GENERAL INFO
| Title: | carfentrazone-ethyl_CONF22_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364486 |
| 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 | 1.798056 |
| Cl2 | C18 | 1.729242 |
| F3 | C20 | 1.331272 |
| F4 | C22 | 1.349824 |
| F5 | C22 | 1.350817 |
| O6 | C24 | 1.314937 |
| O6 | C25 | 1.442460 |
| O7 | C17 | 1.211635 |
| O8 | C24 | 1.203543 |
| N9 | C17 | 1.363118 |
| N9 | C14 | 1.400255 |
| N9 | N11 | 1.365567 |
| N10 | C22 | 1.413730 |
| N10 | C17 | 1.386061 |
| N10 | C19 | 1.383523 |
| N11 | C19 | 1.281983 |
| C12 | C18 | 1.393537 |
| C12 | C13 | 1.503746 |
| C12 | C15 | 1.390719 |
| C13 | H28 | 1.090184 |
| C13 | C16 | 1.523358 |
| C13 | H27 | 1.089915 |
| C14 | C20 | 1.387721 |
| C14 | C15 | 1.386144 |
| C15 | H29 | 1.082090 |
| C16 | H30 | 1.088700 |
| C16 | C24 | 1.520037 |
| C18 | C21 | 1.385511 |
| C19 | C23 | 1.477865 |
| C20 | C21 | 1.377072 |
| C21 | H31 | 1.082028 |
| C22 | H32 | 1.088351 |
| C23 | H34 | 1.089422 |
| C23 | H35 | 1.087250 |
| C23 | H33 | 1.089602 |
| C25 | H37 | 1.090005 |
| C25 | C26 | 1.509862 |
| C25 | H36 | 1.088337 |
| C26 | H38 | 1.090821 |
| C26 | H40 | 1.090009 |
| C26 | H39 | 1.089086 |
Solvation input
| CPCM Dielectric | -0.03121379Eh |
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 | -2190.11807824 | Eh |
| Nuclear Repulsion | 2779.90345287 | Eh |
| Electronic Energy | -4970.02153111 | Eh |
| One Electron Energy | -8542.27649186 | Eh |
| Two Electron Energy | 3572.25496075 | Eh |
| Potential Energy | -4374.03980888 | Eh |
| Kinetic Energy | 2183.92173064 | Eh |
| Virial Ratio | 2.00283726 | |
| Dispersion correction | -0.022023854 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.56362 | -0.19759 | 1.36602 |
| y | 14.06888 | -14.77545 | -0.70657 |
| z | 2.76475 | -2.05814 | 0.70660 |
| μ [Debye] | 4.30199 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2190.11807824 | Eh |
| Final Single Point Energy | -2190.14010209 | |
| CPCM Dielectric | -0.03121379 | Eh |
| Nuclear Repulsion | 2779.90345287 | Eh |
| Dispersion correction | -0.022023854 | Eh |
Report data
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