GENERAL INFO
| Title: | Acynonapyr_CONF466_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348679 |
| 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 | 1.341023 |
| F2 | C32 | 1.335736 |
| F3 | C32 | 1.340933 |
| F4 | C33 | 1.334543 |
| F5 | C33 | 1.339563 |
| F6 | C33 | 1.339798 |
| O7 | C20 | 1.339591 |
| O7 | C16 | 1.418464 |
| O8 | C21 | 1.345741 |
| O8 | N10 | 1.408327 |
| O9 | C31 | 1.411849 |
| O9 | C22 | 1.341087 |
| N10 | C13 | 1.463094 |
| N10 | C12 | 1.460168 |
| N11 | C21 | 1.314760 |
| N11 | C29 | 1.322481 |
| C12 | C17 | 1.531161 |
| C12 | H36 | 1.092607 |
| C12 | C14 | 1.536033 |
| C13 | H37 | 1.093753 |
| C13 | C15 | 1.533284 |
| C13 | C18 | 1.531639 |
| C14 | H39 | 1.092946 |
| C14 | C16 | 1.528362 |
| C14 | H38 | 1.092635 |
| C15 | H40 | 1.092445 |
| C15 | H41 | 1.092146 |
| C15 | C16 | 1.522637 |
| C16 | H42 | 1.093218 |
| C17 | H43 | 1.092204 |
| C17 | H44 | 1.092740 |
| C17 | C19 | 1.527350 |
| C18 | H46 | 1.092019 |
| C18 | H45 | 1.093095 |
| C18 | C19 | 1.528055 |
| C19 | H48 | 1.091770 |
| C19 | H47 | 1.090601 |
| C20 | C22 | 1.414858 |
| C20 | C23 | 1.383624 |
| C21 | C24 | 1.397860 |
| C22 | C25 | 1.380100 |
| C23 | C26 | 1.392632 |
| C23 | H49 | 1.080771 |
| C24 | C28 | 1.376711 |
| C24 | H50 | 1.078177 |
| C25 | C27 | 1.397625 |
| C25 | H51 | 1.081565 |
| C26 | H52 | 1.080189 |
| C26 | C27 | 1.376340 |
| C27 | C32 | 1.493433 |
| C28 | H53 | 1.082424 |
| C28 | C30 | 1.392230 |
| C29 | C30 | 1.385241 |
| C29 | H54 | 1.083264 |
| C30 | C33 | 1.491381 |
| C31 | H55 | 1.091396 |
| C31 | C34 | 1.521047 |
| C31 | H56 | 1.097189 |
| C34 | H58 | 1.092713 |
| C34 | H57 | 1.092132 |
| C34 | C35 | 1.522530 |
| C35 | H61 | 1.091090 |
| C35 | H59 | 1.088966 |
| C35 | H60 | 1.091130 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65242701 | Eh |
| Nuclear Repulsion | 3757.97962252 | Eh |
| Electronic Energy | -5622.63204953 | Eh |
| One Electron Energy | -10034.11803226 | Eh |
| Two Electron Energy | 4411.48598273 | Eh |
| Potential Energy | -3722.05891947 | Eh |
| Kinetic Energy | 1857.40649246 | Eh |
| Virial Ratio | 2.00390110 | |
| Dispersion correction | -0.031464770 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.83412 | -23.02295 | -0.18882 |
| y | 20.92043 | -19.92504 | 0.99539 |
| z | 4.52409 | -3.51911 | 1.00498 |
| μ [Debye] | 3.62724 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65242701 | Eh |
| Final Single Point Energy | -1864.68389178 | |
| Nuclear Repulsion | 3757.97962252 | Eh |
| Dispersion correction | -0.031464770 | Eh |
Report data
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