GENERAL INFO
| Title: | Chlorfluazuron_CONF15_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344193 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H9Cl3F5N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.721711 |
| Cl2 | C20 | 1.720215 |
| Cl3 | C23 | 1.716148 |
| F4 | C29 | 1.340050 |
| F5 | C29 | 1.335088 |
| F6 | C29 | 1.337304 |
| F7 | C30 | 1.336377 |
| F8 | C31 | 1.333326 |
| O9 | C16 | 1.362802 |
| O9 | C21 | 1.343516 |
| O10 | C26 | 1.213105 |
| O11 | C28 | 1.215166 |
| N12 | H37 | 1.016645 |
| N12 | C15 | 1.392556 |
| N12 | C26 | 1.350486 |
| N13 | H40 | 1.012732 |
| N13 | C26 | 1.401216 |
| N13 | C28 | 1.362054 |
| N14 | C27 | 1.327814 |
| N14 | C21 | 1.305802 |
| C15 | C18 | 1.396210 |
| C15 | C17 | 1.394141 |
| C16 | C19 | 1.384612 |
| C16 | C20 | 1.386086 |
| C17 | H35 | 1.077050 |
| C17 | C19 | 1.384002 |
| C18 | C20 | 1.379954 |
| C18 | H36 | 1.082995 |
| C21 | C23 | 1.397299 |
| C22 | C25 | 1.393611 |
| C22 | C27 | 1.382302 |
| C22 | C29 | 1.493899 |
| C23 | C25 | 1.373963 |
| C24 | C31 | 1.389798 |
| C24 | C28 | 1.490983 |
| C24 | C30 | 1.388744 |
| C25 | H38 | 1.082379 |
| C27 | H39 | 1.082715 |
| C30 | C32 | 1.378631 |
| C31 | C33 | 1.378216 |
| C32 | H41 | 1.081567 |
| C32 | C34 | 1.386345 |
| C33 | H42 | 1.081700 |
| C33 | C34 | 1.387212 |
| C34 | H43 | 1.081386 |
Solvation input
| CPCM Dielectric | -0.03423752Eh |
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 | -3037.59150060 | Eh |
| Nuclear Repulsion | 3871.48654305 | Eh |
| Electronic Energy | -6909.07804366 | Eh |
| One Electron Energy | -11886.72840892 | Eh |
| Two Electron Energy | 4977.65036526 | Eh |
| Potential Energy | -6067.13301966 | Eh |
| Kinetic Energy | 3029.54151906 | Eh |
| Virial Ratio | 2.00265716 | |
| Dispersion correction | -0.022439770 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 45.55053 | -42.01146 | 3.53907 |
| y | -3.13583 | 2.56046 | -0.57538 |
| z | 0.06556 | -0.62235 | -0.55679 |
| μ [Debye] | 9.22294 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3037.5915006 | Eh |
| Final Single Point Energy | -3037.61394037 | |
| CPCM Dielectric | -0.03423752 | Eh |
| Nuclear Repulsion | 3871.48654305 | Eh |
| Dispersion correction | -0.022439770 | Eh |
Report data
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