GENERAL INFO
| Title: | Metaflumizone_Z_CONF72_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346490 |
| 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 | 1.337904 |
| F2 | C24 | 1.336034 |
| F3 | C24 | 1.342186 |
| F4 | C36 | 1.324061 |
| F5 | C36 | 1.334694 |
| F6 | C36 | 1.335957 |
| O7 | C32 | 1.393537 |
| O7 | C36 | 1.336564 |
| O8 | C29 | 1.219434 |
| N9 | C14 | 1.271173 |
| N9 | N10 | 1.342163 |
| N10 | C29 | 1.373050 |
| N10 | H47 | 1.015039 |
| N11 | C29 | 1.358221 |
| N11 | C28 | 1.391511 |
| N11 | H48 | 1.012114 |
| N12 | C35 | 1.152025 |
| C13 | H37 | 1.090973 |
| C13 | C14 | 1.506560 |
| C13 | C16 | 1.504539 |
| C13 | H38 | 1.093667 |
| C14 | C15 | 1.486227 |
| C15 | C19 | 1.392788 |
| C15 | C17 | 1.390441 |
| C16 | C20 | 1.391854 |
| C16 | C21 | 1.393405 |
| C17 | H39 | 1.082464 |
| C17 | C18 | 1.389040 |
| C18 | C24 | 1.497401 |
| C18 | C22 | 1.388868 |
| C19 | H40 | 1.083141 |
| C19 | C23 | 1.386039 |
| C20 | C25 | 1.383568 |
| C20 | H41 | 1.082783 |
| C21 | C26 | 1.382412 |
| C21 | H42 | 1.083241 |
| C22 | H43 | 1.081764 |
| C22 | C23 | 1.386700 |
| C23 | H44 | 1.081687 |
| C25 | H45 | 1.081719 |
| C25 | C27 | 1.393546 |
| C26 | C27 | 1.395431 |
| C26 | H46 | 1.081906 |
| C27 | C35 | 1.425914 |
| C28 | C30 | 1.396048 |
| C28 | C31 | 1.398361 |
| C30 | H49 | 1.077254 |
| C30 | C33 | 1.387364 |
| C31 | C34 | 1.381456 |
| C31 | H50 | 1.083637 |
| C32 | C33 | 1.380793 |
| C32 | C34 | 1.383771 |
| C33 | H51 | 1.082527 |
| C34 | H52 | 1.082130 |
Solvation input
| CPCM Dielectric | -0.04521997Eh |
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 | -1892.96738782 | Eh |
| Nuclear Repulsion | 3608.49274634 | Eh |
| Electronic Energy | -5501.46013416 | Eh |
| One Electron Energy | -9770.15549303 | Eh |
| Two Electron Energy | 4268.69535887 | Eh |
| Potential Energy | -3778.74537668 | Eh |
| Kinetic Energy | 1885.77798886 | Eh |
| Virial Ratio | 2.00381243 | |
| Dispersion correction | -0.026802376 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.41409 | -17.78026 | 0.63383 |
| y | 4.12351 | -4.08335 | 0.04016 |
| z | 22.34762 | -18.67323 | 3.67438 |
| μ [Debye] | 9.47802 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96738782 | Eh |
| Final Single Point Energy | -1892.99419019 | |
| CPCM Dielectric | -0.04521997 | Eh |
| Nuclear Repulsion | 3608.49274634 | Eh |
| Dispersion correction | -0.026802376 | Eh |
Report data
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