GENERAL INFO
| Title: | Metaflumizone_E_CONF66_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346597 |
| 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 | 1.336125 |
| F2 | C24 | 1.339283 |
| F3 | C24 | 1.342050 |
| F4 | C36 | 1.335220 |
| F5 | C36 | 1.323935 |
| F6 | C36 | 1.335433 |
| O7 | C32 | 1.394036 |
| O7 | C36 | 1.336852 |
| O8 | C29 | 1.218402 |
| N9 | N10 | 1.334147 |
| N9 | C14 | 1.276267 |
| N10 | C29 | 1.376807 |
| N10 | H47 | 1.014050 |
| N11 | C28 | 1.392108 |
| N11 | H48 | 1.012372 |
| N11 | C29 | 1.356410 |
| N12 | C35 | 1.151874 |
| C13 | H37 | 1.095578 |
| C13 | H38 | 1.091122 |
| C13 | C14 | 1.507036 |
| C13 | C16 | 1.509963 |
| C14 | C15 | 1.475952 |
| C15 | C17 | 1.394056 |
| C15 | C19 | 1.394643 |
| C16 | C21 | 1.393085 |
| C16 | C20 | 1.393586 |
| C17 | C18 | 1.386533 |
| C17 | H39 | 1.082430 |
| C18 | C22 | 1.390194 |
| C18 | C24 | 1.497914 |
| C19 | C23 | 1.385868 |
| C19 | H40 | 1.082810 |
| C20 | H41 | 1.083096 |
| C20 | C25 | 1.382694 |
| C21 | C26 | 1.383038 |
| C21 | H42 | 1.083121 |
| C22 | H43 | 1.081491 |
| C22 | C23 | 1.385803 |
| C23 | H44 | 1.081795 |
| C25 | C27 | 1.394328 |
| C25 | H45 | 1.081794 |
| C26 | C27 | 1.393590 |
| C26 | H46 | 1.081914 |
| C27 | C35 | 1.425893 |
| C28 | C30 | 1.395726 |
| C28 | C31 | 1.397927 |
| C30 | C33 | 1.387020 |
| C30 | H49 | 1.077240 |
| C31 | C34 | 1.381782 |
| C31 | H50 | 1.083544 |
| C32 | C33 | 1.380891 |
| C32 | C34 | 1.383608 |
| C33 | H51 | 1.082257 |
| C34 | H52 | 1.082159 |
Solvation input
| CPCM Dielectric | -0.04727636Eh |
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 | -1892.97002803 | Eh |
| Nuclear Repulsion | 3603.06305158 | Eh |
| Electronic Energy | -5496.03307961 | Eh |
| One Electron Energy | -9759.27750916 | Eh |
| Two Electron Energy | 4263.24442955 | Eh |
| Potential Energy | -3778.73476527 | Eh |
| Kinetic Energy | 1885.76473725 | Eh |
| Virial Ratio | 2.00382089 | |
| Dispersion correction | -0.025093906 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -44.11394 | 40.93076 | -3.18318 |
| y | 9.55776 | -12.68551 | -3.12776 |
| z | -9.37000 | 8.62065 | -0.74935 |
| μ [Debye] | 11.50203 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.97002803 | Eh |
| Final Single Point Energy | -1892.99512193 | |
| CPCM Dielectric | -0.04727636 | Eh |
| Nuclear Repulsion | 3603.06305158 | Eh |
| Dispersion correction | -0.025093906 | Eh |
Report data
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