GENERAL INFO
| Title: | Metaflumizone_E_CONF118_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346605 |
| 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 | 1.340860 |
| F2 | C24 | 1.340248 |
| F3 | C24 | 1.334940 |
| F4 | C36 | 1.324867 |
| F5 | C36 | 1.334082 |
| F6 | C36 | 1.335195 |
| O7 | C32 | 1.392621 |
| O7 | C36 | 1.336650 |
| O8 | C29 | 1.218917 |
| N9 | N10 | 1.335589 |
| N9 | C14 | 1.276364 |
| N10 | C29 | 1.376543 |
| N10 | H47 | 1.013876 |
| N11 | C28 | 1.392621 |
| N11 | H48 | 1.012340 |
| N11 | C29 | 1.355960 |
| N12 | C35 | 1.151851 |
| C13 | H37 | 1.094511 |
| C13 | C14 | 1.508397 |
| C13 | H38 | 1.090036 |
| C13 | C16 | 1.511063 |
| C14 | C15 | 1.478268 |
| C15 | C17 | 1.397187 |
| C15 | C19 | 1.392436 |
| C16 | C20 | 1.393901 |
| C16 | C21 | 1.392410 |
| C17 | C18 | 1.384524 |
| C17 | H39 | 1.081349 |
| C18 | C22 | 1.392456 |
| C18 | C24 | 1.497399 |
| C19 | C23 | 1.387410 |
| C19 | H40 | 1.082261 |
| C20 | C25 | 1.381879 |
| C20 | H41 | 1.083051 |
| C21 | H42 | 1.083156 |
| C21 | C26 | 1.383776 |
| C22 | C23 | 1.382716 |
| C22 | H43 | 1.082684 |
| C23 | H44 | 1.081651 |
| C25 | C27 | 1.394724 |
| C25 | H45 | 1.081652 |
| C26 | H46 | 1.081789 |
| C26 | C27 | 1.392830 |
| C27 | C35 | 1.425806 |
| C28 | C31 | 1.395740 |
| C28 | C30 | 1.397915 |
| C30 | H49 | 1.083523 |
| C30 | C33 | 1.381527 |
| C31 | C34 | 1.387245 |
| C31 | H50 | 1.077262 |
| C32 | C34 | 1.381187 |
| C32 | C33 | 1.383902 |
| C33 | H51 | 1.082116 |
| C34 | H52 | 1.082401 |
Solvation input
| CPCM Dielectric | -0.04690369Eh |
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 | -1892.96915175 | Eh |
| Nuclear Repulsion | 3604.17520280 | Eh |
| Electronic Energy | -5497.14435455 | Eh |
| One Electron Energy | -9761.59026610 | Eh |
| Two Electron Energy | 4264.44591155 | Eh |
| Potential Energy | -3778.73529409 | Eh |
| Kinetic Energy | 1885.76614234 | Eh |
| Virial Ratio | 2.00381967 | |
| Dispersion correction | -0.024936984 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -43.12653 | 40.23959 | -2.88694 |
| y | 8.36280 | -11.48541 | -3.12261 |
| z | -19.32274 | 16.62176 | -2.70098 |
| μ [Debye] | 12.80531 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96915175 | Eh |
| Final Single Point Energy | -1892.99408874 | |
| CPCM Dielectric | -0.04690369 | Eh |
| Nuclear Repulsion | 3604.1752028 | Eh |
| Dispersion correction | -0.024936984 | Eh |
Report data
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