GENERAL INFO
| Title: | carfentrazone-ethyl_CONF170_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364504 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H14Cl2F3N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C16 | 1.803281 |
| Cl2 | C18 | 1.730582 |
| F3 | C20 | 1.332167 |
| F4 | C22 | 1.349638 |
| F5 | C22 | 1.351386 |
| O6 | C25 | 1.441773 |
| O6 | C24 | 1.315964 |
| O7 | C17 | 1.211122 |
| O8 | C24 | 1.203697 |
| N9 | N11 | 1.365551 |
| N9 | C14 | 1.401453 |
| N9 | C17 | 1.362448 |
| N10 | C19 | 1.382676 |
| N10 | C22 | 1.414529 |
| N10 | C17 | 1.388339 |
| N11 | C19 | 1.282514 |
| C12 | C13 | 1.500398 |
| C12 | C18 | 1.393909 |
| C12 | C15 | 1.389033 |
| C13 | H27 | 1.089783 |
| C13 | H28 | 1.093178 |
| C13 | C16 | 1.518894 |
| C14 | C20 | 1.385544 |
| C14 | C15 | 1.386412 |
| C15 | H29 | 1.082564 |
| C16 | H30 | 1.089725 |
| C16 | C24 | 1.519630 |
| C18 | C21 | 1.385360 |
| C19 | C23 | 1.478134 |
| C20 | C21 | 1.378121 |
| C21 | H31 | 1.082014 |
| C22 | H32 | 1.088615 |
| C23 | H35 | 1.089815 |
| C23 | H34 | 1.087457 |
| C23 | H33 | 1.089448 |
| C25 | H36 | 1.090797 |
| C25 | H37 | 1.088640 |
| C25 | C26 | 1.509817 |
| C26 | H40 | 1.089549 |
| C26 | H38 | 1.090879 |
| C26 | H39 | 1.090327 |
Solvation input
| CPCM Dielectric | -0.03296130Eh |
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 | -2190.11823944 | Eh |
| Nuclear Repulsion | 2692.18204554 | Eh |
| Electronic Energy | -4882.30028497 | Eh |
| One Electron Energy | -8366.79635361 | Eh |
| Two Electron Energy | 3484.49606864 | Eh |
| Potential Energy | -4374.02262013 | Eh |
| Kinetic Energy | 2183.90438069 | Eh |
| Virial Ratio | 2.00284530 | |
| Dispersion correction | -0.020306206 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.00202 | 24.41739 | -0.58463 |
| y | 17.37348 | -16.95959 | 0.41389 |
| z | 16.60759 | -15.64031 | 0.96728 |
| μ [Debye] | 3.05939 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11823944 | Eh |
| Final Single Point Energy | -2190.13854564 | |
| CPCM Dielectric | -0.0329613 | Eh |
| Nuclear Repulsion | 2692.18204554 | Eh |
| Dispersion correction | -0.020306206 | Eh |
Report data
This HTML file
