GENERAL INFO
| Title: | Metaflumizone_Z_CONF18_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346507 |
| 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 | 1.340447 |
| F2 | C24 | 1.339190 |
| F3 | C24 | 1.334675 |
| F4 | C36 | 1.333058 |
| F5 | C36 | 1.324198 |
| F6 | C36 | 1.334983 |
| O7 | C32 | 1.386310 |
| O7 | C36 | 1.334601 |
| O8 | C29 | 1.219857 |
| N9 | N10 | 1.337843 |
| N9 | C14 | 1.269247 |
| N10 | H47 | 1.014412 |
| N10 | C29 | 1.376623 |
| N11 | H48 | 1.012764 |
| N11 | C29 | 1.356110 |
| N11 | C28 | 1.391596 |
| N12 | C35 | 1.152115 |
| C13 | H38 | 1.093446 |
| C13 | C14 | 1.508906 |
| C13 | C16 | 1.498818 |
| C13 | H37 | 1.094558 |
| C14 | C15 | 1.481434 |
| C15 | C17 | 1.389499 |
| C15 | C19 | 1.395122 |
| C16 | C20 | 1.392862 |
| C16 | C21 | 1.391546 |
| C17 | H39 | 1.083479 |
| C17 | C18 | 1.389017 |
| C18 | C24 | 1.495967 |
| C18 | C22 | 1.387971 |
| C19 | C23 | 1.384668 |
| C19 | H40 | 1.083251 |
| C20 | H41 | 1.083124 |
| C20 | C25 | 1.382400 |
| C21 | H42 | 1.083069 |
| C21 | C26 | 1.383245 |
| C22 | C23 | 1.386857 |
| C22 | H43 | 1.081491 |
| C23 | H44 | 1.081616 |
| C25 | H45 | 1.081781 |
| C25 | C27 | 1.394839 |
| C26 | C27 | 1.394178 |
| C26 | H46 | 1.081914 |
| C27 | C35 | 1.425814 |
| C28 | C30 | 1.394937 |
| C28 | C31 | 1.394669 |
| C30 | C33 | 1.385373 |
| C30 | H49 | 1.077741 |
| C31 | H50 | 1.083839 |
| C31 | C34 | 1.383547 |
| C32 | C33 | 1.383950 |
| C32 | C34 | 1.386118 |
| C33 | H51 | 1.082995 |
| C34 | H52 | 1.080873 |
Solvation input
| CPCM Dielectric | -0.04477759Eh |
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 | -1892.96568664 | Eh |
| Nuclear Repulsion | 3654.11745885 | Eh |
| Electronic Energy | -5547.08314549 | Eh |
| One Electron Energy | -9861.46261564 | Eh |
| Two Electron Energy | 4314.37947015 | Eh |
| Potential Energy | -3778.75468738 | Eh |
| Kinetic Energy | 1885.78900075 | Eh |
| Virial Ratio | 2.00380567 | |
| Dispersion correction | -0.027597230 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.88665 | -9.59247 | 4.29419 |
| y | 0.08638 | -1.02201 | -0.93563 |
| z | -13.02089 | 11.65388 | -1.36701 |
| μ [Debye] | 11.69894 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96568664 | Eh |
| Final Single Point Energy | -1892.99328387 | |
| CPCM Dielectric | -0.04477759 | Eh |
| Nuclear Repulsion | 3654.11745885 | Eh |
| Dispersion correction | -0.027597230 | Eh |
Report data
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