GENERAL INFO
| Title: | Acynonapyr_CONF718_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348602 |
| 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 | 1.343484 |
| F2 | C32 | 1.342628 |
| F3 | C32 | 1.336430 |
| F4 | C33 | 1.342644 |
| F5 | C33 | 1.342828 |
| F6 | C33 | 1.336519 |
| O7 | C20 | 1.340962 |
| O7 | C16 | 1.429392 |
| O8 | N10 | 1.411629 |
| O8 | C21 | 1.344279 |
| O9 | C31 | 1.423053 |
| O9 | C22 | 1.343958 |
| N10 | C13 | 1.464294 |
| N10 | C12 | 1.464561 |
| N11 | C29 | 1.325350 |
| N11 | C21 | 1.317411 |
| C12 | C14 | 1.531377 |
| C12 | C17 | 1.531300 |
| C12 | H36 | 1.093289 |
| C13 | C18 | 1.531134 |
| C13 | C15 | 1.530137 |
| C13 | H37 | 1.092769 |
| C14 | H39 | 1.091278 |
| C14 | C16 | 1.528101 |
| C14 | H38 | 1.094041 |
| C15 | H41 | 1.093551 |
| C15 | C16 | 1.524292 |
| C15 | H40 | 1.091983 |
| C16 | H42 | 1.092278 |
| C17 | H44 | 1.093057 |
| C17 | C19 | 1.527995 |
| C17 | H43 | 1.092564 |
| C18 | H46 | 1.092941 |
| C18 | H45 | 1.093524 |
| C18 | C19 | 1.528399 |
| C19 | H48 | 1.092141 |
| C19 | H47 | 1.091205 |
| C20 | C23 | 1.383642 |
| C20 | C22 | 1.414404 |
| C21 | C24 | 1.397105 |
| C22 | C25 | 1.381326 |
| C23 | C26 | 1.392116 |
| C23 | H49 | 1.081279 |
| C24 | H50 | 1.078289 |
| C24 | C28 | 1.376140 |
| C25 | H51 | 1.082387 |
| C25 | C27 | 1.398754 |
| C26 | H52 | 1.080865 |
| C26 | C27 | 1.379877 |
| C27 | C32 | 1.492921 |
| C28 | C30 | 1.393897 |
| C28 | H53 | 1.083185 |
| C29 | C30 | 1.384264 |
| C29 | H54 | 1.083307 |
| C30 | C33 | 1.489985 |
| C31 | C34 | 1.517930 |
| C31 | H55 | 1.095005 |
| C31 | H56 | 1.091191 |
| C34 | C35 | 1.520763 |
| C34 | H57 | 1.093841 |
| C34 | H58 | 1.092890 |
| C35 | H61 | 1.090782 |
| C35 | H59 | 1.091207 |
| C35 | H60 | 1.092313 |
Solvation input
| CPCM Dielectric | -0.03131645Eh |
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 | -1864.67848315 | Eh |
| Nuclear Repulsion | 3796.75026946 | Eh |
| Electronic Energy | -5661.42875261 | Eh |
| One Electron Energy | -10111.78584193 | Eh |
| Two Electron Energy | 4450.35708931 | Eh |
| Potential Energy | -3722.00586255 | Eh |
| Kinetic Energy | 1857.32737940 | Eh |
| Virial Ratio | 2.00395789 | |
| Dispersion correction | -0.032268717 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.99993 | -13.28732 | 0.71260 |
| y | 20.31364 | -19.92688 | 0.38676 |
| z | -12.98080 | 12.42787 | -0.55294 |
| μ [Debye] | 2.49450 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.67848315 | Eh |
| Final Single Point Energy | -1864.71075187 | |
| CPCM Dielectric | -0.03131645 | Eh |
| Nuclear Repulsion | 3796.75026946 | Eh |
| Dispersion correction | -0.032268717 | Eh |
Report data
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