GENERAL INFO
| Title: | Metaflumizone_Z_CONF43_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346501 |
| 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 | 1.336334 |
| F2 | C24 | 1.341104 |
| F3 | C24 | 1.337727 |
| F4 | C36 | 1.333636 |
| F5 | C36 | 1.323571 |
| F6 | C36 | 1.334446 |
| O7 | C36 | 1.337734 |
| O7 | C32 | 1.392538 |
| O8 | C29 | 1.219467 |
| N9 | C14 | 1.270395 |
| N9 | N10 | 1.338906 |
| N10 | C29 | 1.374797 |
| N10 | H47 | 1.014672 |
| N11 | C28 | 1.391062 |
| N11 | C29 | 1.357806 |
| N11 | H48 | 1.012764 |
| N12 | C35 | 1.152606 |
| C13 | C14 | 1.508721 |
| C13 | H38 | 1.093665 |
| C13 | C16 | 1.499664 |
| C13 | H37 | 1.094327 |
| C14 | C15 | 1.482932 |
| C15 | C17 | 1.391181 |
| C15 | C19 | 1.395098 |
| C16 | C20 | 1.391652 |
| C16 | C21 | 1.393011 |
| C17 | H39 | 1.082932 |
| C17 | C18 | 1.390071 |
| C18 | C24 | 1.499089 |
| C18 | C22 | 1.388674 |
| C19 | C23 | 1.384410 |
| C19 | H40 | 1.083119 |
| C20 | H41 | 1.082949 |
| C20 | C25 | 1.383460 |
| C21 | C26 | 1.382694 |
| C21 | H42 | 1.082973 |
| C22 | C23 | 1.386511 |
| C22 | H43 | 1.081465 |
| C23 | H44 | 1.081563 |
| C25 | H45 | 1.081844 |
| C25 | C27 | 1.393973 |
| C26 | H46 | 1.081812 |
| C26 | C27 | 1.394826 |
| C27 | C35 | 1.426029 |
| C28 | C31 | 1.395858 |
| C28 | C30 | 1.398418 |
| C30 | C33 | 1.381823 |
| C30 | H49 | 1.083858 |
| C31 | H50 | 1.077186 |
| C31 | C34 | 1.386934 |
| C32 | C34 | 1.381344 |
| C32 | C33 | 1.383931 |
| C33 | H51 | 1.082378 |
| C34 | H52 | 1.082314 |
Solvation input
| CPCM Dielectric | -0.04520281Eh |
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 | -1892.96802087 | Eh |
| Nuclear Repulsion | 3642.81314627 | Eh |
| Electronic Energy | -5535.78116715 | Eh |
| One Electron Energy | -9838.86731332 | Eh |
| Two Electron Energy | 4303.08614617 | Eh |
| Potential Energy | -3778.74323527 | Eh |
| Kinetic Energy | 1885.77521440 | Eh |
| Virial Ratio | 2.00381424 | |
| Dispersion correction | -0.027422534 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.54575 | -10.30731 | 4.23844 |
| y | 4.81990 | -5.98798 | -1.16808 |
| z | -7.36088 | 5.85797 | -1.50291 |
| μ [Debye] | 11.80980 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96802087 | Eh |
| Final Single Point Energy | -1892.99544341 | |
| CPCM Dielectric | -0.04520281 | Eh |
| Nuclear Repulsion | 3642.81314627 | Eh |
| Dispersion correction | -0.027422534 | Eh |
Report data
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