GENERAL INFO
| Title: | Acynonapyr_CONF769_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348660 |
| 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 | 1.340108 |
| F2 | C32 | 1.335483 |
| F3 | C32 | 1.340652 |
| F4 | C33 | 1.339570 |
| F5 | C33 | 1.335389 |
| F6 | C33 | 1.339038 |
| O7 | C16 | 1.418336 |
| O7 | C20 | 1.341179 |
| O8 | N10 | 1.408324 |
| O8 | C21 | 1.346629 |
| O9 | C22 | 1.340166 |
| O9 | C31 | 1.411378 |
| N10 | C13 | 1.463343 |
| N10 | C12 | 1.462752 |
| N11 | C21 | 1.315662 |
| N11 | C29 | 1.322189 |
| C12 | C14 | 1.531389 |
| C12 | H36 | 1.093326 |
| C12 | C17 | 1.532100 |
| C13 | C15 | 1.530262 |
| C13 | H37 | 1.093327 |
| C13 | C18 | 1.533691 |
| C14 | C16 | 1.529009 |
| C14 | H39 | 1.092172 |
| C14 | H38 | 1.093270 |
| C15 | H41 | 1.093056 |
| C15 | C16 | 1.522223 |
| C15 | H40 | 1.091808 |
| C16 | H42 | 1.092738 |
| C17 | H43 | 1.092935 |
| C17 | C19 | 1.529461 |
| C17 | H44 | 1.091911 |
| C18 | H45 | 1.091965 |
| C18 | C19 | 1.530875 |
| C18 | H46 | 1.092715 |
| C19 | H48 | 1.091647 |
| C19 | H47 | 1.091307 |
| C20 | C23 | 1.382827 |
| C20 | C22 | 1.414185 |
| C21 | C24 | 1.397254 |
| C22 | C25 | 1.379990 |
| C23 | C26 | 1.392497 |
| C23 | H49 | 1.080739 |
| C24 | C28 | 1.377407 |
| C24 | H50 | 1.078209 |
| C25 | C27 | 1.397942 |
| C25 | H51 | 1.081664 |
| C26 | H52 | 1.080178 |
| C26 | C27 | 1.376301 |
| C27 | C32 | 1.493227 |
| C28 | H53 | 1.082359 |
| C28 | C30 | 1.391936 |
| C29 | H54 | 1.083542 |
| C29 | C30 | 1.386050 |
| C30 | C33 | 1.492466 |
| C31 | H56 | 1.098167 |
| C31 | H55 | 1.097269 |
| C31 | C34 | 1.514814 |
| C34 | H57 | 1.093023 |
| C34 | H58 | 1.092628 |
| C34 | C35 | 1.521819 |
| C35 | H61 | 1.089647 |
| C35 | H60 | 1.091351 |
| C35 | H59 | 1.088783 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65431281 | Eh |
| Nuclear Repulsion | 3756.29969235 | Eh |
| Electronic Energy | -5620.95400515 | Eh |
| One Electron Energy | -10030.44099155 | Eh |
| Two Electron Energy | 4409.48698640 | Eh |
| Potential Energy | -3722.05351266 | Eh |
| Kinetic Energy | 1857.39919985 | Eh |
| Virial Ratio | 2.00390606 | |
| Dispersion correction | -0.031279759 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.72124 | -17.30628 | 0.41496 |
| y | 24.97265 | -24.42220 | 0.55045 |
| z | -9.38274 | 8.94451 | -0.43823 |
| μ [Debye] | 2.07625 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65431281 | Eh |
| Final Single Point Energy | -1864.68559256 | |
| Nuclear Repulsion | 3756.29969235 | Eh |
| Dispersion correction | -0.031279759 | Eh |
Report data
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