GENERAL INFO
| Title: | Metaflumizone_E_CONF87_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346585 |
| 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 | 1.340972 |
| F2 | C24 | 1.334986 |
| F3 | C24 | 1.341846 |
| F4 | C36 | 1.335361 |
| F5 | C36 | 1.334917 |
| F6 | C36 | 1.323285 |
| O7 | C36 | 1.336848 |
| O7 | C32 | 1.393928 |
| O8 | C29 | 1.219104 |
| N9 | N10 | 1.335739 |
| N9 | C14 | 1.274688 |
| N10 | H47 | 1.013434 |
| N10 | C29 | 1.375806 |
| N11 | C28 | 1.392183 |
| N11 | H48 | 1.012289 |
| N11 | C29 | 1.356398 |
| N12 | C35 | 1.151939 |
| C13 | H37 | 1.094155 |
| C13 | C16 | 1.506049 |
| C13 | H38 | 1.092550 |
| C13 | C14 | 1.510152 |
| C14 | C15 | 1.479288 |
| C15 | C17 | 1.390331 |
| C15 | C19 | 1.395147 |
| C16 | C21 | 1.393863 |
| C16 | C20 | 1.391216 |
| C17 | H39 | 1.082614 |
| C17 | C18 | 1.389481 |
| C18 | C22 | 1.387173 |
| C18 | C24 | 1.496907 |
| C19 | C23 | 1.383444 |
| C19 | H40 | 1.082343 |
| C20 | C25 | 1.383326 |
| C20 | H41 | 1.082928 |
| C21 | C26 | 1.382107 |
| C21 | H42 | 1.083587 |
| C22 | C23 | 1.387903 |
| C22 | H43 | 1.081105 |
| C23 | H44 | 1.081844 |
| C25 | C27 | 1.393311 |
| C25 | H45 | 1.081730 |
| C26 | H46 | 1.081927 |
| C26 | C27 | 1.395036 |
| C27 | C35 | 1.425918 |
| C28 | C30 | 1.398128 |
| C28 | C31 | 1.395862 |
| C30 | H49 | 1.083580 |
| C30 | C33 | 1.381816 |
| C31 | C34 | 1.387075 |
| C31 | H50 | 1.077192 |
| C32 | C33 | 1.383682 |
| C32 | C34 | 1.380771 |
| C33 | H51 | 1.082122 |
| C34 | H52 | 1.082357 |
Solvation input
| CPCM Dielectric | -0.04824884Eh |
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 | -1892.96837429 | Eh |
| Nuclear Repulsion | 3576.95030859 | Eh |
| Electronic Energy | -5469.91868288 | Eh |
| One Electron Energy | -9706.87374371 | Eh |
| Two Electron Energy | 4236.95506083 | Eh |
| Potential Energy | -3778.74055151 | Eh |
| Kinetic Energy | 1885.77217722 | Eh |
| Virial Ratio | 2.00381605 | |
| Dispersion correction | -0.025779405 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.37459 | 22.36399 | -0.01060 |
| y | 9.84020 | -10.59901 | -0.75881 |
| z | 5.97018 | -5.18273 | 0.78745 |
| μ [Debye] | 2.77973 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96837429 | Eh |
| Final Single Point Energy | -1892.9941537 | |
| CPCM Dielectric | -0.04824884 | Eh |
| Nuclear Repulsion | 3576.95030859 | Eh |
| Dispersion correction | -0.025779405 | Eh |
Report data
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