GENERAL INFO
| Title: | Flucycloxuron_Z_CONF124_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343801 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C25H20ClF2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.731558 |
| F2 | C30 | 1.336679 |
| F3 | C31 | 1.333695 |
| O4 | N7 | 1.363272 |
| O4 | C20 | 1.417660 |
| O5 | C27 | 1.214310 |
| O6 | C29 | 1.215398 |
| N7 | C13 | 1.275634 |
| N8 | C27 | 1.345531 |
| N8 | C24 | 1.398626 |
| N8 | H50 | 1.015708 |
| N9 | C27 | 1.406445 |
| N9 | H51 | 1.012657 |
| N9 | C29 | 1.359852 |
| C10 | C13 | 1.487644 |
| C10 | H35 | 1.086086 |
| C10 | C11 | 1.496200 |
| C10 | C12 | 1.502203 |
| C11 | H37 | 1.082505 |
| C11 | C12 | 1.493990 |
| C11 | H36 | 1.083121 |
| C12 | H39 | 1.083306 |
| C12 | H38 | 1.082332 |
| C13 | C14 | 1.476497 |
| C14 | C16 | 1.393964 |
| C14 | C15 | 1.395386 |
| C15 | C17 | 1.384508 |
| C15 | H40 | 1.082244 |
| C16 | H41 | 1.082079 |
| C16 | C18 | 1.385468 |
| C17 | C19 | 1.386795 |
| C17 | H42 | 1.081812 |
| C18 | H43 | 1.081746 |
| C18 | C19 | 1.385232 |
| C20 | H44 | 1.093867 |
| C20 | C21 | 1.501308 |
| C20 | H45 | 1.092026 |
| C21 | C22 | 1.393579 |
| C21 | C23 | 1.386287 |
| C22 | C25 | 1.379635 |
| C22 | H46 | 1.083714 |
| C23 | H47 | 1.083775 |
| C23 | C26 | 1.390026 |
| C24 | C26 | 1.392550 |
| C24 | C25 | 1.398942 |
| C25 | H48 | 1.084327 |
| C26 | H49 | 1.077432 |
| C28 | C31 | 1.388619 |
| C28 | C30 | 1.387589 |
| C28 | C29 | 1.492475 |
| C30 | C32 | 1.379156 |
| C31 | C33 | 1.378034 |
| C32 | H52 | 1.081532 |
| C32 | C34 | 1.386597 |
| C33 | C34 | 1.387140 |
| C33 | H53 | 1.081683 |
| C34 | H54 | 1.081373 |
Solvation input
| CPCM Dielectric | -0.04012872Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2014.66632628 | Eh |
| Nuclear Repulsion | 3294.91992316 | Eh |
| Electronic Energy | -5309.58624944 | Eh |
| One Electron Energy | -9309.69453634 | Eh |
| Two Electron Energy | 4000.10828689 | Eh |
| Potential Energy | -4022.31753284 | Eh |
| Kinetic Energy | 2007.65120656 | Eh |
| Virial Ratio | 2.00349419 | |
| Dispersion correction | -0.025437621 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.94689 | -22.28549 | -2.33859 |
| y | -20.22304 | 19.97412 | -0.24892 |
| z | 6.19228 | -4.90149 | 1.29079 |
| μ [Debye] | 6.81900 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66632628 | Eh |
| Final Single Point Energy | -2014.6917639 | |
| CPCM Dielectric | -0.04012872 | Eh |
| Nuclear Repulsion | 3294.91992316 | Eh |
| Dispersion correction | -0.025437621 | Eh |
Report data
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