GENERAL INFO
| Title: | Acynonapyr_CONF127_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348649 |
| 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 | 1.343600 |
| F2 | C32 | 1.336200 |
| F3 | C32 | 1.343842 |
| F4 | C33 | 1.337505 |
| F5 | C33 | 1.340316 |
| F6 | C33 | 1.342121 |
| O7 | C20 | 1.338813 |
| O7 | C16 | 1.430484 |
| O8 | C21 | 1.338414 |
| O8 | N10 | 1.417008 |
| O9 | C31 | 1.420505 |
| O9 | C22 | 1.341527 |
| N10 | C12 | 1.461949 |
| N10 | C13 | 1.465325 |
| N11 | C29 | 1.329376 |
| N11 | C21 | 1.312806 |
| C12 | C17 | 1.530625 |
| C12 | H36 | 1.092636 |
| C12 | C14 | 1.537732 |
| C13 | C18 | 1.530806 |
| C13 | H37 | 1.091795 |
| C13 | C15 | 1.532415 |
| C14 | H38 | 1.093551 |
| C14 | H39 | 1.092746 |
| C14 | C16 | 1.526441 |
| C15 | H40 | 1.092527 |
| C15 | H41 | 1.093640 |
| C15 | C16 | 1.521914 |
| C16 | H42 | 1.091472 |
| C17 | H43 | 1.092124 |
| C17 | H44 | 1.092977 |
| C17 | C19 | 1.526438 |
| C18 | C19 | 1.527080 |
| C18 | H46 | 1.092162 |
| C18 | H45 | 1.093291 |
| C19 | H48 | 1.092145 |
| C19 | H47 | 1.090960 |
| C20 | C23 | 1.383641 |
| C20 | C22 | 1.415180 |
| C21 | C24 | 1.400995 |
| C22 | C25 | 1.379673 |
| C23 | H49 | 1.081251 |
| C23 | C26 | 1.393772 |
| C24 | H50 | 1.081531 |
| C24 | C28 | 1.372219 |
| C25 | H51 | 1.082230 |
| C25 | C27 | 1.398714 |
| C26 | C27 | 1.379038 |
| C26 | H52 | 1.080977 |
| C27 | C32 | 1.491605 |
| C28 | C30 | 1.398667 |
| C28 | H53 | 1.082627 |
| C29 | C30 | 1.380857 |
| C29 | H54 | 1.083275 |
| C30 | C33 | 1.490490 |
| C31 | H56 | 1.095934 |
| C31 | C34 | 1.512471 |
| C31 | H55 | 1.096748 |
| C34 | H58 | 1.092900 |
| C34 | H57 | 1.093282 |
| C34 | C35 | 1.521289 |
| C35 | H61 | 1.092208 |
| C35 | H59 | 1.090603 |
| C35 | H60 | 1.090647 |
Solvation input
| CPCM Dielectric | -0.03034580Eh |
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 | -1864.68084928 | Eh |
| Nuclear Repulsion | 3789.29071592 | Eh |
| Electronic Energy | -5653.97156519 | Eh |
| One Electron Energy | -10097.76873538 | Eh |
| Two Electron Energy | 4443.79717019 | Eh |
| Potential Energy | -3722.02048072 | Eh |
| Kinetic Energy | 1857.33963145 | Eh |
| Virial Ratio | 2.00395254 | |
| Dispersion correction | -0.031082439 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.31301 | -10.26609 | 0.04692 |
| y | 5.56863 | -5.45868 | 0.10995 |
| z | -7.67445 | 7.65683 | -0.01763 |
| μ [Debye] | 0.30713 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.68084928 | Eh |
| Final Single Point Energy | -1864.71193171 | |
| CPCM Dielectric | -0.0303458 | Eh |
| Nuclear Repulsion | 3789.29071592 | Eh |
| Dispersion correction | -0.031082439 | Eh |
Report data
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