GENERAL INFO
| Title: | Cyflumetofen_CONF285_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347553 |
| 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 | 1.335765 |
| F2 | C27 | 1.339477 |
| F3 | C27 | 1.336774 |
| O4 | C21 | 1.313667 |
| O4 | C28 | 1.435328 |
| O5 | C20 | 1.200196 |
| O6 | C21 | 1.194896 |
| O7 | C31 | 1.403067 |
| O7 | C32 | 1.405701 |
| N8 | C23 | 1.148511 |
| C9 | C10 | 1.523409 |
| C9 | C11 | 1.533578 |
| C9 | C13 | 1.534057 |
| C9 | C12 | 1.527414 |
| C10 | C16 | 1.397261 |
| C10 | C17 | 1.390209 |
| C11 | H35 | 1.090859 |
| C11 | H34 | 1.092104 |
| C11 | H33 | 1.091726 |
| C12 | H36 | 1.091633 |
| C12 | H38 | 1.091286 |
| C12 | H37 | 1.091801 |
| C13 | H39 | 1.091842 |
| C13 | H41 | 1.091188 |
| C13 | H40 | 1.092244 |
| C14 | C21 | 1.547019 |
| C14 | C15 | 1.522806 |
| C14 | C23 | 1.458803 |
| C14 | C20 | 1.558679 |
| C15 | C19 | 1.386007 |
| C15 | C18 | 1.393513 |
| C16 | H42 | 1.082599 |
| C16 | C18 | 1.381717 |
| C17 | H43 | 1.080983 |
| C17 | C19 | 1.389758 |
| C18 | H44 | 1.081494 |
| C19 | H45 | 1.082551 |
| C20 | C22 | 1.490124 |
| C22 | C24 | 1.402886 |
| C22 | C25 | 1.390507 |
| C24 | C26 | 1.386556 |
| C24 | C27 | 1.504954 |
| C25 | C29 | 1.385994 |
| C25 | H46 | 1.081162 |
| C26 | C30 | 1.387606 |
| C26 | H47 | 1.080744 |
| C28 | H49 | 1.090977 |
| C28 | H48 | 1.088860 |
| C28 | C31 | 1.517974 |
| C29 | C30 | 1.382390 |
| C29 | H50 | 1.081551 |
| C30 | H51 | 1.081388 |
| C31 | H52 | 1.098675 |
| C31 | H53 | 1.098506 |
| C32 | H56 | 1.096462 |
| C32 | H55 | 1.089837 |
| C32 | H54 | 1.096477 |
Solvation input
| CPCM Dielectric | -0.03333837Eh |
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 | -1584.35794417 | Eh |
| Nuclear Repulsion | 3368.30435796 | Eh |
| Electronic Energy | -4952.66230213 | Eh |
| One Electron Energy | -8866.85458918 | Eh |
| Two Electron Energy | 3914.19228705 | Eh |
| Potential Energy | -3162.24861699 | Eh |
| Kinetic Energy | 1577.89067283 | Eh |
| Virial Ratio | 2.00409868 | |
| Dispersion correction | -0.031353211 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 53.90896 | -52.65388 | 1.25508 |
| y | -2.66390 | 4.31768 | 1.65377 |
| z | -8.21326 | 9.51976 | 1.30650 |
| μ [Debye] | 6.23500 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35794417 | Eh |
| Final Single Point Energy | -1584.38929738 | |
| CPCM Dielectric | -0.03333837 | Eh |
| Nuclear Repulsion | 3368.30435796 | Eh |
| Dispersion correction | -0.031353211 | Eh |
Report data
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