GENERAL INFO
| Title: | Metaflumizone_Z_CONF54_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346493 |
| 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 | 1.340009 |
| F2 | C24 | 1.341875 |
| F3 | C24 | 1.334622 |
| F4 | C36 | 1.324063 |
| F5 | C36 | 1.335354 |
| F6 | C36 | 1.333915 |
| O7 | C32 | 1.393013 |
| O7 | C36 | 1.337659 |
| O8 | C29 | 1.219562 |
| N9 | N10 | 1.340660 |
| N9 | C14 | 1.273693 |
| N10 | C29 | 1.373378 |
| N10 | H47 | 1.014622 |
| N11 | C29 | 1.357487 |
| N11 | C28 | 1.392103 |
| N11 | H48 | 1.012099 |
| N12 | C35 | 1.152057 |
| C13 | H37 | 1.091635 |
| C13 | C14 | 1.507124 |
| C13 | C16 | 1.504784 |
| C13 | H38 | 1.093989 |
| C14 | C15 | 1.483053 |
| C15 | C19 | 1.395529 |
| C15 | C17 | 1.390715 |
| C16 | C21 | 1.391236 |
| C16 | C20 | 1.393878 |
| C17 | H39 | 1.083531 |
| C17 | C18 | 1.389052 |
| C18 | C22 | 1.388200 |
| C18 | C24 | 1.498347 |
| C19 | H40 | 1.083108 |
| C19 | C23 | 1.384384 |
| C20 | C25 | 1.381828 |
| C20 | H41 | 1.083467 |
| C21 | H42 | 1.082835 |
| C21 | C26 | 1.383914 |
| C22 | H43 | 1.081217 |
| C22 | C23 | 1.386806 |
| C23 | H44 | 1.081641 |
| C25 | C27 | 1.395452 |
| C25 | H45 | 1.081790 |
| C26 | H46 | 1.081817 |
| C26 | C27 | 1.393003 |
| C27 | C35 | 1.425924 |
| C28 | C30 | 1.396397 |
| C28 | C31 | 1.398015 |
| C30 | H49 | 1.076886 |
| C30 | C33 | 1.386223 |
| C31 | C34 | 1.382603 |
| C31 | H50 | 1.083668 |
| C32 | C34 | 1.383529 |
| C32 | C33 | 1.381186 |
| C33 | H51 | 1.082457 |
| C34 | H52 | 1.082131 |
Solvation input
| CPCM Dielectric | -0.04527366Eh |
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 | -1892.96730372 | Eh |
| Nuclear Repulsion | 3565.18836208 | Eh |
| Electronic Energy | -5458.15566580 | Eh |
| One Electron Energy | -9683.24616827 | Eh |
| Two Electron Energy | 4225.09050247 | Eh |
| Potential Energy | -3778.74499974 | Eh |
| Kinetic Energy | 1885.77769602 | Eh |
| Virial Ratio | 2.00381254 | |
| Dispersion correction | -0.026049380 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.38686 | -17.92287 | 0.46399 |
| y | 15.27184 | -15.24540 | 0.02644 |
| z | -7.10415 | 7.92546 | 0.82132 |
| μ [Debye] | 2.39867 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96730372 | Eh |
| Final Single Point Energy | -1892.9933531 | |
| CPCM Dielectric | -0.04527366 | Eh |
| Nuclear Repulsion | 3565.18836208 | Eh |
| Dispersion correction | -0.026049380 | Eh |
Report data
This HTML file
