GENERAL INFO
| Title: | Flucycloxuron_E_CONF215_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344035 |
| 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 | 1.732130 |
| F2 | C30 | 1.334124 |
| F3 | C31 | 1.336030 |
| O4 | C20 | 1.419453 |
| O4 | N7 | 1.370577 |
| O5 | C27 | 1.214317 |
| O6 | C29 | 1.215363 |
| N7 | C13 | 1.271816 |
| N8 | C24 | 1.399143 |
| N8 | C27 | 1.346338 |
| N8 | H50 | 1.015298 |
| N9 | H51 | 1.012452 |
| N9 | C29 | 1.360579 |
| N9 | C27 | 1.404665 |
| C10 | C11 | 1.495788 |
| C10 | C12 | 1.511367 |
| C10 | C13 | 1.480730 |
| C10 | H35 | 1.084081 |
| C11 | H36 | 1.081548 |
| C11 | H37 | 1.082467 |
| C11 | C12 | 1.491422 |
| C12 | H39 | 1.082977 |
| C12 | H38 | 1.082449 |
| C13 | C14 | 1.482650 |
| C14 | C15 | 1.393114 |
| C14 | C16 | 1.391311 |
| C15 | H40 | 1.082473 |
| C15 | C17 | 1.384585 |
| C16 | C18 | 1.386853 |
| C16 | H41 | 1.082758 |
| C17 | C19 | 1.386798 |
| C17 | H42 | 1.081696 |
| C18 | H43 | 1.081645 |
| C18 | C19 | 1.384989 |
| C20 | C21 | 1.499621 |
| C20 | H45 | 1.094243 |
| C20 | H44 | 1.091413 |
| C21 | C23 | 1.389918 |
| C21 | C22 | 1.390689 |
| C22 | H46 | 1.084110 |
| C22 | C25 | 1.386170 |
| C23 | C26 | 1.383458 |
| C23 | H47 | 1.083362 |
| C24 | C26 | 1.395240 |
| C24 | C25 | 1.395157 |
| C25 | H48 | 1.078065 |
| C26 | H49 | 1.083912 |
| C28 | C29 | 1.491883 |
| C28 | C30 | 1.389351 |
| C28 | C31 | 1.388361 |
| C30 | C32 | 1.378373 |
| C31 | C33 | 1.378575 |
| C32 | H52 | 1.081556 |
| C32 | C34 | 1.387407 |
| C33 | H53 | 1.081689 |
| C33 | C34 | 1.386151 |
| C34 | H54 | 1.081377 |
Solvation input
| CPCM Dielectric | -0.04050591Eh |
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 | -2014.66553849 | Eh |
| Nuclear Repulsion | 3313.03875249 | Eh |
| Electronic Energy | -5327.70429098 | Eh |
| One Electron Energy | -9346.17154628 | Eh |
| Two Electron Energy | 4018.46725530 | Eh |
| Potential Energy | -4022.32335591 | Eh |
| Kinetic Energy | 2007.65781742 | Eh |
| Virial Ratio | 2.00349050 | |
| Dispersion correction | -0.025500017 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.02418 | 28.32872 | 2.30453 |
| y | -5.77168 | 4.86737 | -0.90431 |
| z | 14.31455 | -13.23899 | 1.07557 |
| μ [Debye] | 6.86073 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66553849 | Eh |
| Final Single Point Energy | -2014.6910385 | |
| CPCM Dielectric | -0.04050591 | Eh |
| Nuclear Repulsion | 3313.03875249 | Eh |
| Dispersion correction | -0.025500017 | Eh |
Report data
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