GENERAL INFO
| Title: | Acynonapyr_CONF674_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348669 |
| 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 | 1.335457 |
| F2 | C32 | 1.341062 |
| F3 | C32 | 1.340234 |
| F4 | C33 | 1.339928 |
| F5 | C33 | 1.334883 |
| F6 | C33 | 1.339405 |
| O7 | C16 | 1.418370 |
| O7 | C20 | 1.340643 |
| O8 | N10 | 1.407601 |
| O8 | C21 | 1.346486 |
| O9 | C31 | 1.413799 |
| O9 | C22 | 1.342900 |
| N10 | C13 | 1.463131 |
| N10 | C12 | 1.462896 |
| N11 | C29 | 1.322897 |
| N11 | C21 | 1.314764 |
| C12 | C17 | 1.532448 |
| C12 | H36 | 1.093168 |
| C12 | C14 | 1.531898 |
| C13 | C18 | 1.532416 |
| C13 | C15 | 1.529937 |
| C13 | H37 | 1.093409 |
| C14 | H39 | 1.092402 |
| C14 | C16 | 1.529065 |
| C14 | H38 | 1.093111 |
| C15 | H40 | 1.091918 |
| C15 | H41 | 1.092938 |
| C15 | C16 | 1.523512 |
| C16 | H42 | 1.093090 |
| C17 | H43 | 1.092933 |
| C17 | H44 | 1.091977 |
| C17 | C19 | 1.529044 |
| C18 | C19 | 1.529715 |
| C18 | H46 | 1.092745 |
| C18 | H45 | 1.092060 |
| C19 | H48 | 1.091696 |
| C19 | H47 | 1.091393 |
| C20 | C23 | 1.383929 |
| C20 | C22 | 1.413987 |
| C21 | C24 | 1.397929 |
| C22 | C25 | 1.380011 |
| C23 | C26 | 1.392268 |
| C23 | H49 | 1.080901 |
| C24 | H50 | 1.078155 |
| C24 | C28 | 1.377077 |
| C25 | H51 | 1.081665 |
| C25 | C27 | 1.396734 |
| C26 | C27 | 1.376970 |
| C26 | H52 | 1.080258 |
| C27 | C32 | 1.493685 |
| C28 | C30 | 1.392534 |
| C28 | H53 | 1.082697 |
| C29 | C30 | 1.385490 |
| C29 | H54 | 1.083185 |
| C30 | C33 | 1.492751 |
| C31 | C34 | 1.521013 |
| C31 | H55 | 1.096408 |
| C31 | H56 | 1.091138 |
| C34 | H58 | 1.092741 |
| C34 | H57 | 1.093616 |
| C34 | C35 | 1.521873 |
| C35 | H59 | 1.089457 |
| C35 | H60 | 1.089327 |
| C35 | H61 | 1.091172 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65177960 | Eh |
| Nuclear Repulsion | 3776.83117973 | Eh |
| Electronic Energy | -5641.48295933 | Eh |
| One Electron Energy | -10071.51442737 | Eh |
| Two Electron Energy | 4430.03146804 | Eh |
| Potential Energy | -3722.04533016 | Eh |
| Kinetic Energy | 1857.39355057 | Eh |
| Virial Ratio | 2.00390775 | |
| Dispersion correction | -0.032136041 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.57820 | -15.20282 | 0.37538 |
| y | 3.35496 | -3.52018 | -0.16522 |
| z | -13.09317 | 12.65905 | -0.43413 |
| μ [Debye] | 1.51803 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.6517796 | Eh |
| Final Single Point Energy | -1864.68391564 | |
| Nuclear Repulsion | 3776.83117973 | Eh |
| Dispersion correction | -0.032136041 | Eh |
Report data
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