GENERAL INFO
| Title: | Acynonapyr_CONF457_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348680 |
| 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 | 1.340507 |
| F2 | C32 | 1.340827 |
| F3 | C32 | 1.336131 |
| F4 | C33 | 1.339173 |
| F5 | C33 | 1.339568 |
| F6 | C33 | 1.335553 |
| O7 | C16 | 1.419342 |
| O7 | C20 | 1.340531 |
| O8 | N10 | 1.407671 |
| O8 | C21 | 1.346494 |
| O9 | C31 | 1.413494 |
| O9 | C22 | 1.342244 |
| N10 | C12 | 1.461780 |
| N10 | C13 | 1.460638 |
| N11 | C21 | 1.315441 |
| N11 | C29 | 1.321769 |
| C12 | C14 | 1.534369 |
| C12 | H36 | 1.093175 |
| C12 | C17 | 1.531608 |
| C13 | C15 | 1.535624 |
| C13 | H37 | 1.093031 |
| C13 | C18 | 1.531616 |
| C14 | H38 | 1.092427 |
| C14 | H39 | 1.092653 |
| C14 | C16 | 1.523275 |
| C15 | H40 | 1.092591 |
| C15 | C16 | 1.528579 |
| C15 | H41 | 1.092756 |
| C16 | H42 | 1.093544 |
| C17 | H44 | 1.092927 |
| C17 | H43 | 1.092100 |
| C17 | C19 | 1.528099 |
| C18 | C19 | 1.527647 |
| C18 | H46 | 1.092262 |
| C18 | H45 | 1.092886 |
| C19 | H48 | 1.091824 |
| C19 | H47 | 1.090553 |
| C20 | C22 | 1.413762 |
| C20 | C23 | 1.384498 |
| C21 | C24 | 1.397116 |
| C22 | C25 | 1.380610 |
| C23 | C26 | 1.391935 |
| C23 | H49 | 1.080802 |
| C24 | H50 | 1.078111 |
| C24 | C28 | 1.377724 |
| C25 | C27 | 1.396521 |
| C25 | H51 | 1.081563 |
| C26 | C27 | 1.377579 |
| C26 | H52 | 1.080307 |
| C27 | C32 | 1.494310 |
| C28 | H53 | 1.082306 |
| C28 | C30 | 1.391370 |
| C29 | C30 | 1.386532 |
| C29 | H54 | 1.083600 |
| C30 | C33 | 1.492595 |
| C31 | H56 | 1.091092 |
| C31 | C34 | 1.520937 |
| C31 | H55 | 1.096353 |
| C34 | C35 | 1.521866 |
| C34 | H57 | 1.093704 |
| C34 | H58 | 1.092862 |
| C35 | H61 | 1.089558 |
| C35 | H60 | 1.091243 |
| C35 | H59 | 1.089235 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65214782 | Eh |
| Nuclear Repulsion | 3782.18508784 | Eh |
| Electronic Energy | -5646.83723567 | Eh |
| One Electron Energy | -10082.55760397 | Eh |
| Two Electron Energy | 4435.72036831 | Eh |
| Potential Energy | -3722.04527082 | Eh |
| Kinetic Energy | 1857.39312299 | Eh |
| Virial Ratio | 2.00390818 | |
| Dispersion correction | -0.032191715 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.11762 | -22.20817 | -0.09055 |
| y | 32.69022 | -31.40170 | 1.28852 |
| z | -8.57705 | 7.47376 | -1.10329 |
| μ [Debye] | 4.31785 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65214782 | Eh |
| Final Single Point Energy | -1864.68433954 | |
| Nuclear Repulsion | 3782.18508784 | Eh |
| Dispersion correction | -0.032191715 | Eh |
Report data
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