GENERAL INFO
| Title: | Cyflumetofen_CONF180_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347440 |
| 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 | 1.337111 |
| F2 | C27 | 1.334323 |
| F3 | C27 | 1.339319 |
| O4 | C21 | 1.310415 |
| O4 | C28 | 1.440914 |
| O5 | C20 | 1.201299 |
| O6 | C21 | 1.197235 |
| O7 | C32 | 1.411972 |
| O7 | C31 | 1.407373 |
| N8 | C23 | 1.150144 |
| C9 | C13 | 1.534203 |
| C9 | C10 | 1.522507 |
| C9 | C11 | 1.533577 |
| C9 | C12 | 1.527052 |
| C10 | C16 | 1.397454 |
| C10 | C17 | 1.390503 |
| C11 | H35 | 1.090662 |
| C11 | H34 | 1.091863 |
| C11 | H33 | 1.091591 |
| C12 | H36 | 1.091528 |
| C12 | H38 | 1.091215 |
| C12 | H37 | 1.091613 |
| C13 | H40 | 1.090839 |
| C13 | H39 | 1.091791 |
| C13 | H41 | 1.091702 |
| C14 | C15 | 1.522212 |
| C14 | C23 | 1.458032 |
| C14 | C21 | 1.548730 |
| C14 | C20 | 1.556076 |
| C15 | C19 | 1.386213 |
| C15 | C18 | 1.393790 |
| C16 | H42 | 1.082721 |
| C16 | C18 | 1.381264 |
| C17 | H43 | 1.081216 |
| C17 | C19 | 1.390243 |
| C18 | H44 | 1.081349 |
| C19 | H45 | 1.082543 |
| C20 | C22 | 1.488348 |
| C22 | C24 | 1.402335 |
| C22 | C25 | 1.390366 |
| C24 | C26 | 1.386658 |
| C24 | C27 | 1.504228 |
| C25 | C29 | 1.386165 |
| C25 | H46 | 1.081790 |
| C26 | H47 | 1.080834 |
| C26 | C30 | 1.387977 |
| C28 | H48 | 1.089984 |
| C28 | C31 | 1.513091 |
| C28 | H49 | 1.088855 |
| C29 | H50 | 1.081107 |
| C29 | C30 | 1.382923 |
| C30 | H51 | 1.081316 |
| C31 | H53 | 1.097725 |
| C31 | H52 | 1.092282 |
| C32 | H55 | 1.094112 |
| C32 | H54 | 1.095374 |
| C32 | H56 | 1.090138 |
Solvation input
| CPCM Dielectric | -0.04422871Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1584.34706311 | Eh |
| Nuclear Repulsion | 3393.54003147 | Eh |
| Electronic Energy | -4977.88709458 | Eh |
| One Electron Energy | -8918.60556877 | Eh |
| Two Electron Energy | 3940.71847419 | Eh |
| Potential Energy | -3162.23822578 | Eh |
| Kinetic Energy | 1577.89116267 | Eh |
| Virial Ratio | 2.00409147 | |
| Dispersion correction | -0.031867296 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 58.10542 | -57.19779 | 0.90763 |
| y | -19.99787 | 20.41762 | 0.41976 |
| z | -5.58615 | 6.58151 | 0.99536 |
| μ [Debye] | 3.58631 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34706311 | Eh |
| Final Single Point Energy | -1584.3789304 | |
| CPCM Dielectric | -0.04422871 | Eh |
| Nuclear Repulsion | 3393.54003147 | Eh |
| Dispersion correction | -0.031867296 | Eh |
Report data
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