GENERAL INFO
| Title: | Metaflumizone_Z_CONF40_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346503 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H16F6N4O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C24 | 1.333902 |
| F2 | C24 | 1.341131 |
| F3 | C24 | 1.340021 |
| F4 | C36 | 1.324041 |
| F5 | C36 | 1.333495 |
| F6 | C36 | 1.335333 |
| O7 | C32 | 1.392693 |
| O7 | C36 | 1.337670 |
| O8 | C29 | 1.219507 |
| N9 | C14 | 1.272573 |
| N9 | N10 | 1.341572 |
| N10 | C29 | 1.372972 |
| N10 | H47 | 1.014771 |
| N11 | C28 | 1.391774 |
| N11 | C29 | 1.357537 |
| N11 | H48 | 1.012075 |
| N12 | C35 | 1.152227 |
| C13 | C14 | 1.503150 |
| C13 | H38 | 1.091062 |
| C13 | H37 | 1.093534 |
| C13 | C16 | 1.505723 |
| C14 | C15 | 1.482897 |
| C15 | C19 | 1.394508 |
| C15 | C17 | 1.388603 |
| C16 | C20 | 1.393371 |
| C16 | C21 | 1.391584 |
| C17 | C18 | 1.388290 |
| C17 | H39 | 1.083478 |
| C18 | C22 | 1.387543 |
| C18 | C24 | 1.495779 |
| C19 | H40 | 1.083316 |
| C19 | C23 | 1.385092 |
| C20 | C25 | 1.382073 |
| C20 | H41 | 1.083363 |
| C21 | H42 | 1.082890 |
| C21 | C26 | 1.384159 |
| C22 | H43 | 1.081497 |
| C22 | C23 | 1.387517 |
| C23 | H44 | 1.081634 |
| C25 | C27 | 1.395292 |
| C25 | H45 | 1.081886 |
| C26 | H46 | 1.081793 |
| C26 | C27 | 1.393195 |
| C27 | C35 | 1.426240 |
| C28 | C31 | 1.396214 |
| C28 | C30 | 1.398100 |
| C30 | H49 | 1.083716 |
| C30 | C33 | 1.382356 |
| C31 | C34 | 1.386320 |
| C31 | H50 | 1.077017 |
| C32 | C33 | 1.383611 |
| C32 | C34 | 1.381189 |
| C33 | H51 | 1.082134 |
| C34 | H52 | 1.082464 |
Solvation input
| CPCM Dielectric | -0.04494611Eh |
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 | -1892.96869522 | Eh |
| Nuclear Repulsion | 3547.49095136 | Eh |
| Electronic Energy | -5440.45964658 | Eh |
| One Electron Energy | -9647.75872014 | Eh |
| Two Electron Energy | 4207.29907357 | Eh |
| Potential Energy | -3778.76471257 | Eh |
| Kinetic Energy | 1885.79601735 | Eh |
| Virial Ratio | 2.00380353 | |
| Dispersion correction | -0.025459332 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.89386 | -20.02422 | 0.86964 |
| y | 18.50768 | -18.46938 | 0.03830 |
| z | 10.36364 | -11.29183 | -0.92819 |
| μ [Debye] | 3.23446 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96869522 | Eh |
| Final Single Point Energy | -1892.99415455 | |
| CPCM Dielectric | -0.04494611 | Eh |
| Nuclear Repulsion | 3547.49095136 | Eh |
| Dispersion correction | -0.025459332 | Eh |
Report data
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