GENERAL INFO
| Title: | Acynonapyr_CONF126_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348713 |
| 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 | 1.340659 |
| F2 | C32 | 1.340044 |
| F3 | C32 | 1.336077 |
| F4 | C33 | 1.334941 |
| F5 | C33 | 1.339303 |
| F6 | C33 | 1.339735 |
| O7 | C20 | 1.340012 |
| O7 | C16 | 1.421056 |
| O8 | C21 | 1.341443 |
| O8 | N10 | 1.412713 |
| O9 | C31 | 1.410886 |
| O9 | C22 | 1.340502 |
| N10 | C12 | 1.459618 |
| N10 | C13 | 1.457031 |
| N11 | C29 | 1.328095 |
| N11 | C21 | 1.310763 |
| C12 | C17 | 1.531729 |
| C12 | H36 | 1.092125 |
| C12 | C14 | 1.535296 |
| C13 | C18 | 1.531848 |
| C13 | H37 | 1.092752 |
| C13 | C15 | 1.536063 |
| C14 | H39 | 1.092611 |
| C14 | H38 | 1.092975 |
| C14 | C16 | 1.523040 |
| C15 | H40 | 1.092502 |
| C15 | C16 | 1.527516 |
| C15 | H41 | 1.093046 |
| C16 | H42 | 1.093229 |
| C17 | H43 | 1.092221 |
| C17 | C19 | 1.528197 |
| C17 | H44 | 1.092196 |
| C18 | C19 | 1.527773 |
| C18 | H46 | 1.092528 |
| C18 | H45 | 1.092219 |
| C19 | H48 | 1.091839 |
| C19 | H47 | 1.090842 |
| C20 | C22 | 1.413789 |
| C20 | C23 | 1.384201 |
| C21 | C24 | 1.400692 |
| C22 | C25 | 1.380964 |
| C23 | H49 | 1.080545 |
| C23 | C26 | 1.391941 |
| C24 | C28 | 1.372003 |
| C24 | H50 | 1.080844 |
| C25 | C27 | 1.397108 |
| C25 | H51 | 1.081222 |
| C26 | H52 | 1.080474 |
| C26 | C27 | 1.377185 |
| C27 | C32 | 1.494074 |
| C28 | C30 | 1.396549 |
| C28 | H53 | 1.082396 |
| C29 | H54 | 1.083073 |
| C29 | C30 | 1.382194 |
| C30 | C33 | 1.492213 |
| C31 | C34 | 1.514430 |
| C31 | H55 | 1.098404 |
| C31 | H56 | 1.097473 |
| C34 | H58 | 1.092982 |
| C34 | C35 | 1.521959 |
| C34 | H57 | 1.092649 |
| C35 | H61 | 1.088860 |
| C35 | H59 | 1.089685 |
| C35 | H60 | 1.091435 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65363083 | Eh |
| Nuclear Repulsion | 3772.95817517 | Eh |
| Electronic Energy | -5637.61180601 | Eh |
| One Electron Energy | -10064.34982012 | Eh |
| Two Electron Energy | 4426.73801412 | Eh |
| Potential Energy | -3722.05472510 | Eh |
| Kinetic Energy | 1857.40109427 | Eh |
| Virial Ratio | 2.00390467 | |
| Dispersion correction | -0.031033913 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.38866 | -16.56202 | -0.17336 |
| y | 19.91742 | -19.65908 | 0.25835 |
| z | 0.53504 | -0.45306 | 0.08198 |
| μ [Debye] | 0.81780 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65363083 | Eh |
| Final Single Point Energy | -1864.68466475 | |
| Nuclear Repulsion | 3772.95817517 | Eh |
| Dispersion correction | -0.031033913 | Eh |
Report data
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