GENERAL INFO
| Title: | Metaflumizone_Z_CONF50_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346496 |
| 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 | 1.335609 |
| F2 | C24 | 1.339677 |
| F3 | C24 | 1.340483 |
| F4 | C36 | 1.324185 |
| F5 | C36 | 1.335010 |
| F6 | C36 | 1.335070 |
| O7 | C32 | 1.392269 |
| O7 | C36 | 1.337446 |
| O8 | C29 | 1.219143 |
| N9 | C14 | 1.269926 |
| N9 | N10 | 1.338894 |
| N10 | C29 | 1.374090 |
| N10 | H47 | 1.014845 |
| N11 | C28 | 1.390374 |
| N11 | H48 | 1.012880 |
| N11 | C29 | 1.357984 |
| N12 | C35 | 1.152175 |
| C13 | C14 | 1.507825 |
| C13 | H38 | 1.094726 |
| C13 | C16 | 1.499188 |
| C13 | H37 | 1.093558 |
| C14 | C15 | 1.482674 |
| C15 | C17 | 1.389725 |
| C15 | C19 | 1.394667 |
| C16 | C20 | 1.392706 |
| C16 | C21 | 1.391829 |
| C17 | C18 | 1.390411 |
| C17 | H39 | 1.083385 |
| C18 | C24 | 1.498602 |
| C18 | C22 | 1.388343 |
| C19 | H40 | 1.083073 |
| C19 | C23 | 1.384025 |
| C20 | H41 | 1.082875 |
| C20 | C25 | 1.382511 |
| C21 | C26 | 1.383473 |
| C21 | H42 | 1.082864 |
| C22 | H43 | 1.081141 |
| C22 | C23 | 1.386598 |
| C23 | H44 | 1.081388 |
| C25 | C27 | 1.394939 |
| C25 | H45 | 1.081925 |
| C26 | C27 | 1.393657 |
| C26 | H46 | 1.081788 |
| C27 | C35 | 1.425724 |
| C28 | C31 | 1.398445 |
| C28 | C30 | 1.395811 |
| C30 | H49 | 1.077226 |
| C30 | C33 | 1.386461 |
| C31 | C34 | 1.381579 |
| C31 | H50 | 1.083935 |
| C32 | C33 | 1.381191 |
| C32 | C34 | 1.383633 |
| C33 | H51 | 1.082128 |
| C34 | H52 | 1.082457 |
Solvation input
| CPCM Dielectric | -0.04526450Eh |
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 | -1892.96810651 | Eh |
| Nuclear Repulsion | 3645.69415176 | Eh |
| Electronic Energy | -5538.66225826 | Eh |
| One Electron Energy | -9844.63300473 | Eh |
| Two Electron Energy | 4305.97074647 | Eh |
| Potential Energy | -3778.76153696 | Eh |
| Kinetic Energy | 1885.79343045 | Eh |
| Virial Ratio | 2.00380459 | |
| Dispersion correction | -0.027380334 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.51028 | -12.94275 | 4.56753 |
| y | 8.93371 | -9.77338 | -0.83967 |
| z | 16.89968 | -15.82967 | 1.07000 |
| μ [Debye] | 12.11356 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96810651 | Eh |
| Final Single Point Energy | -1892.99548684 | |
| CPCM Dielectric | -0.0452645 | Eh |
| Nuclear Repulsion | 3645.69415176 | Eh |
| Dispersion correction | -0.027380334 | Eh |
Report data
This HTML file
