GENERAL INFO
| Title: | Cyflumetofen_CONF540_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347510 |
| 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 | 1.340359 |
| F2 | C27 | 1.337387 |
| F3 | C27 | 1.335798 |
| O4 | C21 | 1.308132 |
| O4 | C28 | 1.439738 |
| O5 | C20 | 1.197133 |
| O6 | C21 | 1.199096 |
| O7 | C32 | 1.404829 |
| O7 | C31 | 1.402413 |
| N8 | C23 | 1.148406 |
| C9 | C12 | 1.533268 |
| C9 | C13 | 1.534146 |
| C9 | C10 | 1.522063 |
| C9 | C11 | 1.527280 |
| C10 | C17 | 1.389263 |
| C10 | C16 | 1.397645 |
| C11 | H35 | 1.091259 |
| C11 | H33 | 1.091843 |
| C11 | H34 | 1.091690 |
| C12 | H38 | 1.092200 |
| C12 | H36 | 1.091105 |
| C12 | H37 | 1.091904 |
| C13 | H39 | 1.091118 |
| C13 | H40 | 1.092107 |
| C13 | H41 | 1.092002 |
| C14 | C20 | 1.562043 |
| C14 | C23 | 1.458795 |
| C14 | C21 | 1.545775 |
| C14 | C15 | 1.522486 |
| C15 | C18 | 1.394594 |
| C15 | C19 | 1.384266 |
| C16 | C18 | 1.380515 |
| C16 | H42 | 1.082726 |
| C17 | H43 | 1.081028 |
| C17 | C19 | 1.389168 |
| C18 | H44 | 1.083025 |
| C19 | H45 | 1.082530 |
| C20 | C22 | 1.497783 |
| C22 | C24 | 1.393659 |
| C22 | C25 | 1.392316 |
| C24 | C26 | 1.390012 |
| C24 | C27 | 1.497878 |
| C25 | H46 | 1.081222 |
| C25 | C29 | 1.384548 |
| C26 | H47 | 1.082782 |
| C26 | C30 | 1.383887 |
| C28 | H48 | 1.090466 |
| C28 | C31 | 1.507962 |
| C28 | H49 | 1.088593 |
| C29 | H50 | 1.081873 |
| C29 | C30 | 1.385672 |
| C30 | H51 | 1.081577 |
| C31 | H52 | 1.099756 |
| C31 | H53 | 1.098489 |
| C32 | H54 | 1.090088 |
| C32 | H56 | 1.096633 |
| C32 | H55 | 1.096829 |
Solvation input
| CPCM Dielectric | -0.03928590Eh |
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 | -1584.35478209 | Eh |
| Nuclear Repulsion | 3571.94844450 | Eh |
| Electronic Energy | -5156.30322659 | Eh |
| One Electron Energy | -9274.18914059 | Eh |
| Two Electron Energy | 4117.88591400 | Eh |
| Potential Energy | -3162.27443527 | Eh |
| Kinetic Energy | 1577.91965318 | Eh |
| Virial Ratio | 2.00407824 | |
| Dispersion correction | -0.037398686 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.15567 | -32.23169 | 0.92398 |
| y | -8.39518 | 9.34045 | 0.94528 |
| z | -44.45433 | 39.76340 | -4.69093 |
| μ [Debye] | 12.38775 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.35478209 | Eh |
| Final Single Point Energy | -1584.39218078 | |
| CPCM Dielectric | -0.0392859 | Eh |
| Nuclear Repulsion | 3571.9484445 | Eh |
| Dispersion correction | -0.037398686 | Eh |
Report data
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