GENERAL INFO
| Title: | Acynonapyr_CONF150_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348639 |
| 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 | 1.336071 |
| F2 | C32 | 1.343267 |
| F3 | C32 | 1.343418 |
| F4 | C33 | 1.338152 |
| F5 | C33 | 1.338007 |
| F6 | C33 | 1.342495 |
| O7 | C16 | 1.431462 |
| O7 | C20 | 1.340123 |
| O8 | N10 | 1.416771 |
| O8 | C21 | 1.337945 |
| O9 | C31 | 1.420222 |
| O9 | C22 | 1.342734 |
| N10 | C12 | 1.462101 |
| N10 | C13 | 1.464004 |
| N11 | C29 | 1.328577 |
| N11 | C21 | 1.313429 |
| C12 | C14 | 1.536065 |
| C12 | C17 | 1.530610 |
| C12 | H36 | 1.092542 |
| C13 | H37 | 1.091882 |
| C13 | C15 | 1.534194 |
| C13 | C18 | 1.530798 |
| C14 | H39 | 1.092496 |
| C14 | C16 | 1.522940 |
| C14 | H38 | 1.093527 |
| C15 | H41 | 1.093751 |
| C15 | H40 | 1.091762 |
| C15 | C16 | 1.525633 |
| C16 | H42 | 1.091886 |
| C17 | H43 | 1.091909 |
| C17 | C19 | 1.527359 |
| C17 | H44 | 1.092944 |
| C18 | H45 | 1.093086 |
| C18 | C19 | 1.527185 |
| C18 | H46 | 1.091957 |
| C19 | H48 | 1.092118 |
| C19 | H47 | 1.090443 |
| C20 | C22 | 1.414849 |
| C20 | C23 | 1.383897 |
| C21 | C24 | 1.400159 |
| C22 | C25 | 1.380528 |
| C23 | C26 | 1.392931 |
| C23 | H49 | 1.080801 |
| C24 | H50 | 1.081461 |
| C24 | C28 | 1.372413 |
| C25 | C27 | 1.399288 |
| C25 | H51 | 1.082394 |
| C26 | C27 | 1.378781 |
| C26 | H52 | 1.080942 |
| C27 | C32 | 1.492288 |
| C28 | H53 | 1.082138 |
| C28 | C30 | 1.396803 |
| C29 | H54 | 1.083832 |
| C29 | C30 | 1.382176 |
| C30 | C33 | 1.489527 |
| C31 | C34 | 1.513169 |
| C31 | H55 | 1.096552 |
| C31 | H56 | 1.096436 |
| C34 | H57 | 1.093007 |
| C34 | H58 | 1.092957 |
| C34 | C35 | 1.520859 |
| C35 | H60 | 1.091499 |
| C35 | H59 | 1.089951 |
| C35 | H61 | 1.091497 |
Solvation input
| CPCM Dielectric | -0.03066974Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.68068830 | Eh |
| Nuclear Repulsion | 3767.92310016 | Eh |
| Electronic Energy | -5632.60378846 | Eh |
| One Electron Energy | -10054.95858969 | Eh |
| Two Electron Energy | 4422.35480123 | Eh |
| Potential Energy | -3722.02879116 | Eh |
| Kinetic Energy | 1857.34810286 | Eh |
| Virial Ratio | 2.00394788 | |
| Dispersion correction | -0.030543650 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.29764 | -20.11432 | 0.18332 |
| y | 36.98472 | -35.61907 | 1.36565 |
| z | -0.65019 | 0.76841 | 0.11822 |
| μ [Debye] | 3.51521 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.6806883 | Eh |
| Final Single Point Energy | -1864.71123195 | |
| CPCM Dielectric | -0.03066974 | Eh |
| Nuclear Repulsion | 3767.92310016 | Eh |
| Dispersion correction | -0.030543650 | Eh |
Report data
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