GENERAL INFO
| Title: | Metaflumizone_E_CONF80_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346592 |
| 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 | 1.334787 |
| F2 | C24 | 1.340973 |
| F3 | C24 | 1.340352 |
| F4 | C36 | 1.324324 |
| F5 | C36 | 1.334915 |
| F6 | C36 | 1.334417 |
| O7 | C36 | 1.339033 |
| O7 | C32 | 1.392887 |
| O8 | C29 | 1.219322 |
| N9 | N10 | 1.334467 |
| N9 | C14 | 1.276509 |
| N10 | H47 | 1.014321 |
| N10 | C29 | 1.376542 |
| N11 | C29 | 1.356244 |
| N11 | C28 | 1.391941 |
| N11 | H48 | 1.012468 |
| N12 | C35 | 1.152023 |
| C13 | H37 | 1.090910 |
| C13 | C14 | 1.506457 |
| C13 | C16 | 1.509662 |
| C13 | H38 | 1.095095 |
| C14 | C15 | 1.476275 |
| C15 | C17 | 1.391058 |
| C15 | C19 | 1.398214 |
| C16 | C20 | 1.392863 |
| C16 | C21 | 1.393579 |
| C17 | H39 | 1.083711 |
| C17 | C18 | 1.391519 |
| C18 | C22 | 1.386246 |
| C18 | C24 | 1.497236 |
| C19 | H40 | 1.081996 |
| C19 | C23 | 1.381191 |
| C20 | C25 | 1.383110 |
| C20 | H41 | 1.083216 |
| C21 | H42 | 1.083380 |
| C21 | C26 | 1.382598 |
| C22 | H43 | 1.081329 |
| C22 | C23 | 1.389147 |
| C23 | H44 | 1.081972 |
| C25 | H45 | 1.081975 |
| C25 | C27 | 1.393521 |
| C26 | H46 | 1.081917 |
| C26 | C27 | 1.394377 |
| C27 | C35 | 1.426210 |
| C28 | C30 | 1.395901 |
| C28 | C31 | 1.398103 |
| C30 | H49 | 1.077317 |
| C30 | C33 | 1.387283 |
| C31 | C34 | 1.381770 |
| C31 | H50 | 1.083782 |
| C32 | C33 | 1.381093 |
| C32 | C34 | 1.383885 |
| C33 | H51 | 1.082637 |
| C34 | H52 | 1.082441 |
Solvation input
| CPCM Dielectric | -0.04695342Eh |
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 | -1892.96999736 | Eh |
| Nuclear Repulsion | 3563.01593445 | Eh |
| Electronic Energy | -5455.98593181 | Eh |
| One Electron Energy | -9678.83610244 | Eh |
| Two Electron Energy | 4222.85017063 | Eh |
| Potential Energy | -3778.72747416 | Eh |
| Kinetic Energy | 1885.75747680 | Eh |
| Virial Ratio | 2.00382473 | |
| Dispersion correction | -0.025059141 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.52875 | 21.09665 | -0.43211 |
| y | 7.08526 | -10.38089 | -3.29563 |
| z | 7.43319 | -5.69654 | 1.73665 |
| μ [Debye] | 9.53220 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96999736 | Eh |
| Final Single Point Energy | -1892.9950565 | |
| CPCM Dielectric | -0.04695342 | Eh |
| Nuclear Repulsion | 3563.01593445 | Eh |
| Dispersion correction | -0.025059141 | Eh |
Report data
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