GENERAL INFO
| Title: | Metaflumizone_E_CONF108_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346611 |
| 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 | 1.336732 |
| F2 | C24 | 1.338229 |
| F3 | C24 | 1.342286 |
| F4 | C36 | 1.334928 |
| F5 | C36 | 1.333768 |
| F6 | C36 | 1.324013 |
| O7 | C32 | 1.393066 |
| O7 | C36 | 1.337728 |
| O8 | C29 | 1.218629 |
| N9 | N10 | 1.334807 |
| N9 | C14 | 1.275411 |
| N10 | C29 | 1.376896 |
| N10 | H47 | 1.013882 |
| N11 | C28 | 1.391359 |
| N11 | H48 | 1.012296 |
| N11 | C29 | 1.355966 |
| N12 | C35 | 1.151957 |
| C13 | C14 | 1.507915 |
| C13 | H38 | 1.094466 |
| C13 | H37 | 1.090507 |
| C13 | C16 | 1.511565 |
| C14 | C15 | 1.477848 |
| C15 | C17 | 1.391846 |
| C15 | C19 | 1.396168 |
| C16 | C20 | 1.392343 |
| C16 | C21 | 1.394064 |
| C17 | C18 | 1.389542 |
| C17 | H39 | 1.082557 |
| C18 | C22 | 1.388303 |
| C18 | C24 | 1.496836 |
| C19 | H40 | 1.081993 |
| C19 | C23 | 1.383081 |
| C20 | C25 | 1.384007 |
| C20 | H41 | 1.083164 |
| C21 | H42 | 1.083051 |
| C21 | C26 | 1.381864 |
| C22 | H43 | 1.081668 |
| C22 | C23 | 1.386700 |
| C23 | H44 | 1.081741 |
| C25 | H45 | 1.081804 |
| C25 | C27 | 1.392896 |
| C26 | H46 | 1.081762 |
| C26 | C27 | 1.394963 |
| C27 | C35 | 1.426193 |
| C28 | C31 | 1.395338 |
| C28 | C30 | 1.398107 |
| C30 | C33 | 1.381063 |
| C30 | H49 | 1.083664 |
| C31 | C34 | 1.387586 |
| C31 | H50 | 1.077332 |
| C32 | C34 | 1.381128 |
| C32 | C33 | 1.383718 |
| C33 | H51 | 1.082255 |
| C34 | H52 | 1.082259 |
Solvation input
| CPCM Dielectric | -0.04681260Eh |
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 | -1892.96861537 | Eh |
| Nuclear Repulsion | 3558.77242921 | Eh |
| Electronic Energy | -5451.74104457 | Eh |
| One Electron Energy | -9670.39749702 | Eh |
| Two Electron Energy | 4218.65645244 | Eh |
| Potential Energy | -3778.74666595 | Eh |
| Kinetic Energy | 1885.77805058 | Eh |
| Virial Ratio | 2.00381305 | |
| Dispersion correction | -0.025039976 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.83925 | 22.77895 | -1.06029 |
| y | 8.74607 | -11.91971 | -3.17364 |
| z | 4.31420 | -3.67873 | 0.63547 |
| μ [Debye] | 8.65708 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96861537 | Eh |
| Final Single Point Energy | -1892.99365535 | |
| CPCM Dielectric | -0.0468126 | Eh |
| Nuclear Repulsion | 3558.77242921 | Eh |
| Dispersion correction | -0.025039976 | Eh |
Report data
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