GENERAL INFO
| Title: | Cyflumetofen_CONF389_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347426 |
| 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 | 1.337996 |
| F2 | C27 | 1.345106 |
| F3 | C27 | 1.331640 |
| O4 | C21 | 1.307844 |
| O4 | C28 | 1.443286 |
| O5 | C20 | 1.196596 |
| O6 | C21 | 1.200139 |
| O7 | C31 | 1.406239 |
| O7 | C32 | 1.409598 |
| N8 | C23 | 1.150058 |
| C9 | C10 | 1.522957 |
| C9 | C12 | 1.533553 |
| C9 | C11 | 1.527393 |
| C9 | C13 | 1.533545 |
| C10 | C17 | 1.391610 |
| C10 | C16 | 1.395213 |
| C11 | H35 | 1.091335 |
| C11 | H34 | 1.091034 |
| C11 | H33 | 1.091625 |
| C12 | H38 | 1.091816 |
| C12 | H37 | 1.091573 |
| C12 | H36 | 1.090618 |
| C13 | H39 | 1.091861 |
| C13 | H41 | 1.090855 |
| C13 | H40 | 1.091455 |
| C14 | C21 | 1.544704 |
| C14 | C15 | 1.527814 |
| C14 | C23 | 1.459910 |
| C14 | C20 | 1.559281 |
| C15 | C19 | 1.389158 |
| C15 | C18 | 1.391102 |
| C16 | H42 | 1.082727 |
| C16 | C18 | 1.383837 |
| C17 | H43 | 1.080832 |
| C17 | C19 | 1.388250 |
| C18 | H44 | 1.081961 |
| C19 | H45 | 1.080572 |
| C20 | C22 | 1.495528 |
| C22 | C24 | 1.397347 |
| C22 | C25 | 1.388170 |
| C24 | C26 | 1.387157 |
| C24 | C27 | 1.500226 |
| C25 | C29 | 1.386394 |
| C25 | H46 | 1.081485 |
| C26 | H47 | 1.081014 |
| C26 | C30 | 1.387649 |
| C28 | C31 | 1.505496 |
| C28 | H49 | 1.089922 |
| C28 | H48 | 1.087991 |
| C29 | H50 | 1.081702 |
| C29 | C30 | 1.384189 |
| C30 | H51 | 1.081124 |
| C31 | H53 | 1.097918 |
| C31 | H52 | 1.098310 |
| C32 | H55 | 1.095527 |
| C32 | H54 | 1.095563 |
| C32 | H56 | 1.089147 |
Solvation input
| CPCM Dielectric | -0.04556267Eh |
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 | -1584.34673562 | Eh |
| Nuclear Repulsion | 3419.03914960 | Eh |
| Electronic Energy | -5003.38588521 | Eh |
| One Electron Energy | -8969.88009073 | Eh |
| Two Electron Energy | 3966.49420551 | Eh |
| Potential Energy | -3162.23449449 | Eh |
| Kinetic Energy | 1577.88775888 | Eh |
| Virial Ratio | 2.00409343 | |
| Dispersion correction | -0.032899168 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.63414 | -31.62666 | -0.99252 |
| y | -23.03477 | 20.67870 | -2.35607 |
| z | -17.89058 | 17.57989 | -0.31068 |
| μ [Debye] | 6.54614 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34673562 | Eh |
| Final Single Point Energy | -1584.37963478 | |
| CPCM Dielectric | -0.04556267 | Eh |
| Nuclear Repulsion | 3419.0391496 | Eh |
| Dispersion correction | -0.032899168 | Eh |
Report data
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