GENERAL INFO
| Title: | Acynonapyr_CONF690_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348666 |
| 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 | 1.340423 |
| F2 | C32 | 1.340879 |
| F3 | C32 | 1.335783 |
| F4 | C33 | 1.340054 |
| F5 | C33 | 1.339710 |
| F6 | C33 | 1.335269 |
| O7 | C16 | 1.418652 |
| O7 | C20 | 1.341282 |
| O8 | N10 | 1.407777 |
| O8 | C21 | 1.346207 |
| O9 | C31 | 1.412438 |
| O9 | C22 | 1.342040 |
| N10 | C12 | 1.463141 |
| N10 | C13 | 1.463967 |
| N11 | C21 | 1.315080 |
| N11 | C29 | 1.322639 |
| C12 | C14 | 1.530417 |
| C12 | H36 | 1.093171 |
| C12 | C17 | 1.533011 |
| C13 | C15 | 1.531390 |
| C13 | H37 | 1.093525 |
| C13 | C18 | 1.532207 |
| C14 | H38 | 1.092956 |
| C14 | H39 | 1.091953 |
| C14 | C16 | 1.523701 |
| C15 | H40 | 1.092141 |
| C15 | C16 | 1.528590 |
| C15 | H41 | 1.093332 |
| C16 | H42 | 1.093289 |
| C17 | H44 | 1.091966 |
| C17 | H43 | 1.092676 |
| C17 | C19 | 1.529920 |
| C18 | H45 | 1.091968 |
| C18 | C19 | 1.529366 |
| C18 | H46 | 1.092919 |
| C19 | H48 | 1.091753 |
| C19 | H47 | 1.091360 |
| C20 | C22 | 1.414015 |
| C20 | C23 | 1.383777 |
| C21 | C24 | 1.397766 |
| C22 | C25 | 1.380735 |
| C23 | C26 | 1.392142 |
| C23 | H49 | 1.080993 |
| C24 | C28 | 1.377481 |
| C24 | H50 | 1.078280 |
| C25 | C27 | 1.396529 |
| C25 | H51 | 1.081244 |
| C26 | C27 | 1.377314 |
| C26 | H52 | 1.080364 |
| C27 | C32 | 1.494323 |
| C28 | C30 | 1.392617 |
| C28 | H53 | 1.082746 |
| C29 | C30 | 1.385607 |
| C29 | H54 | 1.083195 |
| C30 | C33 | 1.492644 |
| C31 | H56 | 1.091507 |
| C31 | C34 | 1.521126 |
| C31 | H55 | 1.097256 |
| C34 | H58 | 1.092282 |
| C34 | C35 | 1.522577 |
| C34 | H57 | 1.092640 |
| C35 | H59 | 1.089102 |
| C35 | H61 | 1.091378 |
| C35 | H60 | 1.091248 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65212751 | Eh |
| Nuclear Repulsion | 3745.23861484 | Eh |
| Electronic Energy | -5609.89074235 | Eh |
| One Electron Energy | -10008.37000902 | Eh |
| Two Electron Energy | 4398.47926667 | Eh |
| Potential Energy | -3722.03047772 | Eh |
| Kinetic Energy | 1857.37835021 | Eh |
| Virial Ratio | 2.00391615 | |
| Dispersion correction | -0.031399930 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.53794 | -25.93798 | 0.59996 |
| y | 28.77088 | -27.90305 | 0.86783 |
| z | -2.32545 | 2.48195 | 0.15650 |
| μ [Debye] | 2.71100 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65212751 | Eh |
| Final Single Point Energy | -1864.68352744 | |
| Nuclear Repulsion | 3745.23861484 | Eh |
| Dispersion correction | -0.031399930 | Eh |
Report data
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