GENERAL INFO
| Title: | Acynonapyr_CONF125_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348714 |
| 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 | 1.335937 |
| F2 | C32 | 1.340862 |
| F3 | C32 | 1.340840 |
| F4 | C33 | 1.334891 |
| F5 | C33 | 1.339880 |
| F6 | C33 | 1.338409 |
| O7 | C20 | 1.339586 |
| O7 | C16 | 1.421527 |
| O8 | C21 | 1.339061 |
| O8 | N10 | 1.414513 |
| O9 | C31 | 1.410950 |
| O9 | C22 | 1.340793 |
| N10 | C12 | 1.459054 |
| N10 | C13 | 1.462551 |
| N11 | C21 | 1.311012 |
| N11 | C29 | 1.328685 |
| C12 | C17 | 1.531150 |
| C12 | H36 | 1.092737 |
| C12 | C14 | 1.537798 |
| C13 | C15 | 1.533293 |
| C13 | C18 | 1.531557 |
| C13 | H37 | 1.091628 |
| C14 | H39 | 1.092943 |
| C14 | C16 | 1.528547 |
| C14 | H38 | 1.092707 |
| C15 | H40 | 1.092620 |
| C15 | H41 | 1.092692 |
| C15 | C16 | 1.522368 |
| C16 | H42 | 1.093198 |
| C17 | H43 | 1.092492 |
| C17 | C19 | 1.526851 |
| C17 | H44 | 1.092289 |
| C18 | H46 | 1.092223 |
| C18 | H45 | 1.092420 |
| C18 | C19 | 1.527083 |
| C19 | H48 | 1.091906 |
| C19 | H47 | 1.091165 |
| C20 | C23 | 1.383566 |
| C20 | C22 | 1.414534 |
| C21 | C24 | 1.401517 |
| C22 | C25 | 1.380437 |
| C23 | H49 | 1.080504 |
| C23 | C26 | 1.391882 |
| C24 | H50 | 1.080866 |
| C24 | C28 | 1.371928 |
| C25 | H51 | 1.081620 |
| C25 | C27 | 1.397601 |
| C26 | H52 | 1.080171 |
| C26 | C27 | 1.376415 |
| C27 | C32 | 1.493095 |
| C28 | H53 | 1.082172 |
| C28 | C30 | 1.397189 |
| C29 | C30 | 1.382470 |
| C29 | H54 | 1.083188 |
| C30 | C33 | 1.493592 |
| C31 | H55 | 1.097434 |
| C31 | C34 | 1.514770 |
| C31 | H56 | 1.098383 |
| C34 | H57 | 1.093041 |
| C34 | C35 | 1.521691 |
| C34 | H58 | 1.092633 |
| C35 | H61 | 1.088849 |
| C35 | H60 | 1.089780 |
| C35 | H59 | 1.091306 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65404575 | Eh |
| Nuclear Repulsion | 3784.11635337 | Eh |
| Electronic Energy | -5648.77039912 | Eh |
| One Electron Energy | -10086.63781809 | Eh |
| Two Electron Energy | 4437.86741897 | Eh |
| Potential Energy | -3722.04616849 | Eh |
| Kinetic Energy | 1857.39212273 | Eh |
| Virial Ratio | 2.00390974 | |
| Dispersion correction | -0.031039594 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.82983 | -13.04229 | -0.21245 |
| y | 8.23081 | -8.12532 | 0.10549 |
| z | -13.49324 | 13.41832 | -0.07492 |
| μ [Debye] | 0.63228 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65404575 | Eh |
| Final Single Point Energy | -1864.68508535 | |
| Nuclear Repulsion | 3784.11635337 | Eh |
| Dispersion correction | -0.031039594 | Eh |
Report data
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