GENERAL INFO
| Title: | Metaflumizone_Z_CONF44_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346500 |
| 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 | 1.340402 |
| F2 | C24 | 1.340116 |
| F3 | C24 | 1.334151 |
| F4 | C36 | 1.324018 |
| F5 | C36 | 1.335186 |
| F6 | C36 | 1.333916 |
| O7 | C36 | 1.338028 |
| O7 | C32 | 1.393577 |
| O8 | C29 | 1.219037 |
| N9 | C14 | 1.270321 |
| N9 | N10 | 1.338442 |
| N10 | C29 | 1.375434 |
| N10 | H47 | 1.015011 |
| N11 | C29 | 1.357502 |
| N11 | H48 | 1.012980 |
| N11 | C28 | 1.390938 |
| N12 | C35 | 1.152189 |
| C13 | C16 | 1.498715 |
| C13 | H38 | 1.093692 |
| C13 | C14 | 1.509414 |
| C13 | H37 | 1.094233 |
| C14 | C15 | 1.481698 |
| C15 | C17 | 1.389605 |
| C15 | C19 | 1.395825 |
| C16 | C20 | 1.392751 |
| C16 | C21 | 1.391374 |
| C17 | H39 | 1.083031 |
| C17 | C18 | 1.389675 |
| C18 | C24 | 1.498185 |
| C18 | C22 | 1.387660 |
| C19 | C23 | 1.384143 |
| C19 | H40 | 1.083102 |
| C20 | C25 | 1.382244 |
| C20 | H41 | 1.082985 |
| C21 | H42 | 1.082882 |
| C21 | C26 | 1.383436 |
| C22 | C23 | 1.387765 |
| C22 | H43 | 1.081241 |
| C23 | H44 | 1.081552 |
| C25 | H45 | 1.081760 |
| C25 | C27 | 1.394877 |
| C26 | H46 | 1.081753 |
| C26 | C27 | 1.393787 |
| C27 | C35 | 1.425709 |
| C28 | C30 | 1.395433 |
| C28 | C31 | 1.398141 |
| C30 | H49 | 1.077186 |
| C30 | C33 | 1.387462 |
| C31 | C34 | 1.381351 |
| C31 | H50 | 1.083280 |
| C32 | C33 | 1.381626 |
| C32 | C34 | 1.384120 |
| C33 | H51 | 1.081941 |
| C34 | H52 | 1.082376 |
Solvation input
| CPCM Dielectric | -0.04511683Eh |
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 | -1892.96762574 | Eh |
| Nuclear Repulsion | 3649.87286213 | Eh |
| Electronic Energy | -5542.84048786 | Eh |
| One Electron Energy | -9853.00890324 | Eh |
| Two Electron Energy | 4310.16841538 | Eh |
| Potential Energy | -3778.75580400 | Eh |
| Kinetic Energy | 1885.78817827 | Eh |
| Virial Ratio | 2.00380713 | |
| Dispersion correction | -0.027653337 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.48314 | -10.17395 | 4.30919 |
| y | 4.45592 | -5.59433 | -1.13841 |
| z | -6.16142 | 4.67992 | -1.48150 |
| μ [Debye] | 11.93831 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96762574 | Eh |
| Final Single Point Energy | -1892.99527907 | |
| CPCM Dielectric | -0.04511683 | Eh |
| Nuclear Repulsion | 3649.87286213 | Eh |
| Dispersion correction | -0.027653337 | Eh |
Report data
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