GENERAL INFO
| Title: | Acynonapyr_CONF488_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348615 |
| 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 | 1.343486 |
| F2 | C32 | 1.336229 |
| F3 | C32 | 1.342821 |
| F4 | C33 | 1.335657 |
| F5 | C33 | 1.342217 |
| F6 | C33 | 1.341845 |
| O7 | C20 | 1.340654 |
| O7 | C16 | 1.429310 |
| O8 | C21 | 1.342098 |
| O8 | N10 | 1.414826 |
| O9 | C31 | 1.421314 |
| O9 | C22 | 1.343565 |
| N10 | C13 | 1.464769 |
| N10 | C12 | 1.461751 |
| N11 | C21 | 1.317866 |
| N11 | C29 | 1.324617 |
| C12 | C17 | 1.530847 |
| C12 | H36 | 1.092394 |
| C12 | C14 | 1.535392 |
| C13 | H37 | 1.093220 |
| C13 | C15 | 1.533338 |
| C13 | C18 | 1.531141 |
| C14 | H39 | 1.092253 |
| C14 | C16 | 1.526909 |
| C14 | H38 | 1.093568 |
| C15 | H40 | 1.092455 |
| C15 | H41 | 1.093354 |
| C15 | C16 | 1.522675 |
| C16 | H42 | 1.091346 |
| C17 | C19 | 1.526919 |
| C17 | H43 | 1.091945 |
| C17 | H44 | 1.093021 |
| C18 | H46 | 1.091886 |
| C18 | H45 | 1.093276 |
| C18 | C19 | 1.527406 |
| C19 | H48 | 1.092044 |
| C19 | H47 | 1.090656 |
| C20 | C22 | 1.414534 |
| C20 | C23 | 1.384087 |
| C21 | C24 | 1.396691 |
| C22 | C25 | 1.380486 |
| C23 | C26 | 1.392453 |
| C23 | H49 | 1.080962 |
| C24 | H50 | 1.078704 |
| C24 | C28 | 1.376316 |
| C25 | C27 | 1.398715 |
| C25 | H51 | 1.082210 |
| C26 | C27 | 1.378865 |
| C26 | H52 | 1.081020 |
| C27 | C32 | 1.491442 |
| C28 | C30 | 1.393776 |
| C28 | H53 | 1.083064 |
| C29 | C30 | 1.384423 |
| C29 | H54 | 1.083492 |
| C30 | C33 | 1.489567 |
| C31 | C34 | 1.519229 |
| C31 | H55 | 1.091332 |
| C31 | H56 | 1.095686 |
| C34 | C35 | 1.521758 |
| C34 | H57 | 1.092876 |
| C34 | H58 | 1.092872 |
| C35 | H61 | 1.091838 |
| C35 | H60 | 1.090118 |
| C35 | H59 | 1.091835 |
Solvation input
| CPCM Dielectric | -0.03236641Eh |
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 | -1864.68032509 | Eh |
| Nuclear Repulsion | 3760.19324973 | Eh |
| Electronic Energy | -5624.87357482 | Eh |
| One Electron Energy | -10039.23751398 | Eh |
| Two Electron Energy | 4414.36393916 | Eh |
| Potential Energy | -3722.02654449 | Eh |
| Kinetic Energy | 1857.34621940 | Eh |
| Virial Ratio | 2.00394870 | |
| Dispersion correction | -0.031408860 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.83542 | -22.10923 | -0.27381 |
| y | 21.84741 | -20.44170 | 1.40570 |
| z | 4.97978 | -3.34964 | 1.63014 |
| μ [Debye] | 5.51536 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.68032509 | Eh |
| Final Single Point Energy | -1864.71173395 | |
| CPCM Dielectric | -0.03236641 | Eh |
| Nuclear Repulsion | 3760.19324973 | Eh |
| Dispersion correction | -0.031408860 | Eh |
Report data
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