GENERAL INFO
| Title: | Cyflumetofen_CONF951_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347357 |
| 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 | 1.332516 |
| F2 | C27 | 1.342591 |
| F3 | C27 | 1.338146 |
| O4 | C21 | 1.305848 |
| O4 | C28 | 1.441224 |
| O5 | C20 | 1.199374 |
| O6 | C21 | 1.200659 |
| O7 | C32 | 1.408563 |
| O7 | C31 | 1.407070 |
| N8 | C23 | 1.150021 |
| C9 | C12 | 1.533006 |
| C9 | C11 | 1.527736 |
| C9 | C10 | 1.523127 |
| C9 | C13 | 1.533708 |
| C10 | C17 | 1.395369 |
| C10 | C16 | 1.393155 |
| C11 | H35 | 1.091116 |
| C11 | H34 | 1.091447 |
| C11 | H33 | 1.091533 |
| C12 | H38 | 1.090729 |
| C12 | H37 | 1.091932 |
| C12 | H36 | 1.091452 |
| C13 | H39 | 1.091613 |
| C13 | H41 | 1.091909 |
| C13 | H40 | 1.090763 |
| C14 | C20 | 1.553880 |
| C14 | C21 | 1.548471 |
| C14 | C23 | 1.458488 |
| C14 | C15 | 1.524192 |
| C15 | C19 | 1.389025 |
| C15 | C18 | 1.389965 |
| C16 | H42 | 1.081051 |
| C16 | C18 | 1.386064 |
| C17 | H43 | 1.082772 |
| C17 | C19 | 1.385072 |
| C18 | H44 | 1.082739 |
| C19 | H45 | 1.082476 |
| C20 | C22 | 1.496876 |
| C22 | C25 | 1.389879 |
| C22 | C24 | 1.399526 |
| C24 | C27 | 1.499743 |
| C24 | C26 | 1.386242 |
| C25 | C29 | 1.387523 |
| C25 | H46 | 1.080740 |
| C26 | C30 | 1.387176 |
| C26 | H47 | 1.080917 |
| C28 | C31 | 1.506285 |
| C28 | H49 | 1.088301 |
| C28 | H48 | 1.089512 |
| C29 | C30 | 1.382978 |
| C29 | H50 | 1.081230 |
| C30 | H51 | 1.081215 |
| C31 | H52 | 1.098393 |
| C31 | H53 | 1.098190 |
| C32 | H55 | 1.095937 |
| C32 | H54 | 1.089336 |
| C32 | H56 | 1.095934 |
Solvation input
| CPCM Dielectric | -0.04693938Eh |
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 | -1584.34479437 | Eh |
| Nuclear Repulsion | 3424.79815456 | Eh |
| Electronic Energy | -5009.14294893 | Eh |
| One Electron Energy | -8981.00110621 | Eh |
| Two Electron Energy | 3971.85815728 | Eh |
| Potential Energy | -3162.24310543 | Eh |
| Kinetic Energy | 1577.89831106 | Eh |
| Virial Ratio | 2.00408549 | |
| Dispersion correction | -0.032989681 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 67.35594 | -64.09400 | 3.26194 |
| y | -1.59968 | 2.74822 | 1.14854 |
| z | -20.01532 | 19.65606 | -0.35926 |
| μ [Debye] | 8.83745 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34479437 | Eh |
| Final Single Point Energy | -1584.37778405 | |
| CPCM Dielectric | -0.04693938 | Eh |
| Nuclear Repulsion | 3424.79815456 | Eh |
| Dispersion correction | -0.032989681 | Eh |
Report data
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