GENERAL INFO
| Title: | Metaflumizone_Z_CONF73_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346489 |
| 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 | 1.335331 |
| F2 | C24 | 1.342186 |
| F3 | C24 | 1.338402 |
| F4 | C36 | 1.335238 |
| F5 | C36 | 1.324277 |
| F6 | C36 | 1.334436 |
| O7 | C32 | 1.393619 |
| O7 | C36 | 1.337093 |
| O8 | C29 | 1.219667 |
| N9 | N10 | 1.341900 |
| N9 | C14 | 1.271051 |
| N10 | H47 | 1.014994 |
| N10 | C29 | 1.373281 |
| N11 | C28 | 1.391789 |
| N11 | C29 | 1.358236 |
| N11 | H48 | 1.012259 |
| N12 | C35 | 1.151986 |
| C13 | H37 | 1.090894 |
| C13 | C14 | 1.506854 |
| C13 | C16 | 1.504684 |
| C13 | H38 | 1.093598 |
| C14 | C15 | 1.486579 |
| C15 | C19 | 1.393161 |
| C15 | C17 | 1.390368 |
| C16 | C21 | 1.391947 |
| C16 | C20 | 1.393368 |
| C17 | H39 | 1.082630 |
| C17 | C18 | 1.389525 |
| C18 | C24 | 1.497196 |
| C18 | C22 | 1.388315 |
| C19 | H40 | 1.083026 |
| C19 | C23 | 1.385739 |
| C20 | C25 | 1.382512 |
| C20 | H41 | 1.083297 |
| C21 | C26 | 1.383421 |
| C21 | H42 | 1.082840 |
| C22 | H43 | 1.081544 |
| C22 | C23 | 1.386584 |
| C23 | H44 | 1.081650 |
| C25 | C27 | 1.395414 |
| C25 | H45 | 1.081955 |
| C26 | H46 | 1.081696 |
| C26 | C27 | 1.393543 |
| C27 | C35 | 1.426364 |
| C28 | C30 | 1.395950 |
| C28 | C31 | 1.398472 |
| C30 | H49 | 1.077270 |
| C30 | C33 | 1.387377 |
| C31 | C34 | 1.381730 |
| C31 | H50 | 1.083670 |
| C32 | C33 | 1.380857 |
| C32 | C34 | 1.383671 |
| C33 | H51 | 1.082468 |
| C34 | H52 | 1.082122 |
Solvation input
| CPCM Dielectric | -0.04516191Eh |
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 | -1892.96701084 | Eh |
| Nuclear Repulsion | 3609.48683645 | Eh |
| Electronic Energy | -5502.45384729 | Eh |
| One Electron Energy | -9772.13297317 | Eh |
| Two Electron Energy | 4269.67912588 | Eh |
| Potential Energy | -3778.74122531 | Eh |
| Kinetic Energy | 1885.77421447 | Eh |
| Virial Ratio | 2.00381424 | |
| Dispersion correction | -0.026797388 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.44053 | -17.69855 | 0.74198 |
| y | 1.55605 | -1.90487 | -0.34882 |
| z | 22.99661 | -19.29139 | 3.70522 |
| μ [Debye] | 9.64573 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96701084 | Eh |
| Final Single Point Energy | -1892.99380823 | |
| CPCM Dielectric | -0.04516191 | Eh |
| Nuclear Repulsion | 3609.48683645 | Eh |
| Dispersion correction | -0.026797388 | Eh |
Report data
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