GENERAL INFO
| Title: | Acynonapyr_CONF769_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348538 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H26F6N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C32 | 1.343120 |
| F2 | C32 | 1.336085 |
| F3 | C32 | 1.343344 |
| F4 | C33 | 1.342251 |
| F5 | C33 | 1.336597 |
| F6 | C33 | 1.340212 |
| O7 | C16 | 1.430711 |
| O7 | C20 | 1.343857 |
| O8 | N10 | 1.415402 |
| O8 | C21 | 1.344440 |
| O9 | C22 | 1.344619 |
| O9 | C31 | 1.423249 |
| N10 | C13 | 1.466210 |
| N10 | C12 | 1.466187 |
| N11 | C21 | 1.319811 |
| N11 | C29 | 1.325454 |
| C12 | C14 | 1.530402 |
| C12 | H36 | 1.092713 |
| C12 | C17 | 1.531409 |
| C13 | C15 | 1.530253 |
| C13 | H37 | 1.092520 |
| C13 | C18 | 1.531889 |
| C14 | C16 | 1.527057 |
| C14 | H39 | 1.091525 |
| C14 | H38 | 1.093225 |
| C15 | H41 | 1.093198 |
| C15 | C16 | 1.522686 |
| C15 | H40 | 1.091547 |
| C16 | H42 | 1.090811 |
| C17 | H43 | 1.092154 |
| C17 | C19 | 1.528847 |
| C17 | H44 | 1.092634 |
| C18 | H45 | 1.092764 |
| C18 | C19 | 1.529132 |
| C18 | H46 | 1.092080 |
| C19 | H48 | 1.091760 |
| C19 | H47 | 1.090687 |
| C20 | C22 | 1.413996 |
| C20 | C23 | 1.383164 |
| C21 | C24 | 1.395518 |
| C22 | C25 | 1.380109 |
| C23 | C26 | 1.392302 |
| C23 | H49 | 1.080674 |
| C24 | C28 | 1.376869 |
| C24 | H50 | 1.077623 |
| C25 | H51 | 1.082391 |
| C25 | C27 | 1.398868 |
| C26 | H52 | 1.080597 |
| C26 | C27 | 1.378639 |
| C27 | C32 | 1.490245 |
| C28 | H53 | 1.082601 |
| C28 | C30 | 1.393191 |
| C29 | H54 | 1.082707 |
| C29 | C30 | 1.383742 |
| C30 | C33 | 1.489639 |
| C31 | H56 | 1.095956 |
| C31 | H55 | 1.095123 |
| C31 | C34 | 1.512632 |
| C34 | H57 | 1.092355 |
| C34 | H58 | 1.092973 |
| C34 | C35 | 1.521083 |
| C35 | H61 | 1.090038 |
| C35 | H60 | 1.091533 |
| C35 | H59 | 1.090089 |
Solvation input
| CPCM Dielectric | -0.03644333Eh |
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 | -1864.66693408 | Eh |
| Nuclear Repulsion | 3752.31485426 | Eh |
| Electronic Energy | -5616.98178835 | Eh |
| One Electron Energy | -10023.11217068 | Eh |
| Two Electron Energy | 4406.13038233 | Eh |
| Potential Energy | -3722.01759836 | Eh |
| Kinetic Energy | 1857.35066427 | Eh |
| Virial Ratio | 2.00393909 | |
| Dispersion correction | -0.031164324 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.78353 | -16.97172 | 0.81180 |
| y | 25.83775 | -25.40278 | 0.43497 |
| z | -9.37384 | 8.92705 | -0.44680 |
| μ [Debye] | 2.60190 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.66693408 | Eh |
| Final Single Point Energy | -1864.69809841 | |
| CPCM Dielectric | -0.03644333 | Eh |
| Nuclear Repulsion | 3752.31485426 | Eh |
| Dispersion correction | -0.031164324 | Eh |
Report data
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