 1.404760 |
| C24 | C27 | 1.507967 |
| C24 | C26 | 1.387473 |
| C25 | C29 | 1.385579 |
| C25 | H46 | 1.081602 |
| C26 | H47 | 1.080673 |
| C26 | C30 | 1.387713 |
| C28 | H49 | 1.088556 |
| C28 | H48 | 1.090953 |
| C28 | C31 | 1.509551 |
| C29 | C30 | 1.381675 |
| C29 | H50 | 1.081575 |
| C30 | H51 | 1.081614 |
| C31 | H53 | 1.097727 |
| C31 | H52 | 1.100172 |
| C32 | H56 | 1.089462 |
| C32 | H54 | 1.096982 |
| C32 | H55 | 1.096533 |
Solvation input
| CPCM Dielectric | -0.03824331Eh |
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 | -1584.35650680 | Eh |
| Nuclear Repulsion | 3443.60040035 | Eh |
| Electronic Energy | -5027.95690715 | Eh |
| One Electron Energy | -9018.51445799 | Eh |
| Two Electron Energy | 3990.55755084 | Eh |
| Potential Energy | -3162.24263217 | Eh |
| Kinetic Energy | 1577.88612537 | Eh |
| Virial Ratio | 2.00410066 | |
| Dispersion correction | -0.034093332 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 47.89099 | -48.74604 | -0.85505 |
| y | -23.41691 | 22.38807 | -1.02884 |
| z | -28.48892 | 26.03620 | -2.45272 |
| μ [Debye] | 7.10134 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.3565068 | Eh |
| Final Single Point Energy | -1584.39060013 | |
| CPCM Dielectric | -0.03824331 | Eh |
| Nuclear Repulsion | 3443.60040035 | Eh |
| Dispersion correction | -0.034093332 | Eh |
Report data
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