GENERAL INFO
| Title: | Cyflumetofen_CONF735_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347391 |
| 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 | 1.341982 |
| F2 | C27 | 1.337205 |
| F3 | C27 | 1.335400 |
| O4 | C21 | 1.309247 |
| O4 | C28 | 1.442755 |
| O5 | C20 | 1.201005 |
| O6 | C21 | 1.199338 |
| O7 | C31 | 1.407016 |
| O7 | C32 | 1.408750 |
| N8 | C23 | 1.149360 |
| C9 | C10 | 1.522015 |
| C9 | C12 | 1.527352 |
| C9 | C13 | 1.534356 |
| C9 | C11 | 1.532287 |
| C10 | C16 | 1.391489 |
| C10 | C17 | 1.394988 |
| C11 | H33 | 1.091865 |
| C11 | H34 | 1.090528 |
| C11 | H35 | 1.091505 |
| C12 | H36 | 1.090989 |
| C12 | H38 | 1.091579 |
| C12 | H37 | 1.091427 |
| C13 | H41 | 1.091053 |
| C13 | H39 | 1.091839 |
| C13 | H40 | 1.091986 |
| C14 | C23 | 1.459223 |
| C14 | C15 | 1.523630 |
| C14 | C20 | 1.569019 |
| C14 | C21 | 1.543860 |
| C15 | C18 | 1.390583 |
| C15 | C19 | 1.391042 |
| C16 | C18 | 1.386645 |
| C16 | H42 | 1.080747 |
| C17 | C19 | 1.383780 |
| C17 | H43 | 1.082727 |
| C18 | H44 | 1.080473 |
| C19 | H45 | 1.082123 |
| C20 | C22 | 1.493386 |
| C22 | C24 | 1.394127 |
| C22 | C25 | 1.392887 |
| C24 | C26 | 1.388925 |
| C24 | C27 | 1.496221 |
| C25 | H46 | 1.080994 |
| C25 | C29 | 1.384442 |
| C26 | H47 | 1.082475 |
| C26 | C30 | 1.384245 |
| C28 | C31 | 1.506074 |
| C28 | H49 | 1.088350 |
| C28 | H48 | 1.089455 |
| C29 | H50 | 1.081300 |
| C29 | C30 | 1.385697 |
| C30 | H51 | 1.081125 |
| C31 | H52 | 1.098089 |
| C31 | H53 | 1.097963 |
| C32 | H54 | 1.089063 |
| C32 | H56 | 1.095356 |
| C32 | H55 | 1.095357 |
Solvation input
| CPCM Dielectric | -0.04492009Eh |
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 | -1584.34270347 | Eh |
| Nuclear Repulsion | 3539.47783052 | Eh |
| Electronic Energy | -5123.82053399 | Eh |
| One Electron Energy | -9209.33595926 | Eh |
| Two Electron Energy | 4085.51542528 | Eh |
| Potential Energy | -3162.25853911 | Eh |
| Kinetic Energy | 1577.91583564 | Eh |
| Virial Ratio | 2.00407301 | |
| Dispersion correction | -0.036046381 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.87303 | -21.65769 | 0.21534 |
| y | -5.70946 | 7.09258 | 1.38313 |
| z | -30.29265 | 25.73144 | -4.56120 |
| μ [Debye] | 12.12733 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1584.34270347 | Eh |
| Final Single Point Energy | -1584.37874985 | |
| CPCM Dielectric | -0.04492009 | Eh |
| Nuclear Repulsion | 3539.47783052 | Eh |
| Dispersion correction | -0.036046381 | Eh |
Report data
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