GENERAL INFO
| Title: | Metaflumizone_Z_CONF83_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346482 |
| 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 | 1.341141 |
| F2 | C24 | 1.334803 |
| F3 | C24 | 1.340256 |
| F4 | C36 | 1.334442 |
| F5 | C36 | 1.323734 |
| F6 | C36 | 1.334537 |
| O7 | C36 | 1.337674 |
| O7 | C32 | 1.392887 |
| O8 | C29 | 1.219444 |
| N9 | C14 | 1.272261 |
| N9 | N10 | 1.341837 |
| N10 | C29 | 1.374207 |
| N10 | H47 | 1.014952 |
| N11 | C29 | 1.357640 |
| N11 | C28 | 1.391756 |
| N11 | H48 | 1.012115 |
| N12 | C35 | 1.151926 |
| C13 | C14 | 1.504024 |
| C13 | H38 | 1.094081 |
| C13 | H37 | 1.091975 |
| C13 | C16 | 1.504980 |
| C14 | C15 | 1.483999 |
| C15 | C17 | 1.389729 |
| C15 | C19 | 1.393663 |
| C16 | C20 | 1.390936 |
| C16 | C21 | 1.394294 |
| C17 | C18 | 1.391221 |
| C17 | H39 | 1.084078 |
| C18 | C24 | 1.498364 |
| C18 | C22 | 1.386894 |
| C19 | C23 | 1.383670 |
| C19 | H40 | 1.082956 |
| C20 | H41 | 1.082856 |
| C20 | C25 | 1.384026 |
| C21 | H42 | 1.083530 |
| C21 | C26 | 1.381677 |
| C22 | H43 | 1.081231 |
| C22 | C23 | 1.388204 |
| C23 | H44 | 1.081661 |
| C25 | H45 | 1.081852 |
| C25 | C27 | 1.392868 |
| C26 | C27 | 1.395674 |
| C26 | H46 | 1.081856 |
| C27 | C35 | 1.425952 |
| C28 | C30 | 1.396029 |
| C28 | C31 | 1.398176 |
| C30 | C33 | 1.387410 |
| C30 | H49 | 1.077270 |
| C31 | H50 | 1.083729 |
| C31 | C34 | 1.381343 |
| C32 | C33 | 1.380926 |
| C32 | C34 | 1.383962 |
| C33 | H51 | 1.082460 |
| C34 | H52 | 1.082243 |
Solvation input
| CPCM Dielectric | -0.04646222Eh |
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 | -1892.96824810 | Eh |
| Nuclear Repulsion | 3580.55986191 | Eh |
| Electronic Energy | -5473.52811000 | Eh |
| One Electron Energy | -9714.32583954 | Eh |
| Two Electron Energy | 4240.79772953 | Eh |
| Potential Energy | -3778.74494572 | Eh |
| Kinetic Energy | 1885.77669762 | Eh |
| Virial Ratio | 2.00381357 | |
| Dispersion correction | -0.025749979 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.76499 | -22.98296 | 0.78203 |
| y | 14.77182 | -13.84661 | 0.92521 |
| z | 23.63680 | -20.27011 | 3.36670 |
| μ [Debye] | 9.09461 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.9682481 | Eh |
| Final Single Point Energy | -1892.99399807 | |
| CPCM Dielectric | -0.04646222 | Eh |
| Nuclear Repulsion | 3580.55986191 | Eh |
| Dispersion correction | -0.025749979 | Eh |
Report data
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