GENERAL INFO
| Title: | Metaflumizone_Z_CONF32_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/346506 |
| 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 | 1.340461 |
| F2 | C24 | 1.339775 |
| F3 | C24 | 1.334530 |
| F4 | C36 | 1.334131 |
| F5 | C36 | 1.333654 |
| F6 | C36 | 1.323642 |
| O7 | C32 | 1.385934 |
| O7 | C36 | 1.335782 |
| O8 | C29 | 1.219923 |
| N9 | C14 | 1.270274 |
| N9 | N10 | 1.337854 |
| N10 | C29 | 1.375564 |
| N10 | H47 | 1.014880 |
| N11 | H48 | 1.012677 |
| N11 | C29 | 1.356819 |
| N11 | C28 | 1.393280 |
| N12 | C35 | 1.152311 |
| C13 | C14 | 1.509107 |
| C13 | H38 | 1.093712 |
| C13 | C16 | 1.498544 |
| C13 | H37 | 1.094322 |
| C14 | C15 | 1.482352 |
| C15 | C19 | 1.394636 |
| C15 | C17 | 1.390748 |
| C16 | C21 | 1.391330 |
| C16 | C20 | 1.392854 |
| C17 | C18 | 1.390405 |
| C17 | H39 | 1.084197 |
| C18 | C22 | 1.386925 |
| C18 | C24 | 1.496889 |
| C19 | H40 | 1.082761 |
| C19 | C23 | 1.383525 |
| C20 | H41 | 1.083088 |
| C20 | C25 | 1.382302 |
| C21 | C26 | 1.383366 |
| C21 | H42 | 1.083023 |
| C22 | H43 | 1.081266 |
| C22 | C23 | 1.387347 |
| C23 | H44 | 1.081614 |
| C25 | H45 | 1.081908 |
| C25 | C27 | 1.394975 |
| C26 | H46 | 1.081787 |
| C26 | C27 | 1.393885 |
| C27 | C35 | 1.425742 |
| C28 | C30 | 1.392123 |
| C28 | C31 | 1.397531 |
| C30 | C33 | 1.389486 |
| C30 | H49 | 1.077041 |
| C31 | C34 | 1.380214 |
| C31 | H50 | 1.083983 |
| C32 | C34 | 1.386858 |
| C32 | C33 | 1.383342 |
| C33 | H51 | 1.080317 |
| C34 | H52 | 1.082872 |
Solvation input
| CPCM Dielectric | -0.04493343Eh |
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 | -1892.96561623 | Eh |
| Nuclear Repulsion | 3656.62558267 | Eh |
| Electronic Energy | -5549.59119890 | Eh |
| One Electron Energy | -9866.73459830 | Eh |
| Two Electron Energy | 4317.14339940 | Eh |
| Potential Energy | -3778.73982587 | Eh |
| Kinetic Energy | 1885.77420964 | Eh |
| Virial Ratio | 2.00381350 | |
| Dispersion correction | -0.027450660 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.45960 | -23.16502 | 5.29458 |
| y | 19.49009 | -19.32900 | 0.16109 |
| z | 13.50792 | -11.95699 | 1.55092 |
| μ [Debye] | 14.02923 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1892.96561623 | Eh |
| Final Single Point Energy | -1892.99306689 | |
| CPCM Dielectric | -0.04493343 | Eh |
| Nuclear Repulsion | 3656.62558267 | Eh |
| Dispersion correction | -0.027450660 | Eh |
Report data
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