GENERAL INFO
| Title: | Metaflumizone_Z_CONF80_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346485 |
| 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 | 1.335641 |
| F2 | C24 | 1.338764 |
| F3 | C24 | 1.340871 |
| F4 | C36 | 1.333976 |
| F5 | C36 | 1.324151 |
| F6 | C36 | 1.335110 |
| O7 | C32 | 1.393297 |
| O7 | C36 | 1.338332 |
| O8 | C29 | 1.219031 |
| N9 | C14 | 1.273594 |
| N9 | N10 | 1.341107 |
| N10 | C29 | 1.374184 |
| N10 | H47 | 1.014961 |
| N11 | C29 | 1.357890 |
| N11 | C28 | 1.392375 |
| N11 | H48 | 1.012249 |
| N12 | C35 | 1.152356 |
| C13 | H38 | 1.093204 |
| C13 | H37 | 1.090882 |
| C13 | C14 | 1.503928 |
| C13 | C16 | 1.505339 |
| C14 | C15 | 1.483869 |
| C15 | C19 | 1.394911 |
| C15 | C17 | 1.391273 |
| C16 | C21 | 1.391479 |
| C16 | C20 | 1.394070 |
| C17 | C18 | 1.391593 |
| C17 | H39 | 1.084197 |
| C18 | C22 | 1.387101 |
| C18 | C24 | 1.498486 |
| C19 | C23 | 1.383173 |
| C19 | H40 | 1.082601 |
| C20 | C25 | 1.382335 |
| C20 | H41 | 1.083493 |
| C21 | C26 | 1.384396 |
| C21 | H42 | 1.082871 |
| C22 | H43 | 1.081187 |
| C22 | C23 | 1.387259 |
| C23 | H44 | 1.081639 |
| C25 | C27 | 1.395489 |
| C25 | H45 | 1.081957 |
| C26 | H46 | 1.081996 |
| C26 | C27 | 1.393483 |
| C27 | C35 | 1.426063 |
| C28 | C31 | 1.396241 |
| C28 | C30 | 1.398040 |
| C30 | H49 | 1.083797 |
| C30 | C33 | 1.382138 |
| C31 | H50 | 1.077151 |
| C31 | C34 | 1.386785 |
| C32 | C34 | 1.381081 |
| C32 | C33 | 1.383821 |
| C33 | H51 | 1.082223 |
| C34 | H52 | 1.082469 |
Solvation input
| CPCM Dielectric | -0.04626763Eh |
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 | -1892.96883235 | Eh |
| Nuclear Repulsion | 3566.67540486 | Eh |
| Electronic Energy | -5459.64423721 | Eh |
| One Electron Energy | -9686.50304802 | Eh |
| Two Electron Energy | 4226.85881081 | Eh |
| Potential Energy | -3778.73121385 | Eh |
| Kinetic Energy | 1885.76238150 | Eh |
| Virial Ratio | 2.00382151 | |
| Dispersion correction | -0.025079063 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.47477 | -23.56195 | 0.91282 |
| y | 18.07584 | -17.28063 | 0.79521 |
| z | 13.31465 | -10.08676 | 3.22789 |
| μ [Debye] | 8.76270 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96883235 | Eh |
| Final Single Point Energy | -1892.99391141 | |
| CPCM Dielectric | -0.04626763 | Eh |
| Nuclear Repulsion | 3566.67540486 | Eh |
| Dispersion correction | -0.025079063 | Eh |
Report data
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