GENERAL INFO
| Title: | Metaflumizone_E_CONF62_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346599 |
| 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 | 1.338623 |
| F2 | C24 | 1.336416 |
| F3 | C24 | 1.341259 |
| F4 | C36 | 1.333998 |
| F5 | C36 | 1.334527 |
| F6 | C36 | 1.323387 |
| O7 | C36 | 1.338218 |
| O7 | C32 | 1.392310 |
| O8 | C29 | 1.218863 |
| N9 | N10 | 1.333369 |
| N9 | C14 | 1.276407 |
| N10 | C29 | 1.377535 |
| N10 | H47 | 1.013997 |
| N11 | H48 | 1.012529 |
| N11 | C29 | 1.355496 |
| N11 | C28 | 1.391485 |
| N12 | C35 | 1.152034 |
| C13 | H38 | 1.095204 |
| C13 | H37 | 1.090580 |
| C13 | C14 | 1.505502 |
| C13 | C16 | 1.509789 |
| C14 | C15 | 1.476706 |
| C15 | C19 | 1.393654 |
| C15 | C17 | 1.394808 |
| C16 | C20 | 1.392678 |
| C16 | C21 | 1.393622 |
| C17 | C18 | 1.384380 |
| C17 | H39 | 1.081773 |
| C18 | C22 | 1.390705 |
| C18 | C24 | 1.496791 |
| C19 | H40 | 1.081933 |
| C19 | C23 | 1.386848 |
| C20 | C25 | 1.383255 |
| C20 | H41 | 1.083078 |
| C21 | C26 | 1.382243 |
| C21 | H42 | 1.082991 |
| C22 | H43 | 1.081569 |
| C22 | C23 | 1.384543 |
| C23 | H44 | 1.081544 |
| C25 | H45 | 1.081706 |
| C25 | C27 | 1.393134 |
| C26 | H46 | 1.081648 |
| C26 | C27 | 1.394237 |
| C27 | C35 | 1.426341 |
| C28 | C31 | 1.395343 |
| C28 | C30 | 1.397909 |
| C30 | C33 | 1.381293 |
| C30 | H49 | 1.083760 |
| C31 | H50 | 1.077345 |
| C31 | C34 | 1.387417 |
| C32 | C34 | 1.381151 |
| C32 | C33 | 1.383780 |
| C33 | H51 | 1.081986 |
| C34 | H52 | 1.082382 |
Solvation input
| CPCM Dielectric | -0.04715328Eh |
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 | -1892.96971984 | Eh |
| Nuclear Repulsion | 3613.18876878 | Eh |
| Electronic Energy | -5506.15848862 | Eh |
| One Electron Energy | -9779.47742681 | Eh |
| Two Electron Energy | 4273.31893819 | Eh |
| Potential Energy | -3778.76128136 | Eh |
| Kinetic Energy | 1885.79156152 | Eh |
| Virial Ratio | 2.00380644 | |
| Dispersion correction | -0.025270970 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -47.94002 | 44.82293 | -3.11709 |
| y | 12.87820 | -15.86293 | -2.98473 |
| z | 3.80972 | -2.59822 | 1.21149 |
| μ [Debye] | 11.39355 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96971984 | Eh |
| Final Single Point Energy | -1892.99499081 | |
| CPCM Dielectric | -0.04715328 | Eh |
| Nuclear Repulsion | 3613.18876878 | Eh |
| Dispersion correction | -0.025270970 | Eh |
Report data
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