GENERAL INFO
| Title: | Metaflumizone_E_CONF85_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346587 |
| 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 | 1.341207 |
| F2 | C24 | 1.338286 |
| F3 | C24 | 1.337401 |
| F4 | C36 | 1.335014 |
| F5 | C36 | 1.324049 |
| F6 | C36 | 1.334135 |
| O7 | C32 | 1.392612 |
| O7 | C36 | 1.337960 |
| O8 | C29 | 1.218228 |
| N9 | N10 | 1.331229 |
| N9 | C14 | 1.274795 |
| N10 | C29 | 1.378738 |
| N10 | H47 | 1.014432 |
| N11 | C29 | 1.355369 |
| N11 | C28 | 1.390677 |
| N11 | H48 | 1.011987 |
| N12 | C35 | 1.151939 |
| C13 | C14 | 1.505538 |
| C13 | H38 | 1.091238 |
| C13 | H37 | 1.093849 |
| C13 | C16 | 1.510203 |
| C14 | C15 | 1.481157 |
| C15 | C17 | 1.398489 |
| C15 | C19 | 1.392338 |
| C16 | C20 | 1.393245 |
| C16 | C21 | 1.393559 |
| C17 | C18 | 1.382926 |
| C17 | H39 | 1.081074 |
| C18 | C22 | 1.393103 |
| C18 | C24 | 1.497947 |
| C19 | H40 | 1.081347 |
| C19 | C23 | 1.388444 |
| C20 | C25 | 1.382798 |
| C20 | H41 | 1.083061 |
| C21 | H42 | 1.082795 |
| C21 | C26 | 1.383005 |
| C22 | H43 | 1.082269 |
| C22 | C23 | 1.382113 |
| C23 | H44 | 1.081607 |
| C25 | H45 | 1.081756 |
| C25 | C27 | 1.393605 |
| C26 | C27 | 1.393731 |
| C26 | H46 | 1.081819 |
| C27 | C35 | 1.426139 |
| C28 | C31 | 1.395220 |
| C28 | C30 | 1.397863 |
| C30 | H49 | 1.083784 |
| C30 | C33 | 1.380868 |
| C31 | C34 | 1.387310 |
| C31 | H50 | 1.077581 |
| C32 | C34 | 1.381116 |
| C32 | C33 | 1.383626 |
| C33 | H51 | 1.081988 |
| C34 | H52 | 1.082421 |
Solvation input
| CPCM Dielectric | -0.04772168Eh |
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 | -1892.96917183 | Eh |
| Nuclear Repulsion | 3601.83746155 | Eh |
| Electronic Energy | -5494.80663337 | Eh |
| One Electron Energy | -9756.43295403 | Eh |
| Two Electron Energy | 4261.62632066 | Eh |
| Potential Energy | -3778.74197690 | Eh |
| Kinetic Energy | 1885.77280507 | Eh |
| Virial Ratio | 2.00381614 | |
| Dispersion correction | -0.025272042 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -46.83313 | 44.59957 | -2.23356 |
| y | 16.55468 | -18.18981 | -1.63514 |
| z | -9.96881 | 7.94360 | -2.02521 |
| μ [Debye] | 8.71801 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96917183 | Eh |
| Final Single Point Energy | -1892.99444387 | |
| CPCM Dielectric | -0.04772168 | Eh |
| Nuclear Repulsion | 3601.83746155 | Eh |
| Dispersion correction | -0.025272042 | Eh |
Report data
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