GENERAL INFO
| Title: | Cyflumetofen_CONF966_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347449 |
| 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 | 1.341707 |
| F2 | C27 | 1.336904 |
| F3 | C27 | 1.333870 |
| O4 | C21 | 1.309442 |
| O4 | C28 | 1.439683 |
| O5 | C20 | 1.199287 |
| O6 | C21 | 1.196313 |
| O7 | C31 | 1.402298 |
| O7 | C32 | 1.405118 |
| N8 | C23 | 1.148594 |
| C9 | C12 | 1.533878 |
| C9 | C13 | 1.533513 |
| C9 | C10 | 1.523602 |
| C9 | C11 | 1.527927 |
| C10 | C16 | 1.390433 |
| C10 | C17 | 1.397501 |
| C11 | H33 | 1.091810 |
| C11 | H34 | 1.091401 |
| C11 | H35 | 1.091972 |
| C12 | H36 | 1.091257 |
| C12 | H38 | 1.092401 |
| C12 | H37 | 1.092116 |
| C13 | H39 | 1.091026 |
| C13 | H40 | 1.092243 |
| C13 | H41 | 1.091978 |
| C14 | C21 | 1.545006 |
| C14 | C15 | 1.522814 |
| C14 | C23 | 1.459639 |
| C14 | C20 | 1.555950 |
| C15 | C18 | 1.385808 |
| C15 | C19 | 1.393614 |
| C16 | H42 | 1.081170 |
| C16 | C18 | 1.389379 |
| C17 | H43 | 1.082797 |
| C17 | C19 | 1.382347 |
| C18 | H44 | 1.082559 |
| C19 | H45 | 1.081977 |
| C20 | C22 | 1.493603 |
| C22 | C24 | 1.401213 |
| C22 | C25 | 1.390601 |
| C24 | C26 | 1.386332 |
| C24 | C27 | 1.502989 |
| C25 | C29 | 1.387305 |
| C25 | H46 | 1.081241 |
| C26 | C30 | 1.388227 |
| C26 | H47 | 1.081193 |
| C28 | C31 | 1.502556 |
| C28 | H49 | 1.092145 |
| C28 | H48 | 1.091201 |
| C29 | C30 | 1.383188 |
| C29 | H50 | 1.082320 |
| C30 | H51 | 1.081782 |
| C31 | H53 | 1.099277 |
| C31 | H52 | 1.099236 |
| C32 | H56 | 1.089977 |
| C32 | H55 | 1.096839 |
| C32 | H54 | 1.096917 |
Solvation input
| CPCM Dielectric | -0.03879912Eh |
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 | -1584.36031895 | Eh |
| Nuclear Repulsion | 3399.58610862 | Eh |
| Electronic Energy | -4983.94642757 | Eh |
| One Electron Energy | -8930.79724412 | Eh |
| Two Electron Energy | 3946.85081655 | Eh |
| Potential Energy | -3162.25002670 | Eh |
| Kinetic Energy | 1577.88970775 | Eh |
| Virial Ratio | 2.00410080 | |
| Dispersion correction | -0.031467657 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 50.45115 | -49.16889 | 1.28226 |
| y | -11.15872 | 10.95058 | -0.20814 |
| z | 1.04366 | 0.32136 | 1.36501 |
| μ [Debye] | 4.78964 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.36031895 | Eh |
| Final Single Point Energy | -1584.39178661 | |
| CPCM Dielectric | -0.03879912 | Eh |
| Nuclear Repulsion | 3399.58610862 | Eh |
| Dispersion correction | -0.031467657 | Eh |
Report data
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