GENERAL INFO
| Title: | Acynonapyr_CONF145_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348701 |
| 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 | 1.340877 |
| F2 | C32 | 1.336044 |
| F3 | C32 | 1.340283 |
| F4 | C33 | 1.338945 |
| F5 | C33 | 1.335718 |
| F6 | C33 | 1.339191 |
| O7 | C20 | 1.339397 |
| O7 | C16 | 1.420965 |
| O8 | N10 | 1.412439 |
| O8 | C21 | 1.341088 |
| O9 | C22 | 1.341637 |
| O9 | C31 | 1.410370 |
| N10 | C12 | 1.456652 |
| N10 | C13 | 1.459644 |
| N11 | C21 | 1.311029 |
| N11 | C29 | 1.326895 |
| C12 | C17 | 1.531512 |
| C12 | H36 | 1.092724 |
| C12 | C14 | 1.537103 |
| C13 | C18 | 1.531965 |
| C13 | H37 | 1.092089 |
| C13 | C15 | 1.534824 |
| C14 | H38 | 1.092962 |
| C14 | H39 | 1.092942 |
| C14 | C16 | 1.527366 |
| C15 | H40 | 1.092661 |
| C15 | H41 | 1.092889 |
| C15 | C16 | 1.522274 |
| C16 | H42 | 1.092566 |
| C17 | H43 | 1.092522 |
| C17 | H44 | 1.092183 |
| C17 | C19 | 1.528047 |
| C18 | C19 | 1.528318 |
| C18 | H46 | 1.092280 |
| C18 | H45 | 1.092192 |
| C19 | H48 | 1.091912 |
| C19 | H47 | 1.091061 |
| C20 | C23 | 1.384014 |
| C20 | C22 | 1.414579 |
| C21 | C24 | 1.400632 |
| C22 | C25 | 1.380209 |
| C23 | H49 | 1.080679 |
| C23 | C26 | 1.392723 |
| C24 | C28 | 1.372718 |
| C24 | H50 | 1.080847 |
| C25 | H51 | 1.081458 |
| C25 | C27 | 1.397783 |
| C26 | H52 | 1.080247 |
| C26 | C27 | 1.376561 |
| C27 | C32 | 1.493729 |
| C28 | H53 | 1.082162 |
| C28 | C30 | 1.396329 |
| C29 | C30 | 1.382241 |
| C29 | H54 | 1.083379 |
| C30 | C33 | 1.492149 |
| C31 | H55 | 1.098255 |
| C31 | C34 | 1.514075 |
| C31 | H56 | 1.098366 |
| C34 | C35 | 1.522448 |
| C34 | H57 | 1.092093 |
| C34 | H58 | 1.092144 |
| C35 | H60 | 1.091059 |
| C35 | H61 | 1.089021 |
| C35 | H59 | 1.091079 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65349174 | Eh |
| Nuclear Repulsion | 3749.98874052 | Eh |
| Electronic Energy | -5614.64223226 | Eh |
| One Electron Energy | -10018.40513176 | Eh |
| Two Electron Energy | 4403.76289950 | Eh |
| Potential Energy | -3722.05331378 | Eh |
| Kinetic Energy | 1857.39982204 | Eh |
| Virial Ratio | 2.00390528 | |
| Dispersion correction | -0.030535557 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.88426 | -18.09682 | -0.21257 |
| y | -8.01416 | 7.84800 | -0.16617 |
| z | -11.28206 | 11.20139 | -0.08067 |
| μ [Debye] | 0.71579 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65349174 | Eh |
| Final Single Point Energy | -1864.6840273 | |
| Nuclear Repulsion | 3749.98874052 | Eh |
| Dispersion correction | -0.030535557 | Eh |
Report data
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