GENERAL INFO
| Title: | Flucycloxuron_Z_CONF346_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343750 |
| 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 | 1.731153 |
| F2 | C30 | 1.335530 |
| F3 | C31 | 1.333820 |
| O4 | N7 | 1.357014 |
| O4 | C20 | 1.425662 |
| O5 | C27 | 1.214221 |
| O6 | C29 | 1.214687 |
| N7 | C13 | 1.275218 |
| N8 | C27 | 1.346494 |
| N8 | C24 | 1.399091 |
| N8 | H50 | 1.015097 |
| N9 | H51 | 1.012616 |
| N9 | C27 | 1.404807 |
| N9 | C29 | 1.359978 |
| C10 | C12 | 1.498424 |
| C10 | H35 | 1.086520 |
| C10 | C11 | 1.499475 |
| C10 | C13 | 1.487524 |
| C11 | H36 | 1.083136 |
| C11 | C12 | 1.492187 |
| C11 | H37 | 1.082472 |
| C12 | H39 | 1.082372 |
| C12 | H38 | 1.082405 |
| C13 | C14 | 1.478755 |
| C14 | C16 | 1.393492 |
| C14 | C15 | 1.397360 |
| C15 | C17 | 1.382169 |
| C15 | H40 | 1.081399 |
| C16 | C18 | 1.386943 |
| C16 | H41 | 1.081262 |
| C17 | C19 | 1.387636 |
| C17 | H42 | 1.081495 |
| C18 | C19 | 1.383588 |
| C18 | H43 | 1.081529 |
| C20 | C21 | 1.498861 |
| C20 | H45 | 1.093984 |
| C20 | H44 | 1.090991 |
| C21 | C22 | 1.392077 |
| C21 | C23 | 1.387596 |
| C22 | C25 | 1.381726 |
| C22 | H46 | 1.083765 |
| C23 | C26 | 1.387208 |
| C23 | H47 | 1.083447 |
| C24 | C26 | 1.393616 |
| C24 | C25 | 1.397239 |
| C25 | H48 | 1.084107 |
| C26 | H49 | 1.077282 |
| C28 | C30 | 1.387469 |
| C28 | C31 | 1.387964 |
| C28 | C29 | 1.492759 |
| C30 | C32 | 1.378619 |
| C31 | C33 | 1.378303 |
| C32 | H52 | 1.081587 |
| C32 | C34 | 1.386353 |
| C33 | H53 | 1.081500 |
| C33 | C34 | 1.387182 |
| C34 | H54 | 1.081336 |
Solvation input
| CPCM Dielectric | -0.04042858Eh |
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 | -2014.66482834 | Eh |
| Nuclear Repulsion | 3312.97225667 | Eh |
| Electronic Energy | -5327.63708501 | Eh |
| One Electron Energy | -9346.25595821 | Eh |
| Two Electron Energy | 4018.61887320 | Eh |
| Potential Energy | -4022.34320045 | Eh |
| Kinetic Energy | 2007.67837211 | Eh |
| Virial Ratio | 2.00347987 | |
| Dispersion correction | -0.025039902 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.50511 | -31.38700 | -1.88189 |
| y | -23.39331 | 23.14662 | -0.24669 |
| z | -1.46274 | 0.60003 | -0.86271 |
| μ [Debye] | 5.29929 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66482834 | Eh |
| Final Single Point Energy | -2014.68986824 | |
| CPCM Dielectric | -0.04042858 | Eh |
| Nuclear Repulsion | 3312.97225667 | Eh |
| Dispersion correction | -0.025039902 | Eh |
Report data
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