GENERAL INFO
| Title: | Metaflumizone_Z_CONF76_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346487 |
| 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 | 1.337049 |
| F2 | C24 | 1.336239 |
| F3 | C24 | 1.342664 |
| F4 | C36 | 1.335555 |
| F5 | C36 | 1.324024 |
| F6 | C36 | 1.334411 |
| O7 | C32 | 1.392817 |
| O7 | C36 | 1.336509 |
| O8 | C29 | 1.219575 |
| N9 | C14 | 1.271265 |
| N9 | N10 | 1.341705 |
| N10 | C29 | 1.372841 |
| N10 | H47 | 1.014981 |
| N11 | C29 | 1.358121 |
| N11 | C28 | 1.391664 |
| N11 | H48 | 1.012133 |
| N12 | C35 | 1.151863 |
| C13 | H37 | 1.090965 |
| C13 | C14 | 1.507102 |
| C13 | C16 | 1.503786 |
| C13 | H38 | 1.094023 |
| C14 | C15 | 1.486326 |
| C15 | C19 | 1.392812 |
| C15 | C17 | 1.391063 |
| C16 | C21 | 1.391856 |
| C16 | C20 | 1.393212 |
| C17 | H39 | 1.082237 |
| C17 | C18 | 1.388840 |
| C18 | C24 | 1.497518 |
| C18 | C22 | 1.389219 |
| C19 | H40 | 1.083199 |
| C19 | C23 | 1.386140 |
| C20 | C25 | 1.382576 |
| C20 | H41 | 1.083254 |
| C21 | C26 | 1.383202 |
| C21 | H42 | 1.082866 |
| C22 | H43 | 1.081907 |
| C22 | C23 | 1.386135 |
| C23 | H44 | 1.081639 |
| C25 | C27 | 1.394966 |
| C25 | H45 | 1.081955 |
| C26 | H46 | 1.081696 |
| C26 | C27 | 1.393640 |
| C27 | C35 | 1.426164 |
| C28 | C30 | 1.396078 |
| C28 | C31 | 1.398285 |
| C30 | H49 | 1.077133 |
| C30 | C33 | 1.387086 |
| C31 | C34 | 1.381793 |
| C31 | H50 | 1.083633 |
| C32 | C33 | 1.380823 |
| C32 | C34 | 1.383587 |
| C33 | H51 | 1.082505 |
| C34 | H52 | 1.082145 |
Solvation input
| CPCM Dielectric | -0.04507024Eh |
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 | -1892.96707883 | Eh |
| Nuclear Repulsion | 3599.51652509 | Eh |
| Electronic Energy | -5492.48360392 | Eh |
| One Electron Energy | -9752.17023033 | Eh |
| Two Electron Energy | 4259.68662641 | Eh |
| Potential Energy | -3778.75197396 | Eh |
| Kinetic Energy | 1885.78489513 | Eh |
| Virial Ratio | 2.00380859 | |
| Dispersion correction | -0.026755678 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.23741 | -17.79158 | 0.44583 |
| y | 4.31450 | -4.30510 | 0.00940 |
| z | 20.47159 | -17.09392 | 3.37768 |
| μ [Debye] | 8.65987 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96707883 | Eh |
| Final Single Point Energy | -1892.99383451 | |
| CPCM Dielectric | -0.04507024 | Eh |
| Nuclear Repulsion | 3599.51652509 | Eh |
| Dispersion correction | -0.026755678 | Eh |
Report data
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