GENERAL INFO
| Title: | Acynonapyr_CONF710_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348665 |
| 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 | 1.341167 |
| F2 | C32 | 1.341050 |
| F3 | C32 | 1.335180 |
| F4 | C33 | 1.334652 |
| F5 | C33 | 1.339392 |
| F6 | C33 | 1.339382 |
| O7 | C20 | 1.340675 |
| O7 | C16 | 1.418265 |
| O8 | N10 | 1.407527 |
| O8 | C21 | 1.346131 |
| O9 | C22 | 1.342382 |
| O9 | C31 | 1.412378 |
| N10 | C12 | 1.463661 |
| N10 | C13 | 1.462952 |
| N11 | C29 | 1.322652 |
| N11 | C21 | 1.314783 |
| C12 | C14 | 1.531426 |
| C12 | C17 | 1.531676 |
| C12 | H36 | 1.093572 |
| C13 | C18 | 1.532722 |
| C13 | C15 | 1.529157 |
| C13 | H37 | 1.093211 |
| C14 | H39 | 1.091976 |
| C14 | C16 | 1.528731 |
| C14 | H38 | 1.093333 |
| C15 | H41 | 1.093029 |
| C15 | C16 | 1.523742 |
| C15 | H40 | 1.091876 |
| C16 | H42 | 1.093458 |
| C17 | H44 | 1.091911 |
| C17 | C19 | 1.529394 |
| C17 | H43 | 1.092798 |
| C18 | H46 | 1.092701 |
| C18 | H45 | 1.091991 |
| C18 | C19 | 1.529666 |
| C19 | H48 | 1.091648 |
| C19 | H47 | 1.091352 |
| C20 | C22 | 1.414452 |
| C20 | C23 | 1.383435 |
| C21 | C24 | 1.397645 |
| C22 | C25 | 1.380530 |
| C23 | C26 | 1.392576 |
| C23 | H49 | 1.080920 |
| C24 | H50 | 1.078180 |
| C24 | C28 | 1.376988 |
| C25 | H51 | 1.081606 |
| C25 | C27 | 1.397233 |
| C26 | H52 | 1.080162 |
| C26 | C27 | 1.376905 |
| C27 | C32 | 1.494449 |
| C28 | C30 | 1.392307 |
| C28 | H53 | 1.082704 |
| C29 | C30 | 1.385170 |
| C29 | H54 | 1.083273 |
| C30 | C33 | 1.491692 |
| C31 | C34 | 1.521073 |
| C31 | H56 | 1.091320 |
| C31 | H55 | 1.097448 |
| C34 | H57 | 1.092428 |
| C34 | H58 | 1.092291 |
| C34 | C35 | 1.522089 |
| C35 | H60 | 1.091217 |
| C35 | H61 | 1.089033 |
| C35 | H59 | 1.091195 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65224523 | Eh |
| Nuclear Repulsion | 3746.76031244 | Eh |
| Electronic Energy | -5611.41255767 | Eh |
| One Electron Energy | -10011.38461564 | Eh |
| Two Electron Energy | 4399.97205797 | Eh |
| Potential Energy | -3722.04959036 | Eh |
| Kinetic Energy | 1857.39734512 | Eh |
| Virial Ratio | 2.00390595 | |
| Dispersion correction | -0.031397972 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.42454 | -21.96127 | 0.46327 |
| y | 14.03747 | -13.76006 | 0.27741 |
| z | -11.96573 | 11.44793 | -0.51780 |
| μ [Debye] | 1.90159 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65224523 | Eh |
| Final Single Point Energy | -1864.68364321 | |
| Nuclear Repulsion | 3746.76031244 | Eh |
| Dispersion correction | -0.031397972 | Eh |
Report data
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