GENERAL INFO
| Title: | Acynonapyr_CONF185_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348691 |
| 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 | 1.341170 |
| F2 | C32 | 1.341456 |
| F3 | C32 | 1.335243 |
| F4 | C33 | 1.339644 |
| F5 | C33 | 1.339541 |
| F6 | C33 | 1.335595 |
| O7 | C16 | 1.421716 |
| O7 | C20 | 1.338493 |
| O8 | N10 | 1.414168 |
| O8 | C21 | 1.340038 |
| O9 | C31 | 1.409882 |
| O9 | C22 | 1.341528 |
| N10 | C12 | 1.459365 |
| N10 | C13 | 1.460900 |
| N11 | C29 | 1.329188 |
| N11 | C21 | 1.310606 |
| C12 | C14 | 1.535343 |
| C12 | C17 | 1.530986 |
| C12 | H36 | 1.092838 |
| C13 | H37 | 1.092083 |
| C13 | C15 | 1.536479 |
| C13 | C18 | 1.530921 |
| C14 | H39 | 1.092673 |
| C14 | C16 | 1.524832 |
| C14 | H38 | 1.092357 |
| C15 | H41 | 1.092893 |
| C15 | H40 | 1.092599 |
| C15 | C16 | 1.528952 |
| C16 | H42 | 1.094276 |
| C17 | H43 | 1.092248 |
| C17 | C19 | 1.527013 |
| C17 | H44 | 1.092400 |
| C18 | H45 | 1.092232 |
| C18 | C19 | 1.526775 |
| C18 | H46 | 1.092096 |
| C19 | H48 | 1.091958 |
| C19 | H47 | 1.091070 |
| C20 | C22 | 1.414775 |
| C20 | C23 | 1.383642 |
| C21 | C24 | 1.401898 |
| C22 | C25 | 1.379288 |
| C23 | C26 | 1.394140 |
| C23 | H49 | 1.081001 |
| C24 | H50 | 1.080968 |
| C24 | C28 | 1.371880 |
| C25 | C27 | 1.397706 |
| C25 | H51 | 1.081558 |
| C26 | C27 | 1.376748 |
| C26 | H52 | 1.080472 |
| C27 | C32 | 1.494103 |
| C28 | H53 | 1.082566 |
| C28 | C30 | 1.397541 |
| C29 | H54 | 1.083011 |
| C29 | C30 | 1.382146 |
| C30 | C33 | 1.493749 |
| C31 | C34 | 1.514178 |
| C31 | H55 | 1.098498 |
| C31 | H56 | 1.098472 |
| C34 | H57 | 1.092314 |
| C34 | H58 | 1.092342 |
| C34 | C35 | 1.522104 |
| C35 | H59 | 1.091144 |
| C35 | H61 | 1.089063 |
| C35 | H60 | 1.091222 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65373638 | Eh |
| Nuclear Repulsion | 3765.49329858 | Eh |
| Electronic Energy | -5630.14703495 | Eh |
| One Electron Energy | -10049.42860120 | Eh |
| Two Electron Energy | 4419.28156625 | Eh |
| Potential Energy | -3722.02024758 | Eh |
| Kinetic Energy | 1857.36651120 | Eh |
| Virial Ratio | 2.00392342 | |
| Dispersion correction | -0.030499266 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.59945 | -19.69267 | -0.09322 |
| y | 34.31606 | -33.11675 | 1.19932 |
| z | -1.64483 | 1.72466 | 0.07983 |
| μ [Debye] | 3.06434 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65373638 | Eh |
| Final Single Point Energy | -1864.68423564 | |
| Nuclear Repulsion | 3765.49329858 | Eh |
| Dispersion correction | -0.030499266 | Eh |
Report data
This HTML file
