GENERAL INFO
| Title: | Acynonapyr_CONF1303_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348710 |
| 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 | 1.337444 |
| F2 | C32 | 1.336749 |
| F3 | C32 | 1.340131 |
| F4 | C33 | 1.334675 |
| F5 | C33 | 1.339630 |
| F6 | C33 | 1.339902 |
| O7 | C16 | 1.435243 |
| O7 | C20 | 1.352591 |
| O8 | C21 | 1.339482 |
| O8 | N10 | 1.414354 |
| O9 | C31 | 1.424980 |
| O9 | C22 | 1.356654 |
| N10 | C12 | 1.461045 |
| N10 | C13 | 1.458191 |
| N11 | C29 | 1.327971 |
| N11 | C21 | 1.311315 |
| C12 | H36 | 1.091747 |
| C12 | C14 | 1.534049 |
| C12 | C17 | 1.531214 |
| C13 | C15 | 1.537051 |
| C13 | H37 | 1.092763 |
| C13 | C18 | 1.531678 |
| C14 | H39 | 1.092943 |
| C14 | H38 | 1.093203 |
| C14 | C16 | 1.519834 |
| C15 | C16 | 1.524977 |
| C15 | H40 | 1.093147 |
| C15 | H41 | 1.093655 |
| C16 | H42 | 1.090160 |
| C17 | C19 | 1.527299 |
| C17 | H44 | 1.092368 |
| C17 | H43 | 1.092488 |
| C18 | C19 | 1.527256 |
| C18 | H45 | 1.092418 |
| C18 | H46 | 1.092192 |
| C19 | H48 | 1.091927 |
| C19 | H47 | 1.090661 |
| C20 | C23 | 1.388131 |
| C20 | C22 | 1.400237 |
| C21 | C24 | 1.400782 |
| C22 | C25 | 1.385852 |
| C23 | C26 | 1.383846 |
| C23 | H49 | 1.082056 |
| C24 | H50 | 1.080803 |
| C24 | C28 | 1.371826 |
| C25 | H51 | 1.082425 |
| C25 | C27 | 1.388542 |
| C26 | H52 | 1.081100 |
| C26 | C27 | 1.387332 |
| C27 | C32 | 1.496243 |
| C28 | C30 | 1.396566 |
| C28 | H53 | 1.082247 |
| C29 | H54 | 1.083192 |
| C29 | C30 | 1.382409 |
| C30 | C33 | 1.492289 |
| C31 | H55 | 1.096435 |
| C31 | C34 | 1.513687 |
| C31 | H56 | 1.095270 |
| C34 | H57 | 1.093178 |
| C34 | H58 | 1.092805 |
| C34 | C35 | 1.521958 |
| C35 | H61 | 1.089787 |
| C35 | H59 | 1.089644 |
| C35 | H60 | 1.091820 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.64960890 | Eh |
| Nuclear Repulsion | 3845.69388072 | Eh |
| Electronic Energy | -5710.34348962 | Eh |
| One Electron Energy | -10209.84097583 | Eh |
| Two Electron Energy | 4499.49748621 | Eh |
| Potential Energy | -3722.05353406 | Eh |
| Kinetic Energy | 1857.40392516 | Eh |
| Virial Ratio | 2.00390097 | |
| Dispersion correction | -0.034817269 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.58361 | -19.42608 | 0.15753 |
| y | 43.10091 | -42.48768 | 0.61323 |
| z | 4.87181 | -4.53860 | 0.33321 |
| μ [Debye] | 1.81858 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.6496089 | Eh |
| Final Single Point Energy | -1864.68442617 | |
| Nuclear Repulsion | 3845.69388072 | Eh |
| Dispersion correction | -0.034817269 | Eh |
Report data
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