GENERAL INFO
| Title: | Cyflumetofen_CONF850_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347464 |
| 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 | 1.336126 |
| F2 | C27 | 1.340178 |
| F3 | C27 | 1.337451 |
| O4 | C28 | 1.440965 |
| O4 | C21 | 1.307563 |
| O5 | C20 | 1.197415 |
| O6 | C21 | 1.199216 |
| O7 | C31 | 1.402480 |
| O7 | C32 | 1.405717 |
| N8 | C23 | 1.148261 |
| C9 | C13 | 1.533977 |
| C9 | C12 | 1.527589 |
| C9 | C10 | 1.523692 |
| C9 | C11 | 1.533411 |
| C10 | C16 | 1.394962 |
| C10 | C17 | 1.392519 |
| C11 | H34 | 1.091819 |
| C11 | H35 | 1.092279 |
| C11 | H33 | 1.091029 |
| C12 | H36 | 1.091831 |
| C12 | H37 | 1.091403 |
| C12 | H38 | 1.091749 |
| C13 | H40 | 1.092225 |
| C13 | H41 | 1.091055 |
| C13 | H39 | 1.091743 |
| C14 | C20 | 1.560552 |
| C14 | C23 | 1.460521 |
| C14 | C21 | 1.549808 |
| C14 | C15 | 1.520705 |
| C15 | C18 | 1.389213 |
| C15 | C19 | 1.389248 |
| C16 | H42 | 1.082967 |
| C16 | C18 | 1.384074 |
| C17 | H43 | 1.081059 |
| C17 | C19 | 1.386543 |
| C18 | H44 | 1.082593 |
| C19 | H45 | 1.083941 |
| C20 | C22 | 1.498265 |
| C22 | C24 | 1.393525 |
| C22 | C25 | 1.392383 |
| C24 | C26 | 1.390259 |
| C24 | C27 | 1.498064 |
| C25 | C29 | 1.384557 |
| C25 | H46 | 1.080716 |
| C26 | H47 | 1.082752 |
| C26 | C30 | 1.383729 |
| C28 | C31 | 1.505710 |
| C28 | H49 | 1.090522 |
| C28 | H48 | 1.089084 |
| C29 | H50 | 1.081776 |
| C29 | C30 | 1.385774 |
| C30 | H51 | 1.081557 |
| C31 | H53 | 1.099837 |
| C31 | H52 | 1.098457 |
| C32 | H54 | 1.090176 |
| C32 | H55 | 1.097276 |
| C32 | H56 | 1.097437 |
Solvation input
| CPCM Dielectric | -0.03910446Eh |
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 | -1584.35500380 | Eh |
| Nuclear Repulsion | 3483.42722165 | Eh |
| Electronic Energy | -5067.78222545 | Eh |
| One Electron Energy | -9097.44797671 | Eh |
| Two Electron Energy | 4029.66575125 | Eh |
| Potential Energy | -3162.25933660 | Eh |
| Kinetic Energy | 1577.90433279 | Eh |
| Virial Ratio | 2.00408813 | |
| Dispersion correction | -0.034048308 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.68558 | -27.79174 | 0.89384 |
| y | -10.58962 | 12.44676 | 1.85714 |
| z | -32.93809 | 29.37047 | -3.56763 |
| μ [Debye] | 10.47267 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.3550038 | Eh |
| Final Single Point Energy | -1584.38905211 | |
| CPCM Dielectric | -0.03910446 | Eh |
| Nuclear Repulsion | 3483.42722165 | Eh |
| Dispersion correction | -0.034048308 | Eh |
Report data
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