GENERAL INFO
| Title: | Acynonapyr_CONF533_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348671 |
| 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 | 1.340565 |
| F2 | C32 | 1.340907 |
| F3 | C32 | 1.335816 |
| F4 | C33 | 1.340069 |
| F5 | C33 | 1.339148 |
| F6 | C33 | 1.334688 |
| O7 | C16 | 1.419433 |
| O7 | C20 | 1.340057 |
| O8 | N10 | 1.406715 |
| O8 | C21 | 1.346577 |
| O9 | C31 | 1.411198 |
| O9 | C22 | 1.339808 |
| N10 | C12 | 1.461051 |
| N10 | C13 | 1.458658 |
| N11 | C21 | 1.314857 |
| N11 | C29 | 1.322746 |
| C12 | C17 | 1.532123 |
| C12 | H36 | 1.093800 |
| C12 | C14 | 1.533549 |
| C13 | C15 | 1.536688 |
| C13 | C18 | 1.531197 |
| C13 | H37 | 1.092617 |
| C14 | H38 | 1.092680 |
| C14 | H39 | 1.092584 |
| C14 | C16 | 1.522978 |
| C15 | H40 | 1.093058 |
| C15 | C16 | 1.527728 |
| C15 | H41 | 1.092893 |
| C16 | H42 | 1.092932 |
| C17 | H43 | 1.091912 |
| C17 | C19 | 1.528935 |
| C17 | H44 | 1.093053 |
| C18 | H46 | 1.092266 |
| C18 | H45 | 1.092716 |
| C18 | C19 | 1.528335 |
| C19 | H48 | 1.091790 |
| C19 | H47 | 1.090597 |
| C20 | C22 | 1.414366 |
| C20 | C23 | 1.383588 |
| C21 | C24 | 1.397692 |
| C22 | C25 | 1.380175 |
| C23 | C26 | 1.393204 |
| C23 | H49 | 1.080864 |
| C24 | C28 | 1.375988 |
| C24 | H50 | 1.077917 |
| C25 | C27 | 1.397588 |
| C25 | H51 | 1.081464 |
| C26 | C27 | 1.376934 |
| C26 | H52 | 1.080357 |
| C27 | C32 | 1.494486 |
| C28 | H53 | 1.082334 |
| C28 | C30 | 1.391155 |
| C29 | C30 | 1.385571 |
| C29 | H54 | 1.083573 |
| C30 | C33 | 1.490818 |
| C31 | H55 | 1.098478 |
| C31 | C34 | 1.514615 |
| C31 | H56 | 1.097409 |
| C34 | H58 | 1.093049 |
| C34 | C35 | 1.521861 |
| C34 | H57 | 1.092443 |
| C35 | H61 | 1.088879 |
| C35 | H59 | 1.089686 |
| C35 | H60 | 1.091473 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65444632 | Eh |
| Nuclear Repulsion | 3766.31843162 | Eh |
| Electronic Energy | -5630.97287794 | Eh |
| One Electron Energy | -10050.73448230 | Eh |
| Two Electron Energy | 4419.76160436 | Eh |
| Potential Energy | -3722.06052577 | Eh |
| Kinetic Energy | 1857.40607945 | Eh |
| Virial Ratio | 2.00390241 | |
| Dispersion correction | -0.031368904 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.69175 | -15.95747 | -0.26571 |
| y | 20.89591 | -20.04064 | 0.85527 |
| z | -5.27973 | 4.21534 | -1.06439 |
| μ [Debye] | 3.53576 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65444632 | Eh |
| Final Single Point Energy | -1864.68581522 | |
| Nuclear Repulsion | 3766.31843162 | Eh |
| Dispersion correction | -0.031368904 | Eh |
Report data
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