GENERAL INFO
| Title: | Flucycloxuron_E_CONF258_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344016 |
| 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 | 1.732492 |
| F2 | C30 | 1.332955 |
| F3 | C31 | 1.336793 |
| O4 | N7 | 1.373473 |
| O4 | C20 | 1.413124 |
| O5 | C27 | 1.214584 |
| O6 | C29 | 1.215382 |
| N7 | C13 | 1.271636 |
| N8 | H50 | 1.015159 |
| N8 | C24 | 1.399100 |
| N8 | C27 | 1.345620 |
| N9 | H51 | 1.011384 |
| N9 | C27 | 1.405027 |
| N9 | C29 | 1.360660 |
| C10 | C12 | 1.505681 |
| C10 | C13 | 1.475820 |
| C10 | C11 | 1.506299 |
| C10 | H35 | 1.083638 |
| C11 | C12 | 1.487744 |
| C11 | H37 | 1.082231 |
| C11 | H36 | 1.082726 |
| C12 | H38 | 1.082181 |
| C12 | H39 | 1.082735 |
| C13 | C14 | 1.484220 |
| C14 | C16 | 1.390779 |
| C14 | C15 | 1.390554 |
| C15 | H40 | 1.082612 |
| C15 | C17 | 1.386497 |
| C16 | C18 | 1.386492 |
| C16 | H41 | 1.082879 |
| C17 | H42 | 1.081662 |
| C17 | C19 | 1.385649 |
| C18 | C19 | 1.385871 |
| C18 | H43 | 1.081615 |
| C20 | H44 | 1.092754 |
| C20 | C21 | 1.503549 |
| C20 | H45 | 1.095133 |
| C21 | C22 | 1.389532 |
| C21 | C23 | 1.389992 |
| C22 | C25 | 1.386808 |
| C22 | H46 | 1.083381 |
| C23 | H47 | 1.083662 |
| C23 | C26 | 1.383111 |
| C24 | C26 | 1.395772 |
| C24 | C25 | 1.395111 |
| C25 | H48 | 1.077297 |
| C26 | H49 | 1.084012 |
| C28 | C29 | 1.491419 |
| C28 | C31 | 1.389346 |
| C28 | C30 | 1.390435 |
| C30 | C32 | 1.378228 |
| C31 | C33 | 1.378999 |
| C32 | H52 | 1.081632 |
| C32 | C34 | 1.386931 |
| C33 | H53 | 1.081514 |
| C33 | C34 | 1.386427 |
| C34 | H54 | 1.081373 |
Solvation input
| CPCM Dielectric | -0.04202890Eh |
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 | -2014.66587213 | Eh |
| Nuclear Repulsion | 3297.98598782 | Eh |
| Electronic Energy | -5312.65185995 | Eh |
| One Electron Energy | -9316.03560295 | Eh |
| Two Electron Energy | 4003.38374300 | Eh |
| Potential Energy | -4022.32269452 | Eh |
| Kinetic Energy | 2007.65682239 | Eh |
| Virial Ratio | 2.00349116 | |
| Dispersion correction | -0.025696077 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.29620 | 25.64716 | 2.35096 |
| y | -8.28727 | 7.45584 | -0.83142 |
| z | 9.97529 | -9.07310 | 0.90219 |
| μ [Debye] | 6.74043 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66587213 | Eh |
| Final Single Point Energy | -2014.69156821 | |
| CPCM Dielectric | -0.0420289 | Eh |
| Nuclear Repulsion | 3297.98598782 | Eh |
| Dispersion correction | -0.025696077 | Eh |
Report data
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