GENERAL INFO
| Title: | Flucycloxuron_E_CONF302_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343996 |
| 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 | 1.732620 |
| F2 | C30 | 1.334677 |
| F3 | C31 | 1.336430 |
| O4 | C20 | 1.422758 |
| O4 | N7 | 1.369365 |
| O5 | C27 | 1.213706 |
| O6 | C29 | 1.214666 |
| N7 | C13 | 1.271905 |
| N8 | C24 | 1.399204 |
| N8 | H50 | 1.015365 |
| N8 | C27 | 1.346112 |
| N9 | H51 | 1.012339 |
| N9 | C27 | 1.406025 |
| N9 | C29 | 1.359442 |
| C10 | C12 | 1.505417 |
| C10 | C11 | 1.505466 |
| C10 | H35 | 1.083709 |
| C10 | C13 | 1.476232 |
| C11 | H36 | 1.082442 |
| C11 | C12 | 1.487958 |
| C11 | H37 | 1.082254 |
| C12 | H38 | 1.082146 |
| C12 | H39 | 1.082975 |
| C13 | C14 | 1.484156 |
| C14 | C16 | 1.390486 |
| C14 | C15 | 1.390857 |
| C15 | H40 | 1.082713 |
| C15 | C17 | 1.386197 |
| C16 | C18 | 1.386519 |
| C16 | H41 | 1.082661 |
| C17 | C19 | 1.386063 |
| C17 | H42 | 1.081644 |
| C18 | C19 | 1.385412 |
| C18 | H43 | 1.081689 |
| C20 | C21 | 1.500345 |
| C20 | H45 | 1.093867 |
| C20 | H44 | 1.091085 |
| C21 | C23 | 1.390023 |
| C21 | C22 | 1.391728 |
| C22 | H46 | 1.083779 |
| C22 | C25 | 1.382296 |
| C23 | C26 | 1.387175 |
| C23 | H47 | 1.082845 |
| C24 | C26 | 1.394031 |
| C24 | C25 | 1.396145 |
| C25 | H48 | 1.083776 |
| C26 | H49 | 1.077979 |
| C28 | C31 | 1.386418 |
| C28 | C30 | 1.387334 |
| C28 | C29 | 1.492988 |
| C30 | C32 | 1.378346 |
| C31 | C33 | 1.378964 |
| C32 | C34 | 1.387268 |
| C32 | H52 | 1.081393 |
| C33 | C34 | 1.386517 |
| C33 | H53 | 1.081487 |
| C34 | H54 | 1.081390 |
Solvation input
| CPCM Dielectric | -0.04167019Eh |
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 | -2014.66569259 | Eh |
| Nuclear Repulsion | 3285.49485649 | Eh |
| Electronic Energy | -5300.16054908 | Eh |
| One Electron Energy | -9291.07166900 | Eh |
| Two Electron Energy | 3990.91111992 | Eh |
| Potential Energy | -4022.33686790 | Eh |
| Kinetic Energy | 2007.67117531 | Eh |
| Virial Ratio | 2.00348390 | |
| Dispersion correction | -0.025181141 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.33448 | 27.59241 | 2.25792 |
| y | -6.25147 | 5.55269 | -0.69879 |
| z | 10.54081 | -9.96723 | 0.57358 |
| μ [Debye] | 6.18212 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66569259 | Eh |
| Final Single Point Energy | -2014.69087373 | |
| CPCM Dielectric | -0.04167019 | Eh |
| Nuclear Repulsion | 3285.49485649 | Eh |
| Dispersion correction | -0.025181141 | Eh |
Report data
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